Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-90574.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= 90576. 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 13-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=acetone) ---------------------------------------------------------------------- 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=19,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.01038 SCF Done: E(RM062X) = -1794.88171585 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96746 -25.28538 -25.27471 -19.64750 -14.86410 Alpha occ. eigenvalues -- -14.80413 -14.77375 -14.77257 -14.76442 -10.65425 Alpha occ. eigenvalues -- -10.65011 -10.63678 -10.62778 -10.62721 -10.60799 Alpha occ. eigenvalues -- -10.60687 -10.60106 -10.59997 -10.59972 -10.59117 Alpha occ. eigenvalues -- -10.58461 -10.57956 -10.57855 -10.57764 -10.57360 Alpha occ. eigenvalues -- -10.57170 -10.57064 -10.56980 -10.56639 -10.56392 Alpha occ. eigenvalues -- -10.54054 -8.31362 -6.23331 -6.23110 -6.22927 Alpha occ. eigenvalues -- -1.38125 -1.37623 -1.21530 -1.16417 -1.08937 Alpha occ. eigenvalues -- -1.02593 -1.02499 -0.98739 -0.98539 -0.95991 Alpha occ. eigenvalues -- -0.92921 -0.90454 -0.89861 -0.87129 -0.86476 Alpha occ. eigenvalues -- -0.86368 -0.84266 -0.82227 -0.76524 -0.74373 Alpha occ. eigenvalues -- -0.72973 -0.72630 -0.72403 -0.71345 -0.69228 Alpha occ. eigenvalues -- -0.68555 -0.66965 -0.65445 -0.63872 -0.62927 Alpha occ. eigenvalues -- -0.62316 -0.61649 -0.60586 -0.59527 -0.57995 Alpha occ. eigenvalues -- -0.57556 -0.57177 -0.56666 -0.55550 -0.54644 Alpha occ. eigenvalues -- -0.54021 -0.53677 -0.52761 -0.52243 -0.51289 Alpha occ. eigenvalues -- -0.50998 -0.50722 -0.50346 -0.50094 -0.49301 Alpha occ. eigenvalues -- -0.48385 -0.47547 -0.47153 -0.46819 -0.46033 Alpha occ. eigenvalues -- -0.44856 -0.44840 -0.43900 -0.43381 -0.43096 Alpha occ. eigenvalues -- -0.42905 -0.42758 -0.42187 -0.41987 -0.41236 Alpha occ. eigenvalues -- -0.40213 -0.39678 -0.37338 -0.36595 -0.35767 Alpha occ. eigenvalues -- -0.35379 -0.34199 -0.34078 -0.33239 -0.32569 Alpha occ. eigenvalues -- -0.31872 -0.30438 -0.27924 Alpha virt. eigenvalues -- -0.03315 0.00468 0.01592 0.01937 0.02859 Alpha virt. eigenvalues -- 0.03948 0.04927 0.07814 0.07991 0.08826 Alpha virt. eigenvalues -- 0.12258 0.12769 0.13562 0.14457 0.15089 Alpha virt. eigenvalues -- 0.15871 0.16268 0.17096 0.17730 0.18458 Alpha virt. eigenvalues -- 0.18765 0.19141 0.19255 0.19770 0.20491 Alpha virt. eigenvalues -- 0.21128 0.21195 0.21457 0.22419 0.22922 Alpha virt. eigenvalues -- 0.23034 0.23526 0.24474 0.24689 0.25142 Alpha virt. eigenvalues -- 0.25612 0.26082 0.26402 0.27363 0.28899 Alpha virt. eigenvalues -- 0.29372 0.29539 0.29946 0.31046 0.31470 Alpha virt. eigenvalues -- 0.32888 0.33543 0.33937 0.34589 0.36252 Alpha virt. eigenvalues -- 0.36811 0.37182 0.38382 0.39439 0.40946 Alpha virt. eigenvalues -- 0.41719 0.42086 0.42930 0.44282 0.44688 Alpha virt. eigenvalues -- 0.47667 0.47881 0.48652 0.49722 0.52534 Alpha virt. eigenvalues -- 0.52893 0.54122 0.54171 0.54993 0.55870 Alpha virt. eigenvalues -- 0.56071 0.56291 0.56846 0.57260 0.58005 Alpha virt. eigenvalues -- 0.58377 0.59047 0.59231 0.59406 0.60382 Alpha virt. eigenvalues -- 0.60567 0.61499 0.61957 0.62500 0.62593 Alpha virt. eigenvalues -- 0.62922 0.63190 0.63708 0.63913 0.64450 Alpha virt. eigenvalues -- 0.65545 0.65677 0.66362 0.66579 0.67548 Alpha virt. eigenvalues -- 0.67914 0.69362 0.69805 0.69862 0.70287 Alpha virt. eigenvalues -- 0.70582 0.70918 0.71235 0.71588 0.72559 Alpha virt. eigenvalues -- 0.73237 0.74688 0.75308 0.76308 0.77107 Alpha virt. eigenvalues -- 0.77332 0.78119 0.78923 0.79754 0.80578 Alpha virt. eigenvalues -- 0.81092 0.81989 0.82735 0.83069 0.83358 Alpha virt. eigenvalues -- 0.83552 0.84090 0.84354 0.85110 0.85578 Alpha virt. eigenvalues -- 0.86435 0.87046 0.87521 0.87967 0.88289 Alpha virt. eigenvalues -- 0.88797 0.89081 0.89212 0.90241 0.90813 Alpha virt. eigenvalues -- 0.91373 0.91427 0.92360 0.92590 0.92855 Alpha virt. eigenvalues -- 0.93553 0.93908 0.94963 0.95163 0.95514 Alpha virt. eigenvalues -- 0.96639 0.97881 0.98052 0.99318 0.99882 Alpha virt. eigenvalues -- 1.00104 1.00939 1.02110 1.02683 1.03449 Alpha virt. eigenvalues -- 1.03916 1.04343 1.05027 1.06003 1.06736 Alpha virt. eigenvalues -- 1.08046 1.08689 1.09225 1.11079 1.12733 Alpha virt. eigenvalues -- 1.14296 1.15369 1.16461 1.17273 1.18503 Alpha virt. eigenvalues -- 1.19113 1.19845 1.20790 1.21161 1.21826 Alpha virt. eigenvalues -- 1.23054 1.24109 1.25512 1.27089 1.27366 Alpha virt. eigenvalues -- 1.27933 1.28743 1.29071 1.30089 1.31484 Alpha virt. eigenvalues -- 1.31982 1.32771 1.34406 1.35511 1.36635 Alpha virt. eigenvalues -- 1.36993 1.37832 1.39097 1.39785 1.41146 Alpha virt. eigenvalues -- 1.41684 1.42067 1.42302 1.43086 1.43397 Alpha virt. eigenvalues -- 1.43699 1.43789 1.44344 1.45046 1.45837 Alpha virt. eigenvalues -- 1.47935 1.48314 1.48787 1.49265 1.49383 Alpha virt. eigenvalues -- 1.50265 1.51671 1.52620 1.54061 1.54533 Alpha virt. eigenvalues -- 1.55758 1.56501 1.57241 1.57841 1.58554 Alpha virt. eigenvalues -- 1.60988 1.63421 1.65832 1.65936 1.67180 Alpha virt. eigenvalues -- 1.68214 1.70368 1.71439 1.72366 1.74193 Alpha virt. eigenvalues -- 1.76275 1.76993 1.78769 1.79079 1.79796 Alpha virt. eigenvalues -- 1.80826 1.80911 1.81900 1.82550 1.83825 Alpha virt. eigenvalues -- 1.84400 1.84886 1.85575 1.85902 1.86235 Alpha virt. eigenvalues -- 1.87438 1.87616 1.89101 1.89848 1.90497 Alpha virt. eigenvalues -- 1.91096 1.91606 1.92968 1.94575 1.95936 Alpha virt. eigenvalues -- 1.96172 1.97003 1.97064 1.97460 1.97665 Alpha virt. eigenvalues -- 1.98115 1.98432 1.99920 2.00304 2.00979 Alpha virt. eigenvalues -- 2.01240 2.01459 2.02805 2.03237 2.04245 Alpha virt. eigenvalues -- 2.05040 2.05497 2.05719 2.07990 2.09051 Alpha virt. eigenvalues -- 2.09457 2.09860 2.10438 2.10878 2.11715 Alpha virt. eigenvalues -- 2.13055 2.13625 2.14211 2.14486 2.15702 Alpha virt. eigenvalues -- 2.16485 2.16807 2.18940 2.19613 2.20162 Alpha virt. eigenvalues -- 2.21995 2.22401 2.24703 2.25198 2.26238 Alpha virt. eigenvalues -- 2.27193 2.28058 2.28306 2.29049 2.29582 Alpha virt. eigenvalues -- 2.30552 2.30710 2.31276 2.32194 2.32307 Alpha virt. eigenvalues -- 2.33243 2.34510 2.34609 2.36241 2.36515 Alpha virt. eigenvalues -- 2.38305 2.38661 2.38794 2.40413 2.40915 Alpha virt. eigenvalues -- 2.42018 2.42375 2.42932 2.43762 2.44370 Alpha virt. eigenvalues -- 2.44942 2.46677 2.47598 2.48211 2.49174 Alpha virt. eigenvalues -- 2.50237 2.51125 2.51825 2.52109 2.53294 Alpha virt. eigenvalues -- 2.53720 2.55174 2.55904 2.55998 2.57591 Alpha virt. eigenvalues -- 2.58834 2.59499 2.60034 2.60422 2.60649 Alpha virt. eigenvalues -- 2.61042 2.61502 2.62315 2.63658 2.64372 Alpha virt. eigenvalues -- 2.64846 2.66464 2.66827 2.67694 2.68078 Alpha virt. eigenvalues -- 2.68634 2.70355 2.70950 2.71034 2.71580 Alpha virt. eigenvalues -- 2.73975 2.74833 2.76460 2.77111 2.78226 Alpha virt. eigenvalues -- 2.78476 2.79750 2.81114 2.81826 2.84290 Alpha virt. eigenvalues -- 2.84813 2.85762 2.86049 2.87899 2.89715 Alpha virt. eigenvalues -- 2.90536 2.92270 2.92625 2.94310 2.96409 Alpha virt. eigenvalues -- 2.98522 2.99117 3.02771 3.05673 3.05882 Alpha virt. eigenvalues -- 3.06390 3.08464 3.10828 3.11726 3.13406 Alpha virt. eigenvalues -- 3.16263 3.18209 3.19773 3.20212 3.20287 Alpha virt. eigenvalues -- 3.22381 3.24138 3.26261 3.29649 3.30645 Alpha virt. eigenvalues -- 3.35310 3.35819 3.37512 3.39323 3.45283 Alpha virt. eigenvalues -- 3.45616 3.46353 3.47214 3.49867 3.51117 Alpha virt. eigenvalues -- 3.51818 3.55696 3.57588 3.77656 3.81971 Alpha virt. eigenvalues -- 3.82837 4.01107 4.04248 4.06788 4.09971 Alpha virt. eigenvalues -- 4.10277 4.11783 4.15212 4.16737 4.17192 Alpha virt. eigenvalues -- 4.18695 4.20083 4.25024 4.29545 4.33669 Alpha virt. eigenvalues -- 4.37857 4.38374 4.43133 4.43700 4.45189 Alpha virt. eigenvalues -- 4.45888 4.50278 4.53674 4.61941 4.64877 Alpha virt. eigenvalues -- 4.65413 4.77642 4.87962 4.91637 5.33598 Alpha virt. eigenvalues -- 5.75974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.322082 -0.000084 -0.000000 0.000073 0.000109 -0.089504 2 F -0.000084 9.118405 -0.000001 0.000016 -0.001607 -0.000001 3 F -0.000000 -0.000001 9.094487 0.000000 -0.000000 -0.000000 4 O 0.000073 0.000016 0.000000 8.251946 -0.004322 0.002847 5 N 0.000109 -0.001607 -0.000000 -0.004322 6.797616 0.000012 6 N -0.089504 -0.000001 -0.000000 0.002847 0.000012 6.898619 7 N -0.000002 -0.000007 -0.000000 -0.013028 0.260615 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083941 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003861 0.001168 0.000000 0.226262 -0.044240 -0.003438 11 C -0.061623 -0.005255 -0.000000 -0.066696 0.003849 -0.065459 12 C 0.003606 -0.001115 -0.000000 -0.049183 0.232359 -0.003479 13 C -0.000245 -0.061112 0.000033 -0.061435 -0.015584 0.000019 14 C 0.003375 0.000086 -0.000000 -0.003714 -0.000094 -0.006490 15 C 0.317913 -0.000028 0.000000 -0.002846 0.000467 0.457079 16 C -0.000060 0.269179 0.003204 0.003063 0.000569 -0.000001 17 C 0.000004 0.002865 0.003130 -0.007410 0.000281 0.000003 18 C -0.083503 -0.000000 -0.000000 0.000315 -0.000005 0.437201 19 C -0.000001 -0.039687 -0.039410 -0.000048 0.000039 0.000000 20 C -0.000000 -0.000013 -0.042467 0.000899 0.000017 0.000000 21 C -0.000003 0.000796 0.000000 -0.000177 0.384796 -0.000000 22 C 0.323086 0.000000 0.000000 -0.000013 -0.000001 -0.118206 23 C -0.000000 0.002401 0.286403 -0.000016 0.000019 0.000000 24 C 0.003863 0.000000 -0.000000 0.000022 -0.000000 -0.070891 25 C 0.000000 -0.000002 0.000000 0.000165 -0.119619 -0.000000 26 C 0.000229 0.000000 0.000000 0.000000 0.000000 0.004820 27 C 0.000105 -0.000000 0.000000 -0.000100 0.000000 -0.009114 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000754 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001076 0.010220 0.000000 0.003149 0.000009 0.003785 33 H -0.002184 0.000200 0.000000 -0.000482 -0.037154 0.001633 34 H 0.002003 0.008637 0.000000 0.003527 -0.032550 0.000211 35 H 0.000221 -0.000001 -0.000000 0.006805 -0.000002 0.007607 36 H -0.000158 0.000005 0.000000 -0.000444 -0.000001 0.000284 37 H 0.000806 0.000000 0.000000 0.000224 0.000001 -0.000324 38 H 0.000006 0.000002 0.000000 0.293296 -0.006327 -0.000006 39 H -0.000000 -0.000019 -0.000021 0.016743 0.000033 -0.000000 40 H 0.000000 -0.000779 -0.001735 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001116 0.000003 -0.000001 0.000000 42 H -0.000000 0.001744 -0.000000 -0.000000 -0.042453 -0.000000 43 H -0.028733 0.000000 -0.000000 -0.000000 0.000000 0.003877 44 H 0.000000 -0.000000 0.000000 0.000003 0.004937 0.000000 45 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000102 -0.000000 -0.000000 0.000429 -0.000000 0.014646 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003861 -0.061623 0.003606 2 F -0.000007 0.000027 0.000000 0.001168 -0.005255 -0.001115 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013028 -0.000009 -0.000000 0.226262 -0.066696 -0.049183 5 N 0.260615 -0.083941 0.000000 -0.044240 0.003849 0.232359 6 N 0.000002 0.000000 -0.000000 -0.003438 -0.065459 -0.003479 7 N 6.846196 -0.068615 -0.000000 -0.000359 0.000074 -0.058710 8 N -0.068615 6.765274 0.000000 -0.000120 0.000000 0.005371 9 N -0.000000 0.000000 6.716917 -0.000000 0.000000 0.000000 10 C -0.000359 -0.000120 -0.000000 4.936385 0.355545 0.340789 11 C 0.000074 0.000000 0.000000 0.355545 5.123042 -0.054561 12 C -0.058710 0.005371 0.000000 0.340789 -0.054561 5.028718 13 C -0.000993 -0.000786 -0.000000 0.284861 -0.070783 -0.071496 14 C -0.000001 -0.000000 -0.000000 -0.045667 0.357977 0.005438 15 C -0.000019 0.000000 0.000000 -0.044527 0.319870 -0.008496 16 C 0.000079 -0.000328 0.000000 -0.047784 0.001035 -0.005315 17 C 0.000778 -0.000120 -0.000000 -0.042204 -0.004184 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-0.000000 -0.000000 0.000000 0.000171 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000029 -0.000000 0.000002 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000091 -0.000000 -0.000000 0.000000 0.000000 43 H 0.463497 -0.000000 0.001516 -0.000008 -0.000000 0.000000 44 H -0.000000 0.495652 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001516 -0.000000 0.534856 -0.000125 -0.003943 0.000015 46 H -0.000008 -0.000000 -0.000125 0.522000 0.000014 -0.003979 47 H -0.000000 0.000000 -0.003943 0.000014 0.515844 -0.000127 48 H 0.000000 0.000000 0.000015 -0.003979 -0.000127 0.517907 Mulliken charges: 1 1 S 0.293444 2 F -0.306041 3 F -0.302507 4 O -0.599865 5 N -0.297828 6 N -0.466366 7 N -0.328684 8 N -0.518813 9 N -0.518334 10 C 0.233621 11 C -0.126387 12 C -0.089144 13 C 0.001331 14 C -0.347572 15 C 0.039520 16 C 0.315613 17 C -0.149339 18 C 0.237993 19 C -0.222216 20 C -0.179181 21 C 0.272506 22 C -0.380583 23 C 0.349660 24 C 0.062972 25 C 0.212590 26 C -0.153977 27 C -0.146166 28 C -0.113654 29 C -0.108606 30 C 0.041316 31 C 0.260267 32 H 0.146895 33 H 0.185765 34 H 0.173714 35 H 0.152333 36 H 0.132240 37 H 0.137628 38 H 0.360376 39 H 0.162218 40 H 0.179392 41 H 0.164914 42 H 0.199315 43 H 0.201741 44 H 0.174354 45 H 0.156117 46 H 0.164867 47 H 0.171948 48 H 0.170612 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293444 2 F -0.306041 3 F -0.302507 4 O -0.239488 5 N -0.297828 6 N -0.466366 7 N -0.328684 8 N -0.518813 9 N -0.518334 10 C 0.233621 11 C 0.020508 12 C 0.270335 13 C 0.001331 14 C 0.074629 15 C 0.039520 16 C 0.315613 17 C 0.012879 18 C 0.237993 19 C -0.042824 20 C -0.014267 21 C 0.471821 22 C -0.178842 23 C 0.349660 24 C 0.062972 25 C 0.386945 26 C 0.002140 27 C 0.018701 28 C 0.058294 29 C 0.062007 30 C 0.041316 31 C 0.260267 Electronic spatial extent (au): = 17288.6971 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7148 Y= -3.1887 Z= 5.1752 Tot= 7.6928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.3721 YY= -190.6716 ZZ= -166.1604 XY= -2.7181 XZ= 26.8129 YZ= -6.5487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6374 YY= 12.0631 ZZ= 36.5743 XY= -2.7181 XZ= 26.8129 YZ= -6.5487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -577.1224 YYY= 16.0833 ZZZ= -38.5153 XYY= 12.0517 XXY= -136.6881 XXZ= 223.0374 XZZ= -28.8747 YZZ= 12.9646 YYZ= -37.0066 XYZ= 22.6218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25562.9742 YYYY= -2711.7880 ZZZZ= -1976.5519 XXXY= -434.4786 XXXZ= 1712.7521 YYYX= 449.6396 YYYZ= 32.1282 ZZZX= 86.0682 ZZZY= 121.7935 XXYY= -3842.5085 XXZZ= -3425.2109 YYZZ= -791.4813 XXYZ= 41.0261 YYXZ= 70.6537 ZZXY= 8.6688 N-N= 3.111018892251D+03 E-N=-1.042216297608D+04 KE= 1.782478513958D+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 0.001026558 0.000480641 -0.001362802 2 9 -0.000309931 0.000058031 -0.001604173 3 9 -0.002373109 -0.000253908 -0.000648924 4 8 0.001199221 0.001252816 -0.001540011 5 7 -0.002134148 0.000946677 0.000778051 6 7 0.001060036 0.000390124 -0.001851778 7 7 -0.001021221 0.001229481 0.000439697 8 7 -0.000475842 0.001253192 -0.001172688 9 7 0.001223884 0.000373925 -0.000600227 10 6 -0.001172303 -0.000784970 0.001824035 11 6 -0.000475649 -0.000056546 0.000521520 12 6 0.000456624 -0.001343427 0.000825792 13 6 0.000271620 0.000148570 -0.000482709 14 6 -0.000214629 -0.000012101 0.000420636 15 6 -0.001834397 -0.000695814 0.002496167 16 6 0.000369333 -0.000347642 0.001944834 17 6 0.000622916 0.000026198 0.000182349 18 6 0.000193166 -0.000033553 0.000559395 19 6 -0.000828928 -0.000014318 0.000005153 20 6 -0.001024571 0.000084082 -0.000844244 21 6 0.002139136 -0.004271237 0.002592048 22 6 -0.000105649 -0.000175430 0.000082613 23 6 0.003497107 0.000299344 0.001057439 24 6 -0.000637797 -0.000001973 0.000167197 25 6 0.001057131 0.001519353 -0.002883057 26 6 0.000424013 -0.000514561 0.001248108 27 6 0.000336263 0.000070551 -0.000199233 28 6 0.001334614 -0.000067053 0.000681239 29 6 -0.000113835 0.000660589 -0.002131168 30 6 -0.000537412 -0.000161401 0.000287878 31 6 -0.001969557 -0.000536636 0.000772411 32 1 0.000411675 -0.000035045 -0.000444433 33 1 -0.000324466 0.000337263 0.000390970 34 1 0.000216791 0.000301791 -0.000183424 35 1 -0.000177585 -0.000451249 -0.000383742 36 1 0.000145137 -0.000060313 -0.000079934 37 1 -0.000146490 0.000073302 0.000021721 38 1 -0.000517713 -0.000183805 -0.000537685 39 1 -0.000568583 0.000142617 -0.000374882 40 1 0.000070411 -0.000070858 0.000291997 41 1 0.000319849 0.000050530 -0.000261275 42 1 0.000267313 -0.000047203 0.000153185 43 1 -0.000015688 -0.000163750 0.000421007 44 1 0.000074467 0.000143846 -0.000318622 45 1 0.000260060 0.000277756 -0.000254828 46 1 0.000813592 0.000388113 -0.000436585 47 1 -0.000361256 -0.000198889 0.000481548 48 1 -0.000450157 -0.000027108 -0.000050567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004271237 RMS 0.000975791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003730416 RMS 0.000618327 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00346 0.00361 0.00680 Eigenvalues --- 0.01045 0.01100 0.01244 0.01406 0.01576 Eigenvalues --- 0.01576 0.01637 0.01689 0.01710 0.01787 Eigenvalues --- 0.01999 0.02094 0.02103 0.02149 0.02155 Eigenvalues --- 0.02172 0.02182 0.02184 0.02185 0.02201 Eigenvalues --- 0.02209 0.02215 0.02235 0.02238 0.02244 Eigenvalues --- 0.02270 0.02275 0.02287 0.02293 0.02382 Eigenvalues --- 0.02484 0.02536 0.02569 0.03942 0.04446 Eigenvalues --- 0.04745 0.04976 0.05441 0.05650 0.05758 Eigenvalues --- 0.05768 0.06259 0.06940 0.09200 0.12613 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16519 Eigenvalues --- 0.16695 0.17010 0.18022 0.22000 0.22007 Eigenvalues --- 0.22378 0.22971 0.23130 0.23506 0.23683 Eigenvalues --- 0.23936 0.24000 0.24618 0.24751 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27113 0.27869 0.29261 Eigenvalues --- 0.29365 0.30106 0.31704 0.33133 0.34134 Eigenvalues --- 0.34455 0.34524 0.34569 0.34775 0.34784 Eigenvalues --- 0.35175 0.35381 0.35473 0.35484 0.35508 Eigenvalues --- 0.35540 0.35617 0.35695 0.35845 0.35975 Eigenvalues --- 0.36045 0.38389 0.39755 0.41880 0.42500 Eigenvalues --- 0.42958 0.43218 0.44938 0.45680 0.45746 Eigenvalues --- 0.46711 0.46763 0.47367 0.47375 0.47517 Eigenvalues --- 0.47690 0.47986 0.48209 0.49301 0.52124 Eigenvalues --- 0.52707 0.54210 0.54938 0.57891 0.58476 Eigenvalues --- 0.61454 0.66084 1.29497 RFO step: Lambda=-5.06076547D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06303615 RMS(Int)= 0.00084119 Iteration 2 RMS(Cart)= 0.00163810 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00102 0.00000 -0.00328 -0.00327 3.30002 R2 3.24584 -0.00089 0.00000 -0.00306 -0.00306 3.24278 R3 2.55841 -0.00162 0.00000 -0.00299 -0.00299 2.55542 R4 2.52650 0.00247 0.00000 0.00426 0.00426 2.53076 R5 2.65348 0.00235 0.00000 0.00523 0.00523 2.65871 R6 1.83928 -0.00002 0.00000 -0.00003 -0.00003 1.83925 R7 2.54789 0.00169 0.00000 0.00269 0.00269 2.55058 R8 2.73803 0.00076 0.00000 0.00198 0.00198 2.74001 R9 2.53983 -0.00214 0.00000 -0.00393 -0.00393 2.53589 R10 2.44409 0.00258 0.00000 0.00394 0.00394 2.44803 R11 2.60690 0.00141 0.00000 0.00305 0.00305 2.60995 R12 2.49906 -0.00079 0.00000 -0.00135 -0.00135 2.49772 R13 2.49270 0.00373 0.00000 0.00622 0.00622 2.49893 R14 2.55913 0.00144 0.00000 0.00296 0.00296 2.56209 R15 2.18721 0.00141 0.00000 0.00109 0.00109 2.18830 R16 2.94120 0.00060 0.00000 0.00221 0.00221 2.94341 R17 2.92426 0.00052 0.00000 0.00187 0.00187 2.92613 R18 2.89462 0.00011 0.00000 0.00037 0.00037 2.89499 R19 2.89248 0.00026 0.00000 0.00089 0.00089 2.89337 R20 2.84689 0.00072 0.00000 0.00228 0.00228 2.84917 R21 2.07105 -0.00054 0.00000 -0.00158 -0.00158 2.06946 R22 2.06569 -0.00020 0.00000 -0.00057 -0.00057 2.06511 R23 2.06027 -0.00034 0.00000 -0.00098 -0.00098 2.05929 R24 2.63178 0.00038 0.00000 0.00081 0.00080 2.63259 R25 2.63662 0.00062 0.00000 0.00137 0.00137 2.63799 R26 2.06042 -0.00003 0.00000 -0.00009 -0.00009 2.06033 R27 2.06456 -0.00009 0.00000 -0.00026 -0.00026 2.06430 R28 2.06381 -0.00011 0.00000 -0.00032 -0.00032 2.06350 R29 2.61442 0.00016 0.00000 0.00031 0.00031 2.61472 R30 2.62935 0.00026 0.00000 0.00056 0.00056 2.62991 R31 2.04808 -0.00009 0.00000 -0.00024 -0.00024 2.04783 R32 2.58513 0.00007 0.00000 -0.00000 -0.00000 2.58512 R33 2.78691 0.00036 0.00000 0.00102 0.00102 2.78793 R34 2.62094 0.00012 0.00000 0.00023 0.00023 2.62117 R35 2.04561 0.00018 0.00000 0.00050 0.00050 2.04611 R36 2.61853 0.00018 0.00000 0.00036 0.00036 2.61889 R37 2.04685 0.00015 0.00000 0.00041 0.00041 2.04727 R38 2.04324 0.00005 0.00000 0.00015 0.00015 2.04339 R39 2.04011 0.00031 0.00000 0.00087 0.00087 2.04098 R40 2.64547 0.00110 0.00000 0.00243 0.00242 2.64789 R41 2.64551 0.00142 0.00000 0.00311 0.00311 2.64862 R42 2.04121 0.00032 0.00000 0.00089 0.00089 2.04210 R43 2.61856 -0.00014 0.00000 -0.00028 -0.00028 2.61828 R44 2.05061 -0.00034 0.00000 -0.00095 -0.00095 2.04966 R45 2.62062 -0.00038 0.00000 -0.00081 -0.00081 2.61981 R46 2.04858 -0.00044 0.00000 -0.00125 -0.00125 2.04732 R47 2.64437 0.00103 0.00000 0.00226 0.00226 2.64663 R48 2.04897 -0.00004 0.00000 -0.00011 -0.00011 2.04886 R49 2.64291 0.00066 0.00000 0.00142 0.00142 2.64433 R50 2.04915 0.00002 0.00000 0.00006 0.00006 2.04921 R51 2.71888 -0.00077 0.00000 -0.00192 -0.00192 2.71696 A1 1.55772 0.00103 0.00000 0.00304 0.00304 1.56075 A2 1.87792 0.00021 0.00000 0.00129 0.00129 1.87921 A3 2.09579 0.00018 0.00000 0.00129 0.00128 2.09707 A4 1.91088 0.00058 0.00000 0.00186 0.00185 1.91273 A5 2.26779 -0.00075 0.00000 -0.00241 -0.00242 2.26537 A6 1.95325 -0.00069 0.00000 -0.00142 -0.00142 1.95184 A7 1.79079 0.00156 0.00000 0.00526 0.00526 1.79604 A8 1.78947 0.00124 0.00000 0.00702 0.00701 1.79648 A9 1.87080 0.00054 0.00000 0.00550 0.00550 1.87630 A10 1.90134 0.00016 0.00000 0.00240 0.00240 1.90374 A11 1.93087 -0.00050 0.00000 -0.00422 -0.00421 1.92666 A12 1.92184 -0.00043 0.00000 -0.00177 -0.00177 1.92007 A13 1.90810 -0.00003 0.00000 -0.00145 -0.00145 1.90665 A14 1.93002 0.00026 0.00000 -0.00031 -0.00032 1.92970 A15 1.93651 0.00024 0.00000 0.00393 0.00390 1.94041 A16 1.94559 0.00015 0.00000 0.00484 0.00481 1.95041 A17 1.85823 -0.00006 0.00000 -0.00244 -0.00243 1.85581 A18 1.91795 0.00011 0.00000 0.00369 0.00366 1.92160 A19 1.91905 -0.00039 0.00000 -0.00775 -0.00774 1.91131 A20 1.88491 -0.00008 0.00000 -0.00292 -0.00291 1.88200 A21 1.92958 -0.00016 0.00000 -0.00050 -0.00050 1.92908 A22 1.90141 -0.00032 0.00000 -0.00329 -0.00329 1.89812 A23 1.87968 0.00005 0.00000 -0.00049 -0.00050 1.87918 A24 1.88807 0.00053 0.00000 0.00480 0.00480 1.89287 A25 1.95202 0.00008 0.00000 0.00113 0.00113 1.95315 A26 1.91265 -0.00020 0.00000 -0.00186 -0.00186 1.91079 A27 2.13616 -0.00054 0.00000 -0.00221 -0.00221 2.13395 A28 2.11230 0.00046 0.00000 0.00177 0.00177 2.11407 A29 2.03472 0.00008 0.00000 0.00044 0.00044 2.03516 A30 1.90913 0.00091 0.00000 0.00646 0.00646 1.91559 A31 1.92950 0.00005 0.00000 -0.00014 -0.00014 1.92936 A32 1.92059 -0.00024 0.00000 -0.00178 -0.00178 1.91880 A33 1.90605 -0.00043 0.00000 -0.00212 -0.00213 1.90393 A34 1.90046 -0.00024 0.00000 -0.00058 -0.00058 1.89988 A35 1.89779 -0.00007 0.00000 -0.00192 -0.00192 1.89587 A36 1.98893 -0.00047 0.00000 -0.00126 -0.00127 1.98766 A37 2.11624 -0.00027 0.00000 -0.00137 -0.00139 2.11485 A38 2.17800 0.00074 0.00000 0.00269 0.00268 2.18067 A39 2.07505 -0.00017 0.00000 -0.00071 -0.00071 2.07435 A40 2.04774 0.00017 0.00000 0.00068 0.00068 2.04842 A41 2.16037 -0.00000 0.00000 0.00004 0.00004 2.16041 A42 2.12715 -0.00000 0.00000 0.00015 0.00015 2.12730 A43 2.05639 0.00069 0.00000 0.00420 0.00419 2.06059 A44 2.09960 -0.00068 0.00000 -0.00431 -0.00431 2.09528 A45 2.00221 0.00013 0.00000 0.00061 0.00060 2.00281 A46 2.07172 0.00124 0.00000 0.00492 0.00492 2.07664 A47 2.20921 -0.00136 0.00000 -0.00547 -0.00547 2.20373 A48 2.04411 -0.00034 0.00000 -0.00156 -0.00156 2.04255 A49 2.11577 -0.00008 0.00000 -0.00080 -0.00080 2.11497 A50 2.12331 0.00042 0.00000 0.00237 0.00236 2.12567 A51 2.06947 -0.00045 0.00000 -0.00194 -0.00194 2.06753 A52 2.12704 -0.00017 0.00000 -0.00149 -0.00149 2.12555 A53 2.08667 0.00062 0.00000 0.00343 0.00343 2.09010 A54 1.92845 -0.00138 0.00000 -0.00566 -0.00567 1.92278 A55 2.13792 0.00046 0.00000 0.00140 0.00140 2.13932 A56 2.21681 0.00092 0.00000 0.00426 0.00427 2.22108 A57 1.92264 0.00001 0.00000 -0.00092 -0.00093 1.92171 A58 2.11267 -0.00032 0.00000 -0.00152 -0.00152 2.11115 A59 2.24783 0.00031 0.00000 0.00244 0.00244 2.25028 A60 2.06835 -0.00024 0.00000 -0.00096 -0.00096 2.06739 A61 2.08429 -0.00048 0.00000 -0.00190 -0.00190 2.08238 A62 2.13055 0.00071 0.00000 0.00286 0.00286 2.13341 A63 2.12205 -0.00123 0.00000 -0.00495 -0.00495 2.11710 A64 2.08069 0.00119 0.00000 0.00470 0.00470 2.08539 A65 2.08044 0.00003 0.00000 0.00024 0.00024 2.08069 A66 2.00495 -0.00199 0.00000 -0.00833 -0.00833 1.99662 A67 2.12364 0.00083 0.00000 0.00312 0.00312 2.12677 A68 2.15458 0.00116 0.00000 0.00520 0.00521 2.15978 A69 2.10633 -0.00015 0.00000 -0.00050 -0.00050 2.10582 A70 2.09739 0.00036 0.00000 0.00203 0.00203 2.09942 A71 2.07937 -0.00021 0.00000 -0.00150 -0.00150 2.07787 A72 2.10296 0.00042 0.00000 0.00194 0.00194 2.10490 A73 2.07132 0.00070 0.00000 0.00470 0.00470 2.07602 A74 2.10891 -0.00112 0.00000 -0.00665 -0.00665 2.10226 A75 2.08902 -0.00051 0.00000 -0.00214 -0.00214 2.08688 A76 2.10603 -0.00039 0.00000 -0.00297 -0.00297 2.10306 A77 2.08812 0.00090 0.00000 0.00511 0.00511 2.09323 A78 2.09179 -0.00096 0.00000 -0.00431 -0.00431 2.08748 A79 2.10437 0.00002 0.00000 -0.00074 -0.00074 2.10364 A80 2.08703 0.00094 0.00000 0.00505 0.00505 2.09207 A81 2.09580 0.00117 0.00000 0.00477 0.00477 2.10057 A82 2.09188 -0.00034 0.00000 -0.00139 -0.00139 2.09049 A83 2.09550 -0.00084 0.00000 -0.00338 -0.00338 2.09212 A84 3.14033 0.00005 0.00000 0.00314 0.00314 3.14347 A85 3.14113 0.00002 0.00000 0.00118 0.00118 3.14231 D1 0.00683 -0.00007 0.00000 -0.00273 -0.00273 0.00410 D2 -3.12781 -0.00019 0.00000 -0.01155 -0.01154 -3.13935 D3 -0.00736 0.00008 0.00000 0.00439 0.00440 -0.00296 D4 3.12446 0.00009 0.00000 0.00409 0.00408 3.12854 D5 -2.86137 -0.00040 0.00000 -0.02741 -0.02742 -2.88880 D6 -0.78226 -0.00052 0.00000 -0.02510 -0.02509 -0.80735 D7 1.34280 -0.00041 0.00000 -0.02660 -0.02660 1.31621 D8 3.02981 -0.00007 0.00000 -0.00049 -0.00050 3.02931 D9 0.01617 -0.00008 0.00000 -0.00562 -0.00565 0.01052 D10 -1.02410 -0.00022 0.00000 -0.00750 -0.00749 -1.03159 D11 1.04847 0.00014 0.00000 -0.00394 -0.00395 1.04452 D12 3.12170 -0.00025 0.00000 -0.00826 -0.00826 3.11344 D13 1.95996 -0.00007 0.00000 -0.00073 -0.00073 1.95923 D14 -2.25066 0.00029 0.00000 0.00282 0.00282 -2.24784 D15 -0.17743 -0.00010 0.00000 -0.00149 -0.00149 -0.17892 D16 -0.02229 0.00015 0.00000 0.00652 0.00650 -0.01579 D17 3.12270 0.00018 0.00000 0.00733 0.00732 3.13003 D18 -3.01938 0.00003 0.00000 0.00031 0.00029 -3.01908 D19 0.12562 0.00006 0.00000 0.00112 0.00112 0.12673 D20 -0.00420 0.00003 0.00000 0.00023 0.00023 -0.00397 D21 3.13015 0.00015 0.00000 0.00940 0.00940 3.13955 D22 -0.00175 0.00004 0.00000 0.00337 0.00337 0.00162 D23 -3.13282 -0.00004 0.00000 -0.00236 -0.00239 -3.13521 D24 -0.00541 0.00006 0.00000 0.00331 0.00331 -0.00211 D25 3.13036 0.00007 0.00000 0.00295 0.00295 3.13332 D26 0.01749 -0.00009 0.00000 -0.00407 -0.00407 0.01342 D27 -3.12769 -0.00012 0.00000 -0.00494 -0.00495 -3.13264 D28 -0.00737 0.00002 0.00000 0.00038 0.00038 -0.00699 D29 3.14015 0.00001 0.00000 0.00075 0.00075 3.14090 D30 -0.89314 -0.00021 0.00000 -0.05199 -0.05199 -0.94513 D31 1.25064 0.00021 0.00000 -0.04099 -0.04098 1.20966 D32 -2.98092 0.00016 0.00000 -0.04334 -0.04334 -3.02426 D33 -2.95899 -0.00049 0.00000 -0.05710 -0.05711 -3.01610 D34 -0.81522 -0.00006 0.00000 -0.04610 -0.04609 -0.86131 D35 1.23641 -0.00011 0.00000 -0.04846 -0.04846 1.18796 D36 1.20048 -0.00051 0.00000 -0.05465 -0.05465 1.14583 D37 -2.93893 -0.00008 0.00000 -0.04365 -0.04364 -2.98257 D38 -0.88729 -0.00013 0.00000 -0.04600 -0.04601 -0.93330 D39 1.29117 -0.00037 0.00000 -0.01487 -0.01487 1.27630 D40 -0.78948 -0.00021 0.00000 -0.01351 -0.01351 -0.80300 D41 -2.89751 -0.00036 0.00000 -0.01509 -0.01509 -2.91260 D42 -2.94503 0.00013 0.00000 -0.00782 -0.00782 -2.95285 D43 1.25750 0.00030 0.00000 -0.00646 -0.00646 1.25104 D44 -0.85053 0.00014 0.00000 -0.00803 -0.00804 -0.85857 D45 -0.83441 -0.00002 0.00000 -0.01100 -0.01100 -0.84541 D46 -2.91507 0.00014 0.00000 -0.00964 -0.00964 -2.92471 D47 1.26009 -0.00002 0.00000 -0.01121 -0.01121 1.24887 D48 -3.02744 -0.00011 0.00000 -0.05377 -0.05377 -3.08121 D49 0.12011 -0.00013 0.00000 -0.05486 -0.05486 0.06525 D50 1.19943 -0.00046 0.00000 -0.05710 -0.05710 1.14233 D51 -1.93620 -0.00047 0.00000 -0.05819 -0.05819 -1.99439 D52 -0.91933 -0.00007 0.00000 -0.05375 -0.05375 -0.97308 D53 2.22822 -0.00008 0.00000 -0.05484 -0.05484 2.17338 D54 1.11132 0.00020 0.00000 0.00813 0.00813 1.11945 D55 -0.98818 0.00012 0.00000 0.00671 0.00671 -0.98147 D56 -3.08478 0.00033 0.00000 0.01033 0.01033 -3.07445 D57 -1.04835 -0.00024 0.00000 -0.00335 -0.00336 -1.05171 D58 3.13533 -0.00032 0.00000 -0.00477 -0.00478 3.13055 D59 1.03873 -0.00011 0.00000 -0.00115 -0.00116 1.03757 D60 -3.12084 0.00003 0.00000 0.00271 0.00271 -3.11813 D61 1.06284 -0.00005 0.00000 0.00129 0.00129 1.06413 D62 -1.03376 0.00015 0.00000 0.00491 0.00491 -1.02885 D63 1.86394 -0.00010 0.00000 0.00279 0.00279 1.86673 D64 -1.26991 -0.00022 0.00000 -0.00701 -0.00702 -1.27693 D65 -2.26488 0.00039 0.00000 0.01380 0.01381 -2.25107 D66 0.88445 0.00027 0.00000 0.00400 0.00400 0.88845 D67 -0.17151 -0.00006 0.00000 0.00479 0.00480 -0.16672 D68 2.97782 -0.00018 0.00000 -0.00501 -0.00501 2.97281 D69 0.01006 -0.00010 0.00000 -0.00458 -0.00458 0.00549 D70 -3.13897 -0.00004 0.00000 -0.00179 -0.00180 -3.14077 D71 -3.13724 -0.00008 0.00000 -0.00353 -0.00353 -3.14077 D72 -0.00309 -0.00002 0.00000 -0.00074 -0.00075 -0.00383 D73 3.13624 0.00004 0.00000 0.00198 0.00199 3.13823 D74 0.00470 -0.00006 0.00000 -0.00268 -0.00269 0.00201 D75 0.00028 0.00002 0.00000 0.00096 0.00096 0.00124 D76 -3.13127 -0.00008 0.00000 -0.00370 -0.00371 -3.13498 D77 3.13748 0.00008 0.00000 0.00336 0.00336 3.14084 D78 -0.00179 0.00004 0.00000 0.00188 0.00188 0.00009 D79 0.00322 0.00002 0.00000 0.00062 0.00062 0.00384 D80 -3.13605 -0.00002 0.00000 -0.00086 -0.00086 -3.13690 D81 0.00218 -0.00003 0.00000 -0.00108 -0.00108 0.00110 D82 -3.14034 -0.00002 0.00000 -0.00079 -0.00078 -3.14112 D83 3.13348 0.00008 0.00000 0.00375 0.00374 3.13722 D84 -0.00904 0.00009 0.00000 0.00404 0.00403 -0.00501 D85 0.00682 -0.00009 0.00000 -0.00535 -0.00535 0.00147 D86 -3.12403 -0.00009 0.00000 -0.00498 -0.00498 -3.12901 D87 3.13692 0.00002 0.00000 0.00099 0.00097 3.13789 D88 0.00607 0.00002 0.00000 0.00135 0.00135 0.00742 D89 -2.95249 0.00005 0.00000 0.00311 0.00311 -2.94938 D90 0.19008 0.00005 0.00000 0.00317 0.00317 0.19324 D91 0.20101 -0.00005 0.00000 -0.00343 -0.00343 0.19758 D92 -2.93962 -0.00005 0.00000 -0.00337 -0.00337 -2.94298 D93 3.14007 0.00003 0.00000 0.00130 0.00130 3.14137 D94 -0.00053 -0.00002 0.00000 -0.00071 -0.00071 -0.00124 D95 -0.00386 0.00006 0.00000 0.00278 0.00278 -0.00108 D96 3.13873 0.00002 0.00000 0.00077 0.00077 3.13950 D97 3.14054 -0.00003 0.00000 -0.00109 -0.00109 3.13945 D98 -0.00206 0.00002 0.00000 0.00094 0.00094 -0.00112 D99 -0.00015 -0.00003 0.00000 -0.00137 -0.00137 -0.00152 D100 3.14044 0.00001 0.00000 0.00066 0.00066 3.14110 D101 -3.13107 -0.00003 0.00000 -0.00127 -0.00127 -3.13234 D102 0.02627 -0.00008 0.00000 -0.00362 -0.00362 0.02264 D103 0.00955 -0.00003 0.00000 -0.00133 -0.00132 0.00823 D104 -3.11629 -0.00008 0.00000 -0.00368 -0.00368 -3.11998 D105 3.13247 0.00004 0.00000 0.00171 0.00171 3.13418 D106 -0.00752 0.00006 0.00000 0.00295 0.00295 -0.00457 D107 -0.00817 0.00004 0.00000 0.00177 0.00177 -0.00641 D108 3.13502 0.00007 0.00000 0.00301 0.00301 3.13803 D109 -0.00444 -0.00000 0.00000 -0.00003 -0.00003 -0.00447 D110 -3.13875 -0.00002 0.00000 -0.00079 -0.00078 -3.13954 D111 3.12156 0.00005 0.00000 0.00233 0.00233 3.12389 D112 -0.01275 0.00004 0.00000 0.00158 0.00158 -0.01117 D113 0.00174 -0.00002 0.00000 -0.00086 -0.00086 0.00087 D114 -3.13878 0.00000 0.00000 0.00022 0.00022 -3.13856 D115 -3.14149 -0.00005 0.00000 -0.00212 -0.00212 3.13957 D116 0.00118 -0.00002 0.00000 -0.00104 -0.00104 0.00014 D117 -0.00212 0.00002 0.00000 0.00095 0.00095 -0.00117 D118 -3.14006 0.00000 0.00000 0.00003 0.00003 -3.14003 D119 3.13226 0.00003 0.00000 0.00166 0.00166 3.13393 D120 -0.00568 0.00001 0.00000 0.00074 0.00075 -0.00493 D121 0.00347 -0.00001 0.00000 -0.00050 -0.00050 0.00297 D122 3.14140 0.00001 0.00000 0.00042 0.00042 -3.14136 D123 -3.13919 -0.00003 0.00000 -0.00158 -0.00158 -3.14077 D124 -0.00126 -0.00001 0.00000 -0.00066 -0.00066 -0.00192 Item Value Threshold Converged? Maximum Force 0.003730 0.000002 NO RMS Force 0.000618 0.000001 NO Maximum Displacement 0.313150 0.000006 NO RMS Displacement 0.063093 0.000004 NO Predicted change in Energy=-2.646407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768468 -1.536369 2.634182 2 9 0 -3.555696 -1.015738 1.719822 3 9 0 -6.918378 -1.020614 -1.534099 4 8 0 -0.780738 0.316931 -1.199620 5 7 0 -2.211043 2.017033 0.790719 6 7 0 1.566063 -1.034179 0.252737 7 7 0 -1.970044 2.761796 -0.308812 8 7 0 -3.827166 3.486123 0.736217 9 7 0 8.684052 0.768128 -1.766722 10 6 0 -1.508632 -0.171448 -0.099115 11 6 0 -0.870927 -1.529648 0.318857 12 6 0 -1.405802 0.843107 1.066121 13 6 0 -2.973173 -0.399296 -0.486558 14 6 0 -0.797559 -2.494642 -0.867605 15 6 0 0.499106 -1.342184 0.919751 16 6 0 -3.930826 -0.813713 0.436428 17 6 0 -3.411623 -0.203992 -1.797410 18 6 0 2.671977 -0.928044 1.073229 19 6 0 -5.260592 -1.029781 0.120944 20 6 0 -4.737255 -0.410091 -2.167579 21 6 0 -3.326765 2.454282 1.394685 22 6 0 2.427281 -1.165935 2.397964 23 6 0 -5.637915 -0.819608 -1.197164 24 6 0 3.973817 -0.574292 0.476062 25 6 0 -2.964995 3.631841 -0.299942 26 6 0 5.162902 -0.674390 1.210525 27 6 0 4.025282 -0.127809 -0.851512 28 6 0 6.377033 -0.328210 0.639779 29 6 0 5.235005 0.219118 -1.433033 30 6 0 6.414330 0.120890 -0.686278 31 6 0 7.672025 0.479457 -1.283578 32 1 0 -1.521792 -1.950227 1.092654 33 1 0 -0.361593 1.149124 1.167202 34 1 0 -1.752545 0.417586 2.007507 35 1 0 -0.131521 -2.090759 -1.630480 36 1 0 -1.788705 -2.644461 -1.301740 37 1 0 -0.411435 -3.461401 -0.537982 38 1 0 -1.016621 1.253810 -1.317577 39 1 0 -2.684790 0.112432 -2.536275 40 1 0 -5.970773 -1.347941 0.873787 41 1 0 -5.075676 -0.258438 -3.185496 42 1 0 -3.719610 1.997964 2.292845 43 1 0 3.113845 -1.135245 3.231138 44 1 0 -3.063656 4.393177 -1.060466 45 1 0 5.145668 -1.036908 2.232636 46 1 0 3.103682 -0.055240 -1.416433 47 1 0 7.295783 -0.408467 1.209836 48 1 0 5.273125 0.567084 -2.459375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450338 0.000000 3 F 8.759462 4.679279 0.000000 4 O 4.531313 4.242586 6.290590 0.000000 5 N 4.990241 3.445145 6.065565 2.982879 0.000000 6 N 2.561178 5.327766 8.670565 3.072835 4.885269 7 N 5.885141 4.571587 6.347752 2.861005 1.349711 8 N 7.067357 4.616050 5.917820 4.803328 2.184730 9 N 9.345327 12.851055 15.706354 9.492494 11.260701 10 C 3.810394 2.865629 5.660885 1.406931 2.464678 11 C 2.836969 3.071611 6.345410 2.392438 3.820670 12 C 3.584434 2.916278 6.373625 2.408557 1.449952 13 C 5.003182 2.363777 4.128924 2.414169 2.837415 14 C 3.953889 4.060696 6.330988 2.831159 5.010309 15 C 1.746293 4.145854 7.819454 2.980335 4.318090 16 C 5.237912 1.352270 3.584864 3.725328 3.331111 17 C 6.235976 3.612562 3.610198 2.747776 3.615627 18 C 2.535740 6.261763 9.938895 4.317064 5.709394 19 C 6.551531 2.337365 2.342542 4.860721 4.362502 20 C 7.391779 4.107891 2.351878 4.137576 4.585216 21 C 5.850862 3.492730 5.792440 4.216745 1.341937 22 C 1.716007 6.023160 10.140196 5.043103 5.850519 23 C 7.498980 3.589276 1.339221 4.988376 4.872542 24 C 3.982128 7.644304 11.085119 5.119374 6.713157 25 C 7.018420 5.101800 6.228781 4.070507 2.089399 26 C 4.699027 8.740129 12.393956 6.489867 7.860983 27 C 4.974027 8.054279 11.001215 4.839092 6.796251 28 C 6.073985 10.014904 13.489741 7.418442 8.903820 29 C 6.290781 9.420286 12.216868 6.021064 7.976290 30 C 6.756310 10.319044 13.408316 7.216021 8.953991 31 C 8.189719 11.718265 14.669452 8.454742 10.214788 32 H 2.791573 2.324516 6.073479 3.308124 4.037993 33 H 3.262045 3.897988 7.415944 2.543634 2.077372 34 H 3.250564 2.321321 6.426291 3.352642 2.061317 35 H 4.393708 4.909701 6.871384 2.530631 5.201978 36 H 4.822705 3.860678 5.385575 3.129899 5.127015 37 H 3.893654 4.578790 7.020683 3.853563 5.917540 38 H 5.156359 4.563282 6.328555 0.973291 2.540486 39 H 6.432508 4.488386 4.495711 2.335355 3.862750 40 H 6.967917 2.580452 2.608259 5.831576 5.046337 41 H 8.346004 5.190952 2.589126 4.766680 5.403164 42 H 5.722837 3.072071 5.830045 4.864170 2.128971 43 H 2.453171 6.839674 11.107030 6.075212 6.651837 44 H 7.968382 6.101513 6.662758 4.674062 3.130478 45 H 4.423865 8.716488 12.638424 6.981085 8.094867 46 H 4.904533 7.423339 10.069135 3.908227 6.116546 47 H 6.775453 10.880416 14.489522 8.459425 9.820308 48 H 7.117638 9.895407 12.329220 6.188604 8.287233 6 7 8 9 10 6 N 0.000000 7 N 5.218124 0.000000 8 N 7.053637 2.250697 0.000000 9 N 7.615268 10.936635 13.045413 0.000000 10 C 3.212764 2.976708 4.410352 10.370850 0.000000 11 C 2.487726 4.474206 5.837080 10.046245 1.557587 12 C 3.608016 2.426969 3.599635 10.480257 1.548442 13 C 4.642661 3.321199 4.161845 11.785271 1.531963 14 C 2.995801 5.414528 6.893498 10.067523 2.548222 15 C 1.295442 4.944565 6.485589 8.869267 2.537661 16 C 5.504375 4.145397 4.311520 12.903149 2.562487 17 C 5.446988 3.618007 4.495429 12.134716 2.550812 18 C 1.381129 6.088786 7.863670 6.862024 4.407302 19 C 6.827928 5.038695 4.777724 14.186220 3.855174 20 C 6.780799 4.601450 4.943761 13.478886 3.841810 21 C 6.116630 2.199354 1.322375 12.533848 3.525834 22 C 2.315395 6.487694 7.970016 7.760953 4.766111 23 C 7.351568 5.202778 5.055303 14.420959 4.321667 24 C 2.461433 6.861122 8.798295 5.386881 5.527238 25 C 6.527456 1.321735 1.355801 12.085223 4.077540 26 C 3.739526 8.061927 9.917467 4.831496 6.817438 27 C 2.844052 6.677446 8.788762 4.831610 5.584999 28 C 4.877871 8.951070 10.894224 3.509350 7.921758 29 C 4.227731 7.722811 9.874305 3.508374 6.885384 30 C 5.071650 8.798557 10.873662 2.595749 7.950066 31 C 6.475657 9.956342 12.056161 1.157997 9.279606 32 H 3.328581 4.936415 5.915716 10.941880 2.141154 33 H 3.052689 2.714119 4.202084 9.517182 2.159437 34 H 4.024922 3.302721 3.916140 11.103614 2.200980 35 H 2.746754 5.354835 7.096524 9.268556 2.815185 36 H 4.032849 5.499673 6.774411 11.024546 2.764153 37 H 3.229109 6.419498 7.845947 10.105771 3.495745 38 H 3.790915 2.049547 4.135269 9.723204 1.938578 39 H 5.211819 3.534344 4.836944 11.413708 2.720972 40 H 7.568887 5.856135 5.289815 15.040411 4.716077 41 H 7.519037 5.200199 5.564202 13.870720 4.717745 42 H 6.426061 3.226924 2.156218 13.108906 3.913597 43 H 3.358081 7.318750 8.703982 7.721958 5.778129 44 H 7.253619 2.102945 2.152618 12.314562 4.917123 45 H 4.090669 8.457095 10.159174 5.636770 7.103927 46 H 2.471583 5.908063 8.075382 5.651652 4.798152 47 H 5.842708 9.910217 11.794581 3.488777 8.904338 48 H 4.864350 7.867984 10.077097 3.486347 7.218620 11 12 13 14 15 11 C 0.000000 12 C 2.544497 0.000000 13 C 2.519093 2.532001 0.000000 14 C 1.531106 3.905103 3.044499 0.000000 15 C 1.507716 2.902688 3.863090 2.490811 0.000000 16 C 3.144737 3.085015 1.393106 3.787267 4.487448 17 C 3.562455 3.649595 1.395964 3.597909 4.896146 18 C 3.671944 4.445819 5.880496 4.273025 2.217303 19 C 4.422465 4.388676 2.449255 4.800178 5.823213 20 C 4.731201 4.808940 2.436787 4.642897 6.149787 21 C 4.802109 2.528624 3.436133 6.000558 5.410731 22 C 3.915757 4.527978 6.170341 4.777970 2.435988 23 C 5.052391 5.079160 2.789708 5.132582 6.512868 24 C 4.940543 5.594416 7.015550 5.315940 3.586103 25 C 5.604374 3.474802 4.035462 6.523329 6.182926 26 C 6.159028 6.743257 8.315737 6.569553 4.720327 27 C 5.225685 5.840948 7.013222 5.372332 4.128680 28 C 7.353868 7.882022 9.418070 7.644632 5.971311 29 C 6.588604 7.122882 8.285677 6.638978 5.513800 30 C 7.537210 8.046550 9.404026 7.673671 6.301570 31 C 8.921117 9.384044 10.711102 8.986220 7.721645 32 H 1.095114 2.795867 2.646848 2.159517 2.117461 33 H 2.855684 1.092811 3.457294 4.196134 2.647385 34 H 2.724062 1.089728 2.894407 4.202302 3.057767 35 H 2.159046 4.183661 3.499227 1.090278 2.731617 36 H 2.170589 4.232790 2.666131 1.092378 3.444565 37 H 2.162631 4.700075 3.992698 1.091955 2.728580 38 H 3.232148 2.449930 2.692851 3.781714 3.747299 39 H 3.760094 3.891910 2.132223 3.625319 4.919067 40 H 5.133167 5.067213 3.425795 5.577591 6.470045 41 H 5.619286 5.723428 3.424124 5.354953 7.007549 42 H 4.945268 2.862211 3.745544 6.221763 5.553336 43 H 4.951297 5.387799 7.170402 5.826382 3.496025 44 H 6.464554 4.458010 4.827562 7.253582 7.036256 45 H 6.332831 6.914981 8.585810 6.859914 4.838119 46 H 4.580679 5.225471 6.157208 4.633743 3.727974 47 H 8.291323 8.792307 10.408136 8.612204 6.866643 48 H 7.061460 7.557339 8.533893 6.982914 6.152645 16 17 18 19 20 16 C 0.000000 17 C 2.373050 0.000000 18 C 6.634425 6.765723 0.000000 19 C 1.383651 2.789389 7.990171 0.000000 20 C 2.755738 1.391690 8.103569 2.428010 0.000000 21 C 3.458748 4.154887 6.894082 4.183395 4.783705 22 C 6.663124 7.253916 1.367988 8.019149 8.529130 23 C 2.362797 2.386557 8.615146 1.387066 1.385856 24 C 7.908368 7.736312 1.475310 9.252453 9.104866 25 C 4.608472 4.141920 7.379268 5.213216 4.792305 26 C 9.127679 9.098979 2.507568 10.486310 10.463964 27 C 8.088815 7.497206 2.485244 9.380121 8.865313 28 C 10.321290 10.088266 3.778244 11.670292 11.463654 29 C 9.411381 8.664639 3.763834 10.683264 10.019053 30 C 10.447785 9.893914 4.266303 11.759228 11.262062 31 C 11.800715 11.116582 5.704041 13.095917 12.472489 32 H 2.743309 3.869531 4.316588 3.971154 4.831184 33 H 4.138380 4.463466 3.677771 5.462826 5.718246 34 H 2.954538 4.197177 4.718049 4.237969 5.198547 35 H 4.509731 3.787720 4.064671 5.522728 4.932130 36 H 3.310824 2.972447 5.337063 4.084755 3.799478 37 H 4.510637 4.604129 4.303641 5.464547 5.538844 38 H 3.980424 2.844549 4.907361 5.029454 4.163434 39 H 3.353702 1.083666 6.542634 3.873011 2.149786 40 H 2.153617 3.872101 8.655242 1.082755 3.413362 41 H 3.838925 2.167676 8.866297 3.400251 1.083366 42 H 3.375858 4.655496 7.134519 4.032247 5.170078 43 H 7.585590 8.290673 2.212408 8.933959 9.555718 44 H 5.486746 4.668847 8.109595 5.969148 5.205576 45 H 9.255211 9.495380 2.734085 10.618358 10.836372 46 H 7.313869 6.528129 2.673307 8.560042 7.884823 47 H 11.260512 11.123573 4.654912 12.618805 12.498037 48 H 9.747050 8.744004 4.634724 10.962080 10.062193 21 22 23 24 25 21 C 0.000000 22 C 6.871797 0.000000 23 C 4.772572 8.836984 0.000000 24 C 7.957049 2.536834 9.759368 0.000000 25 C 2.095061 7.705452 5.269241 8.151126 0.000000 26 C 9.049693 3.022457 11.066874 1.401206 9.321365 27 C 8.109574 3.767016 9.694093 1.401587 7.956329 28 C 10.123035 4.403810 12.164490 2.421323 10.190121 29 C 9.289556 4.947548 10.924970 2.421722 8.953802 30 C 10.230546 5.202406 12.099676 2.791131 10.022364 31 C 11.491145 6.615770 13.373464 4.228884 11.137830 32 H 4.769576 4.232508 4.843969 5.698693 5.931411 33 H 3.247681 3.827805 6.107840 4.716314 3.885112 34 H 2.646102 4.486752 5.186199 6.010023 4.138332 35 H 6.326026 4.861186 5.667801 4.857056 6.522810 36 H 5.969381 5.800723 4.261156 6.375958 6.463685 37 H 6.872383 4.684790 5.893190 5.347347 7.542639 38 H 3.759556 5.614346 5.066549 5.609240 3.238329 39 H 4.620481 7.219017 3.373851 7.340491 4.179228 40 H 4.660366 8.537187 2.163046 9.982565 5.933849 41 H 5.603177 9.396432 2.141142 9.767297 5.283528 42 H 1.081317 6.914158 4.878397 8.313003 3.156191 43 H 7.598600 1.080041 9.813398 2.940181 8.493876 44 H 3.139475 8.544873 5.815378 8.750011 1.080631 45 H 9.201776 2.726464 11.317968 2.161666 9.695051 46 H 7.453236 4.029986 8.777691 2.146645 7.188181 47 H 11.003091 5.068305 13.162189 3.406079 11.130457 48 H 9.611108 5.890324 11.070993 3.407011 9.051105 26 27 28 29 30 26 C 0.000000 27 C 2.417628 0.000000 28 C 1.385535 2.791924 0.000000 29 C 2.791407 1.386346 2.429063 0.000000 30 C 2.407572 2.407634 1.400539 1.399322 0.000000 31 C 3.721238 3.722121 2.455328 2.455439 1.437753 32 H 6.806378 6.153943 8.076353 7.532560 8.392625 33 H 5.817828 4.995041 6.918798 6.240836 7.099703 34 H 7.046346 6.469524 8.277496 7.791185 8.604787 35 H 6.173194 4.662508 7.114909 5.845863 6.973599 36 H 7.649672 6.351274 8.707112 7.586160 8.678464 37 H 6.472862 5.558381 7.568838 6.799237 7.710115 38 H 6.949515 5.248512 7.810260 6.337724 7.543281 39 H 8.731773 6.922515 9.612394 7.996979 9.285287 40 H 11.159112 10.216971 12.392051 11.547578 12.569091 41 H 11.150179 9.396382 12.074856 10.469447 11.764787 42 H 9.338732 8.624920 10.492184 9.860608 10.728249 43 H 2.914429 4.302752 4.244390 5.299822 5.274204 44 H 9.925416 8.410471 10.691536 9.296739 10.403109 45 H 1.084632 3.404950 2.134410 3.875914 3.386747 46 H 3.394796 1.083397 3.875223 2.148973 3.394782 47 H 2.149394 3.876092 1.084207 3.409608 2.156948 48 H 3.875767 2.150630 3.409533 1.084393 2.155298 31 32 33 34 35 31 C 0.000000 32 H 9.801842 0.000000 33 H 8.425781 3.310226 0.000000 34 H 9.982865 2.548870 1.782137 0.000000 35 H 8.223240 3.060728 4.286817 4.706853 0.000000 36 H 9.963162 2.507254 4.745904 4.508720 1.777896 37 H 9.023780 2.485058 4.916002 4.829558 1.774983 38 H 8.723151 4.041072 2.571799 3.506714 3.473824 39 H 10.438753 4.333157 4.493075 4.648458 3.491947 40 H 13.932679 4.494896 6.146896 4.711248 6.396874 41 H 12.909905 5.813330 6.568850 6.202216 5.497285 42 H 12.036030 4.675369 3.641961 2.539362 6.707049 43 H 6.615658 5.169762 4.642934 5.252647 5.922899 44 H 11.428991 6.874012 4.773629 5.190068 7.138891 45 H 4.587549 6.825594 6.020282 7.053480 6.624423 46 H 4.601447 5.592986 4.487069 5.960694 3.828275 47 H 2.673403 8.952115 7.814301 9.120903 8.127874 48 H 2.672994 8.069984 6.726133 8.326789 6.079588 36 37 38 39 40 36 H 0.000000 37 H 1.774145 0.000000 38 H 3.974025 4.817389 0.000000 39 H 3.150794 4.683332 2.360245 0.000000 40 H 4.889129 6.112777 6.009560 4.955694 0.000000 41 H 4.477256 6.246875 4.717196 2.505068 4.297208 42 H 6.180739 6.982998 4.571111 5.286444 4.275107 43 H 6.845415 5.660818 6.592355 8.273084 9.387898 44 H 7.156260 8.306724 3.756605 4.543824 6.719606 45 H 7.947425 6.666024 7.471627 9.240106 11.203503 46 H 5.536485 4.972892 4.324382 5.898183 9.447852 47 H 9.686877 8.472100 8.845736 10.673168 13.304023 48 H 7.843696 7.227355 6.429324 7.971262 11.882867 41 42 43 44 45 41 H 0.000000 42 H 6.078032 0.000000 43 H 10.440796 7.575850 0.000000 44 H 5.495589 4.172771 9.335032 0.000000 45 H 11.594741 9.370551 2.266050 10.378985 0.000000 46 H 8.370948 8.033162 4.771417 7.612567 4.295239 47 H 13.129906 11.327078 4.701326 11.641651 2.462529 48 H 10.407037 10.271333 6.319995 9.278893 4.960241 46 47 48 46 H 0.000000 47 H 4.959412 0.000000 48 H 2.486262 4.301854 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861578 0.0618493 0.0598433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.4908042271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.008301 -0.006892 -0.009658 Rot= 0.999999 0.000906 0.000161 -0.000453 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1459 421. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3686 241. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88180040 A.U. after 11 cycles NFock= 11 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 0.000118974 -0.000098664 -0.000408407 2 9 -0.000252793 0.000773631 -0.000376441 3 9 -0.000738099 -0.000144914 -0.000196850 4 8 0.000790905 -0.000588908 0.000396090 5 7 -0.000164865 0.001136125 -0.000629473 6 7 0.000849834 0.000374320 -0.000535454 7 7 0.000687548 -0.000850225 -0.000576515 8 7 -0.001324065 0.001237579 0.000318307 9 7 0.000106253 0.000032022 0.000038581 10 6 -0.000340822 -0.000761669 0.000373311 11 6 -0.000163605 0.000524365 -0.000130994 12 6 0.000453040 -0.000627975 -0.000656322 13 6 -0.000154871 0.000341980 -0.000304283 14 6 0.000183295 0.000351088 0.000238809 15 6 -0.000422019 0.000225416 0.000666953 16 6 0.000351840 -0.000155454 0.001004059 17 6 0.000322166 0.000483552 0.000632913 18 6 -0.000273302 -0.000450219 -0.000507472 19 6 -0.000493564 -0.000084039 -0.000356643 20 6 -0.000561673 -0.000009105 -0.000110782 21 6 0.000546915 -0.000141249 -0.001372653 22 6 -0.000185905 0.000166302 0.000234411 23 6 0.001256861 0.000261965 0.000433598 24 6 -0.000325050 0.000152109 -0.000308986 25 6 -0.000080172 -0.001386342 0.001870226 26 6 -0.000177681 -0.000054746 0.000033258 27 6 -0.000174333 -0.000373775 0.000922882 28 6 0.000284794 0.000157804 -0.000344694 29 6 0.000360900 0.000175057 -0.000301316 30 6 -0.000112984 -0.000118638 0.000451762 31 6 -0.000046103 -0.000010273 -0.000226363 32 1 0.000372532 -0.000033894 -0.000361362 33 1 0.000005440 -0.000006858 0.000138422 34 1 -0.000463555 -0.000337876 0.000199852 35 1 0.000064418 -0.000036741 -0.000344460 36 1 0.000128115 -0.000058593 0.000030359 37 1 0.000120349 -0.000004678 -0.000048952 38 1 0.000026133 0.000105970 0.000305974 39 1 -0.000361226 -0.000335532 -0.000295892 40 1 0.000072664 -0.000018291 -0.000006489 41 1 0.000124759 -0.000005390 0.000050717 42 1 -0.000062743 0.000253389 -0.000036211 43 1 -0.000207478 0.000030859 0.000058297 44 1 -0.000029097 -0.000118715 0.000158132 45 1 0.000064255 0.000039785 -0.000076651 46 1 -0.000060632 0.000041990 -0.000139039 47 1 -0.000069573 -0.000007671 -0.000014279 48 1 -0.000045774 -0.000044876 0.000110068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870226 RMS 0.000457052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625840 RMS 0.000372523 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= -8.46D-05 DEPred=-2.65D-04 R= 3.19D-01 Trust test= 3.19D-01 RLast= 2.13D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00241 0.00360 0.00537 0.00682 Eigenvalues --- 0.01050 0.01100 0.01234 0.01394 0.01573 Eigenvalues --- 0.01576 0.01627 0.01698 0.01728 0.01788 Eigenvalues --- 0.01998 0.02090 0.02103 0.02149 0.02154 Eigenvalues --- 0.02172 0.02182 0.02184 0.02192 0.02200 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02265 Eigenvalues --- 0.02270 0.02279 0.02287 0.02360 0.02383 Eigenvalues --- 0.02483 0.02538 0.02567 0.03907 0.04457 Eigenvalues --- 0.04778 0.05002 0.05422 0.05636 0.05720 Eigenvalues --- 0.05760 0.06343 0.07018 0.09183 0.12541 Eigenvalues --- 0.14465 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 0.16780 Eigenvalues --- 0.16815 0.17619 0.18119 0.21708 0.22011 Eigenvalues --- 0.22371 0.22589 0.23328 0.23645 0.23805 Eigenvalues --- 0.23891 0.24287 0.24582 0.24647 0.24794 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26354 0.27463 0.29037 0.29272 Eigenvalues --- 0.29388 0.29977 0.31822 0.32871 0.34088 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34872 Eigenvalues --- 0.35214 0.35366 0.35474 0.35483 0.35518 Eigenvalues --- 0.35548 0.35623 0.35698 0.35850 0.35997 Eigenvalues --- 0.36054 0.38267 0.39749 0.41861 0.42504 Eigenvalues --- 0.42913 0.43166 0.44645 0.45623 0.45813 Eigenvalues --- 0.46716 0.46803 0.47219 0.47369 0.47513 Eigenvalues --- 0.47696 0.48052 0.48209 0.49340 0.52146 Eigenvalues --- 0.52708 0.53639 0.55162 0.56632 0.58815 Eigenvalues --- 0.61205 0.65513 1.29316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.02750806D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41598 0.58402 Iteration 1 RMS(Cart)= 0.04385296 RMS(Int)= 0.00061077 Iteration 2 RMS(Cart)= 0.00105942 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30002 -0.00046 0.00191 -0.00403 -0.00211 3.29790 R2 3.24278 -0.00037 0.00179 -0.00363 -0.00185 3.24094 R3 2.55542 -0.00054 0.00175 -0.00348 -0.00173 2.55369 R4 2.53076 0.00078 -0.00249 0.00490 0.00241 2.53317 R5 2.65871 -0.00029 -0.00306 0.00462 0.00157 2.66028 R6 1.83925 0.00006 0.00002 0.00004 0.00005 1.83931 R7 2.55058 -0.00111 -0.00157 0.00138 -0.00019 2.55039 R8 2.74001 0.00040 -0.00116 0.00254 0.00138 2.74140 R9 2.53589 0.00009 0.00230 -0.00367 -0.00137 2.53453 R10 2.44803 0.00061 -0.00230 0.00434 0.00204 2.45007 R11 2.60995 -0.00041 -0.00178 0.00244 0.00065 2.61061 R12 2.49772 0.00039 0.00079 -0.00091 -0.00012 2.49760 R13 2.49893 -0.00032 -0.00363 0.00566 0.00203 2.50095 R14 2.56209 -0.00038 -0.00173 0.00241 0.00068 2.56278 R15 2.18830 0.00008 -0.00064 0.00109 0.00045 2.18875 R16 2.94341 -0.00094 -0.00129 0.00002 -0.00127 2.94214 R17 2.92613 -0.00104 -0.00109 -0.00048 -0.00157 2.92456 R18 2.89499 0.00013 -0.00022 0.00062 0.00041 2.89540 R19 2.89337 -0.00004 -0.00052 0.00076 0.00024 2.89361 R20 2.84917 -0.00038 -0.00133 0.00146 0.00013 2.84930 R21 2.06946 -0.00046 0.00092 -0.00234 -0.00141 2.06805 R22 2.06511 0.00002 0.00034 -0.00052 -0.00019 2.06493 R23 2.05929 0.00045 0.00057 -0.00016 0.00041 2.05970 R24 2.63259 0.00025 -0.00047 0.00113 0.00066 2.63325 R25 2.63799 -0.00010 -0.00080 0.00120 0.00041 2.63840 R26 2.06033 0.00026 0.00005 0.00038 0.00043 2.06075 R27 2.06430 -0.00012 0.00015 -0.00046 -0.00031 2.06398 R28 2.06350 0.00003 0.00018 -0.00024 -0.00006 2.06344 R29 2.61472 0.00018 -0.00018 0.00053 0.00035 2.61507 R30 2.62991 0.00019 -0.00033 0.00078 0.00045 2.63036 R31 2.04783 -0.00014 0.00014 -0.00047 -0.00033 2.04751 R32 2.58512 0.00028 0.00000 0.00031 0.00031 2.58544 R33 2.78793 -0.00024 -0.00060 0.00056 -0.00004 2.78789 R34 2.62117 -0.00035 -0.00014 -0.00024 -0.00038 2.62080 R35 2.04611 -0.00005 -0.00029 0.00040 0.00011 2.04622 R36 2.61889 -0.00024 -0.00021 0.00002 -0.00020 2.61869 R37 2.04727 -0.00009 -0.00024 0.00025 0.00001 2.04727 R38 2.04339 -0.00012 -0.00009 -0.00006 -0.00014 2.04325 R39 2.04098 -0.00008 -0.00051 0.00069 0.00018 2.04117 R40 2.64789 0.00006 -0.00142 0.00241 0.00099 2.64889 R41 2.64862 -0.00061 -0.00181 0.00216 0.00035 2.64896 R42 2.04210 -0.00019 -0.00052 0.00054 0.00002 2.04211 R43 2.61828 0.00026 0.00016 0.00007 0.00023 2.61851 R44 2.04966 -0.00008 0.00056 -0.00106 -0.00050 2.04915 R45 2.61981 0.00032 0.00047 -0.00038 0.00009 2.61990 R46 2.04732 0.00013 0.00073 -0.00099 -0.00026 2.04707 R47 2.64663 -0.00031 -0.00132 0.00177 0.00045 2.64708 R48 2.04886 -0.00006 0.00007 -0.00022 -0.00015 2.04870 R49 2.64433 -0.00009 -0.00083 0.00125 0.00042 2.64476 R50 2.04921 -0.00012 -0.00004 -0.00015 -0.00019 2.04902 R51 2.71696 0.00013 0.00112 -0.00164 -0.00052 2.71644 A1 1.56075 -0.00005 -0.00177 0.00273 0.00095 1.56171 A2 1.87921 -0.00040 -0.00076 -0.00026 -0.00101 1.87820 A3 2.09707 0.00003 -0.00075 0.00120 0.00046 2.09753 A4 1.91273 0.00018 -0.00108 0.00196 0.00088 1.91361 A5 2.26537 -0.00022 0.00141 -0.00297 -0.00155 2.26382 A6 1.95184 -0.00045 0.00083 -0.00235 -0.00152 1.95032 A7 1.79604 -0.00105 -0.00307 0.00233 -0.00074 1.79531 A8 1.79648 -0.00163 -0.00409 0.00257 -0.00152 1.79496 A9 1.87630 -0.00128 -0.00321 0.00036 -0.00286 1.87344 A10 1.90374 0.00042 -0.00140 0.00185 0.00046 1.90420 A11 1.92666 0.00081 0.00246 0.00084 0.00330 1.92996 A12 1.92007 0.00045 0.00104 -0.00144 -0.00039 1.91967 A13 1.90665 0.00122 0.00085 0.00463 0.00547 1.91212 A14 1.92970 -0.00161 0.00018 -0.00608 -0.00589 1.92382 A15 1.94041 0.00021 -0.00228 0.00395 0.00169 1.94210 A16 1.95041 -0.00044 -0.00281 0.00186 -0.00094 1.94947 A17 1.85581 0.00022 0.00142 0.00030 0.00171 1.85751 A18 1.92160 -0.00000 -0.00214 0.00223 0.00012 1.92172 A19 1.91131 -0.00002 0.00452 -0.00589 -0.00137 1.90993 A20 1.88200 0.00004 0.00170 -0.00298 -0.00129 1.88071 A21 1.92908 -0.00061 0.00029 -0.00250 -0.00221 1.92687 A22 1.89812 0.00026 0.00192 -0.00146 0.00047 1.89859 A23 1.87918 0.00014 0.00029 -0.00143 -0.00115 1.87804 A24 1.89287 0.00026 -0.00281 0.00626 0.00346 1.89633 A25 1.95315 -0.00004 -0.00066 -0.00034 -0.00100 1.95215 A26 1.91079 0.00000 0.00109 -0.00066 0.00043 1.91122 A27 2.13395 -0.00100 0.00129 -0.00457 -0.00330 2.13065 A28 2.11407 0.00104 -0.00103 0.00419 0.00313 2.11720 A29 2.03516 -0.00004 -0.00026 0.00043 0.00016 2.03532 A30 1.91559 0.00029 -0.00377 0.00733 0.00356 1.91916 A31 1.92936 0.00004 0.00008 0.00002 0.00010 1.92946 A32 1.91880 -0.00001 0.00104 -0.00181 -0.00076 1.91804 A33 1.90393 -0.00016 0.00124 -0.00256 -0.00131 1.90261 A34 1.89988 -0.00014 0.00034 -0.00109 -0.00076 1.89912 A35 1.89587 -0.00003 0.00112 -0.00203 -0.00091 1.89497 A36 1.98766 0.00029 0.00074 -0.00045 0.00029 1.98795 A37 2.11485 -0.00040 0.00081 -0.00233 -0.00152 2.11333 A38 2.18067 0.00010 -0.00156 0.00277 0.00121 2.18188 A39 2.07435 -0.00005 0.00041 -0.00085 -0.00045 2.07390 A40 2.04842 0.00007 -0.00040 0.00078 0.00037 2.04879 A41 2.16041 -0.00003 -0.00003 0.00004 0.00001 2.16042 A42 2.12730 -0.00006 -0.00009 0.00000 -0.00008 2.12722 A43 2.06059 0.00051 -0.00245 0.00587 0.00342 2.06401 A44 2.09528 -0.00045 0.00252 -0.00588 -0.00337 2.09192 A45 2.00281 0.00017 -0.00035 0.00094 0.00060 2.00340 A46 2.07664 -0.00022 -0.00287 0.00418 0.00131 2.07794 A47 2.20373 0.00006 0.00320 -0.00511 -0.00191 2.20182 A48 2.04255 -0.00008 0.00091 -0.00173 -0.00082 2.04173 A49 2.11497 -0.00001 0.00047 -0.00084 -0.00037 2.11460 A50 2.12567 0.00009 -0.00138 0.00257 0.00118 2.12685 A51 2.06753 0.00001 0.00113 -0.00189 -0.00076 2.06677 A52 2.12555 -0.00011 0.00087 -0.00181 -0.00093 2.12462 A53 2.09010 0.00010 -0.00200 0.00369 0.00169 2.09179 A54 1.92278 0.00091 0.00331 -0.00309 0.00023 1.92300 A55 2.13932 -0.00023 -0.00082 0.00099 0.00017 2.13949 A56 2.22108 -0.00067 -0.00249 0.00207 -0.00043 2.22065 A57 1.92171 0.00004 0.00054 -0.00088 -0.00034 1.92137 A58 2.11115 -0.00021 0.00089 -0.00216 -0.00128 2.10987 A59 2.25028 0.00017 -0.00143 0.00306 0.00164 2.25191 A60 2.06739 -0.00011 0.00056 -0.00114 -0.00058 2.06681 A61 2.08238 -0.00010 0.00111 -0.00202 -0.00091 2.08147 A62 2.13341 0.00020 -0.00167 0.00316 0.00148 2.13489 A63 2.11710 0.00029 0.00289 -0.00402 -0.00113 2.11597 A64 2.08539 -0.00018 -0.00275 0.00409 0.00135 2.08674 A65 2.08069 -0.00011 -0.00014 -0.00007 -0.00021 2.08047 A66 1.99662 0.00159 0.00486 -0.00378 0.00109 1.99771 A67 2.12677 -0.00074 -0.00182 0.00109 -0.00074 2.12603 A68 2.15978 -0.00085 -0.00304 0.00270 -0.00035 2.15944 A69 2.10582 0.00006 0.00029 -0.00032 -0.00003 2.10580 A70 2.09942 0.00004 -0.00118 0.00211 0.00092 2.10034 A71 2.07787 -0.00009 0.00087 -0.00176 -0.00089 2.07698 A72 2.10490 0.00013 -0.00114 0.00218 0.00104 2.10594 A73 2.07602 0.00003 -0.00275 0.00471 0.00196 2.07798 A74 2.10226 -0.00016 0.00388 -0.00689 -0.00301 2.09926 A75 2.08688 -0.00001 0.00125 -0.00206 -0.00081 2.08607 A76 2.10306 -0.00002 0.00174 -0.00296 -0.00122 2.10183 A77 2.09323 0.00004 -0.00299 0.00502 0.00204 2.09527 A78 2.08748 -0.00001 0.00252 -0.00418 -0.00167 2.08581 A79 2.10364 -0.00004 0.00043 -0.00084 -0.00041 2.10323 A80 2.09207 0.00005 -0.00295 0.00502 0.00208 2.09415 A81 2.10057 -0.00005 -0.00279 0.00447 0.00168 2.10225 A82 2.09049 0.00012 0.00081 -0.00105 -0.00024 2.09025 A83 2.09212 -0.00007 0.00198 -0.00342 -0.00144 2.09068 A84 3.14347 -0.00017 -0.00184 -0.00345 -0.00529 3.13819 A85 3.14231 -0.00005 -0.00069 -0.00075 -0.00144 3.14087 D1 0.00410 0.00010 0.00159 0.00096 0.00255 0.00665 D2 -3.13935 0.00007 0.00674 -0.00872 -0.00198 -3.14133 D3 -0.00296 -0.00014 -0.00257 -0.00068 -0.00325 -0.00622 D4 3.12854 -0.00007 -0.00239 0.00121 -0.00118 3.12736 D5 -2.88880 0.00051 0.01602 -0.01796 -0.00194 -2.89073 D6 -0.80735 0.00055 0.01465 -0.01844 -0.00379 -0.81114 D7 1.31621 -0.00066 0.01553 -0.02424 -0.00871 1.30750 D8 3.02931 0.00004 0.00029 0.00075 0.00105 3.03036 D9 0.01052 0.00017 0.00330 -0.00052 0.00279 0.01331 D10 -1.03159 -0.00000 0.00438 -0.00211 0.00226 -1.02933 D11 1.04452 0.00011 0.00230 0.00316 0.00546 1.04999 D12 3.11344 0.00033 0.00482 0.00077 0.00559 3.11903 D13 1.95923 -0.00013 0.00043 -0.00007 0.00036 1.95959 D14 -2.24784 -0.00002 -0.00164 0.00520 0.00356 -2.24428 D15 -0.17892 0.00021 0.00087 0.00282 0.00369 -0.17523 D16 -0.01579 -0.00022 -0.00380 0.00041 -0.00338 -0.01916 D17 3.13003 -0.00001 -0.00428 0.00624 0.00196 3.13199 D18 -3.01908 -0.00011 -0.00017 -0.00146 -0.00163 -3.02071 D19 0.12673 0.00010 -0.00065 0.00436 0.00371 0.13044 D20 -0.00397 -0.00002 -0.00013 -0.00093 -0.00106 -0.00504 D21 3.13955 0.00001 -0.00549 0.00917 0.00369 -3.13995 D22 0.00162 -0.00010 -0.00197 0.00039 -0.00158 0.00005 D23 -3.13521 0.00001 0.00139 -0.00118 0.00023 -3.13497 D24 -0.00211 -0.00009 -0.00193 0.00055 -0.00137 -0.00348 D25 3.13332 -0.00005 -0.00173 0.00147 -0.00026 3.13306 D26 0.01342 0.00014 0.00238 -0.00005 0.00232 0.01574 D27 -3.13264 -0.00008 0.00289 -0.00622 -0.00332 -3.13597 D28 -0.00699 -0.00003 -0.00022 -0.00032 -0.00055 -0.00754 D29 3.14090 -0.00007 -0.00044 -0.00125 -0.00169 3.13922 D30 -0.94513 -0.00003 0.03037 -0.01591 0.01446 -0.93067 D31 1.20966 -0.00020 0.02393 -0.00876 0.01517 1.22483 D32 -3.02426 -0.00026 0.02531 -0.01117 0.01415 -3.01011 D33 -3.01610 -0.00004 0.03335 -0.01755 0.01581 -3.00029 D34 -0.86131 -0.00020 0.02692 -0.01040 0.01652 -0.84479 D35 1.18796 -0.00026 0.02830 -0.01281 0.01549 1.20345 D36 1.14583 0.00089 0.03192 -0.01208 0.01984 1.16567 D37 -2.98257 0.00072 0.02549 -0.00493 0.02055 -2.96202 D38 -0.93330 0.00066 0.02687 -0.00734 0.01953 -0.91377 D39 1.27630 0.00057 0.00868 -0.00664 0.00204 1.27835 D40 -0.80300 0.00046 0.00789 -0.00724 0.00066 -0.80234 D41 -2.91260 0.00031 0.00881 -0.01038 -0.00156 -2.91417 D42 -2.95285 -0.00047 0.00457 -0.00594 -0.00138 -2.95423 D43 1.25104 -0.00058 0.00377 -0.00654 -0.00276 1.24827 D44 -0.85857 -0.00073 0.00469 -0.00968 -0.00499 -0.86356 D45 -0.84541 0.00031 0.00642 -0.00503 0.00139 -0.84402 D46 -2.92471 0.00020 0.00563 -0.00563 -0.00000 -2.92471 D47 1.24887 0.00005 0.00655 -0.00877 -0.00222 1.24665 D48 -3.08121 0.00050 0.03140 0.03369 0.06510 -3.01611 D49 0.06525 0.00023 0.03204 0.02135 0.05340 0.11866 D50 1.14233 0.00084 0.03335 0.02995 0.06328 1.20561 D51 -1.99439 0.00057 0.03399 0.01761 0.05158 -1.94281 D52 -0.97308 0.00051 0.03139 0.03259 0.06397 -0.90911 D53 2.17338 0.00024 0.03203 0.02025 0.05228 2.22565 D54 1.11945 -0.00031 -0.00475 -0.00318 -0.00793 1.11152 D55 -0.98147 -0.00033 -0.00392 -0.00475 -0.00867 -0.99014 D56 -3.07445 -0.00031 -0.00603 -0.00108 -0.00712 -3.08157 D57 -1.05171 0.00010 0.00196 -0.00997 -0.00801 -1.05972 D58 3.13055 0.00009 0.00279 -0.01154 -0.00874 3.12181 D59 1.03757 0.00010 0.00068 -0.00787 -0.00719 1.03038 D60 -3.11813 0.00007 -0.00158 -0.00409 -0.00568 -3.12381 D61 1.06413 0.00005 -0.00075 -0.00566 -0.00641 1.05772 D62 -1.02885 0.00007 -0.00287 -0.00200 -0.00486 -1.03371 D63 1.86673 0.00001 -0.00163 0.00183 0.00021 1.86693 D64 -1.27693 -0.00002 0.00410 -0.00896 -0.00486 -1.28179 D65 -2.25107 -0.00003 -0.00806 0.00987 0.00180 -2.24927 D66 0.88845 -0.00006 -0.00234 -0.00092 -0.00326 0.88519 D67 -0.16672 -0.00003 -0.00280 0.00224 -0.00056 -0.16728 D68 2.97281 -0.00006 0.00293 -0.00855 -0.00563 2.96718 D69 0.00549 0.00029 0.00267 0.00097 0.00365 0.00914 D70 -3.14077 -0.00010 0.00105 -0.00635 -0.00528 3.13714 D71 -3.14077 0.00055 0.00206 0.01279 0.01484 -3.12592 D72 -0.00383 0.00016 0.00044 0.00547 0.00591 0.00207 D73 3.13823 0.00008 -0.00116 0.00616 0.00502 -3.13994 D74 0.00201 0.00029 0.00157 0.00761 0.00920 0.01122 D75 0.00124 -0.00017 -0.00056 -0.00549 -0.00606 -0.00482 D76 -3.13498 0.00004 0.00217 -0.00405 -0.00187 -3.13685 D77 3.14084 -0.00043 -0.00196 -0.00882 -0.01077 3.13007 D78 0.00009 -0.00034 -0.00110 -0.00752 -0.00862 -0.00852 D79 0.00384 -0.00006 -0.00036 -0.00159 -0.00195 0.00189 D80 -3.13690 0.00004 0.00050 -0.00030 0.00020 -3.13670 D81 0.00110 0.00007 0.00063 0.00177 0.00240 0.00350 D82 -3.14112 0.00011 0.00046 0.00279 0.00324 -3.13788 D83 3.13722 -0.00014 -0.00218 0.00033 -0.00183 3.13539 D84 -0.00501 -0.00010 -0.00235 0.00135 -0.00099 -0.00600 D85 0.00147 0.00017 0.00313 0.00032 0.00345 0.00491 D86 -3.12901 0.00009 0.00291 -0.00172 0.00118 -3.12783 D87 3.13789 0.00004 -0.00057 0.00206 0.00150 3.13939 D88 0.00742 -0.00003 -0.00079 0.00001 -0.00077 0.00665 D89 -2.94938 -0.00007 -0.00182 0.00009 -0.00172 -2.95110 D90 0.19324 -0.00009 -0.00185 -0.00033 -0.00218 0.19107 D91 0.19758 0.00005 0.00200 -0.00170 0.00031 0.19788 D92 -2.94298 0.00004 0.00197 -0.00212 -0.00015 -2.94314 D93 3.14137 -0.00001 -0.00076 0.00113 0.00037 -3.14145 D94 -0.00124 -0.00005 0.00041 -0.00253 -0.00212 -0.00336 D95 -0.00108 -0.00010 -0.00163 -0.00018 -0.00180 -0.00288 D96 3.13950 -0.00015 -0.00045 -0.00384 -0.00429 3.13521 D97 3.13945 -0.00000 0.00063 -0.00125 -0.00062 3.13883 D98 -0.00112 0.00005 -0.00055 0.00244 0.00189 0.00078 D99 -0.00152 -0.00004 0.00080 -0.00225 -0.00144 -0.00296 D100 3.14110 0.00001 -0.00038 0.00144 0.00107 -3.14102 D101 -3.13234 -0.00001 0.00074 -0.00162 -0.00089 -3.13322 D102 0.02264 -0.00001 0.00212 -0.00387 -0.00175 0.02089 D103 0.00823 0.00000 0.00077 -0.00120 -0.00043 0.00780 D104 -3.11998 0.00000 0.00215 -0.00344 -0.00129 -3.12127 D105 3.13418 0.00001 -0.00100 0.00197 0.00097 3.13515 D106 -0.00457 0.00001 -0.00172 0.00314 0.00142 -0.00315 D107 -0.00641 -0.00000 -0.00103 0.00156 0.00053 -0.00588 D108 3.13803 -0.00000 -0.00176 0.00273 0.00097 3.13900 D109 -0.00447 -0.00000 0.00002 -0.00008 -0.00007 -0.00454 D110 -3.13954 0.00001 0.00046 -0.00060 -0.00014 -3.13967 D111 3.12389 -0.00000 -0.00136 0.00216 0.00080 3.12470 D112 -0.01117 0.00001 -0.00092 0.00165 0.00073 -0.01044 D113 0.00087 0.00001 0.00050 -0.00063 -0.00013 0.00074 D114 -3.13856 -0.00001 -0.00013 0.00004 -0.00009 -3.13865 D115 3.13957 0.00001 0.00124 -0.00180 -0.00057 3.13901 D116 0.00014 -0.00001 0.00060 -0.00113 -0.00053 -0.00039 D117 -0.00117 0.00000 -0.00055 0.00102 0.00047 -0.00071 D118 -3.14003 0.00002 -0.00002 0.00057 0.00056 -3.13948 D119 3.13393 -0.00000 -0.00097 0.00150 0.00053 3.13445 D120 -0.00493 0.00001 -0.00044 0.00105 0.00062 -0.00432 D121 0.00297 -0.00001 0.00029 -0.00066 -0.00037 0.00259 D122 -3.14136 -0.00002 -0.00025 -0.00021 -0.00046 3.14136 D123 -3.14077 0.00001 0.00092 -0.00134 -0.00041 -3.14119 D124 -0.00192 -0.00001 0.00038 -0.00088 -0.00050 -0.00242 Item Value Threshold Converged? Maximum Force 0.001626 0.000002 NO RMS Force 0.000373 0.000001 NO Maximum Displacement 0.269399 0.000006 NO RMS Displacement 0.043987 0.000004 NO Predicted change in Energy=-1.550365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762408 -1.563386 2.604522 2 9 0 -3.558559 -0.875508 1.752237 3 9 0 -6.950082 -0.982601 -1.469996 4 8 0 -0.790459 0.307722 -1.226875 5 7 0 -2.204666 1.999582 0.781430 6 7 0 1.570505 -1.035343 0.232133 7 7 0 -1.976574 2.746189 -0.319477 8 7 0 -3.823023 3.467527 0.748520 9 7 0 8.704828 0.796156 -1.711766 10 6 0 -1.509781 -0.183856 -0.121108 11 6 0 -0.866263 -1.542335 0.284349 12 6 0 -1.395361 0.825215 1.046706 13 6 0 -2.980737 -0.402888 -0.489736 14 6 0 -0.783063 -2.496282 -0.910533 15 6 0 0.500480 -1.352347 0.892071 16 6 0 -3.939289 -0.744300 0.462279 17 6 0 -3.428068 -0.260651 -1.804642 18 6 0 2.671599 -0.934627 1.060336 19 6 0 -5.276836 -0.945292 0.169747 20 6 0 -4.761758 -0.454855 -2.152519 21 6 0 -3.314429 2.432482 1.397771 22 6 0 2.420001 -1.183717 2.381888 23 6 0 -5.660897 -0.794713 -1.154344 24 6 0 3.976874 -0.572148 0.476086 25 6 0 -2.971623 3.615769 -0.296620 26 6 0 5.160271 -0.675703 1.220192 27 6 0 4.039029 -0.114532 -0.847426 28 6 0 6.378620 -0.322579 0.662545 29 6 0 5.252492 0.239542 -1.416836 30 6 0 6.425201 0.136909 -0.659906 31 6 0 7.686670 0.502155 -1.244405 32 1 0 -1.515384 -1.975543 1.051556 33 1 0 -0.350974 1.131992 1.142424 34 1 0 -1.736332 0.395834 1.988702 35 1 0 -0.123471 -2.080982 -1.673202 36 1 0 -1.772882 -2.654844 -1.344175 37 1 0 -0.385682 -3.461094 -0.588785 38 1 0 -1.029065 1.244464 -1.340603 39 1 0 -2.704089 0.000044 -2.567434 40 1 0 -5.986885 -1.205381 0.944774 41 1 0 -5.105615 -0.347157 -3.174211 42 1 0 -3.695474 1.974814 2.300226 43 1 0 3.100515 -1.158423 3.220315 44 1 0 -3.079043 4.378576 -1.054492 45 1 0 5.135926 -1.045338 2.239323 46 1 0 3.123381 -0.037710 -1.421136 47 1 0 7.291853 -0.405812 1.240827 48 1 0 5.297309 0.595793 -2.439956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457613 0.000000 3 F 8.741940 4.679389 0.000000 4 O 4.537846 4.235270 6.298015 0.000000 5 N 4.982161 3.322896 6.039977 2.982559 0.000000 6 N 2.561265 5.351967 8.689098 3.083290 4.874875 7 N 5.884236 4.462216 6.321657 2.859434 1.349609 8 N 7.055565 4.465349 5.874007 4.804477 2.185183 9 N 9.342367 12.852409 15.757494 9.520198 11.255279 10 C 3.807231 2.860996 5.661658 1.407761 2.462690 11 C 2.834822 3.138122 6.356405 2.390032 3.818847 12 C 3.576055 2.840714 6.360575 2.408915 1.450684 13 C 4.993227 2.362983 4.129489 2.417779 2.826661 14 C 3.951505 4.173803 6.374665 2.821801 5.009640 15 C 1.745174 4.176489 7.824765 2.985345 4.308769 16 C 5.231257 1.351355 3.585436 3.724932 3.261850 17 C 6.220767 3.611989 3.610787 2.759320 3.645976 18 C 2.534731 6.268739 9.948951 4.331352 5.697835 19 C 6.540843 2.337011 2.343054 4.862938 4.299380 20 C 7.373920 4.107524 2.352258 4.148440 4.601200 21 C 5.834707 3.335873 5.753682 4.215898 1.341213 22 C 1.715031 6.019521 10.132913 5.055157 5.838013 23 C 7.481897 3.588115 1.340498 4.994176 4.847767 24 C 3.980651 7.648747 11.106488 5.138259 6.702123 25 C 7.013078 4.971306 6.192735 4.070138 2.088654 26 C 4.695269 8.737333 12.409349 6.508952 7.848054 27 C 4.975075 8.066020 11.040911 4.862740 6.790168 28 C 6.070644 10.012027 13.514351 7.440624 8.892658 29 C 6.291481 9.429792 12.263738 6.046321 7.971155 30 C 6.753867 10.320799 13.446477 7.239916 8.945479 31 C 8.186948 11.718916 14.713596 8.479377 10.207096 32 H 2.787457 2.423962 6.072899 3.306064 4.043475 33 H 3.262271 3.832823 7.405706 2.546792 2.078269 34 H 3.234420 2.234443 6.406705 3.352965 2.061274 35 H 4.399046 4.998663 6.917395 2.519918 5.196884 36 H 4.817799 3.992799 5.442024 3.123414 5.135010 37 H 3.888010 4.715166 7.071832 3.843823 5.916518 38 H 5.163081 4.523083 6.327322 0.973320 2.540722 39 H 6.419505 4.489573 4.494265 2.356638 3.932235 40 H 6.959589 2.580228 2.609310 5.831670 4.960207 41 H 8.325062 5.190609 2.590404 4.779284 5.437812 42 H 5.699488 2.905748 5.792525 4.864026 2.128348 43 H 2.451518 6.824849 11.092540 6.088248 6.638230 44 H 7.965679 5.976041 6.625693 4.673242 3.129658 45 H 4.419209 8.709774 12.642570 6.997667 8.079683 46 H 4.909970 7.444496 10.117799 3.933854 6.114731 47 H 6.770029 10.872607 14.509099 8.480710 9.807182 48 H 7.118577 9.907856 12.386717 6.214135 8.284177 6 7 8 9 10 6 N 0.000000 7 N 5.214023 0.000000 8 N 7.045043 2.251737 0.000000 9 N 7.617854 10.946846 13.043630 0.000000 10 C 3.215271 2.973619 4.409075 10.384067 0.000000 11 C 2.489499 4.470888 5.835804 10.052800 1.556913 12 C 3.594658 2.427840 3.600593 10.470140 1.547612 13 C 4.651333 3.309685 4.150040 11.810313 1.532179 14 C 2.996549 5.409004 6.896436 10.074829 2.549240 15 C 1.296519 4.939803 6.476455 8.871717 2.536346 16 C 5.522273 4.080062 4.223143 12.921809 2.560654 17 C 5.452920 3.654263 4.535851 12.179188 2.553431 18 C 1.381474 6.087512 7.852152 6.861487 4.409467 19 C 6.848217 4.975751 4.682042 14.214769 3.854230 20 C 6.791251 4.622118 4.968132 13.531749 3.843882 21 C 6.103040 2.199366 1.323447 12.522352 3.522637 22 C 2.316269 6.486248 7.954704 7.757379 4.765280 23 C 7.367048 5.177763 5.016510 14.464288 4.321168 24 C 2.462656 6.862057 8.788150 5.386325 5.532702 25 C 6.522526 1.321670 1.356163 12.095137 4.074916 26 C 3.740591 8.063156 9.903959 4.829765 6.821333 27 C 2.847271 6.682062 8.785787 4.831781 5.596574 28 C 4.879679 8.954942 10.883282 3.507159 7.928444 29 C 4.231012 7.729611 9.872873 3.509334 6.898298 30 C 5.073262 8.804207 10.867510 2.595711 7.959719 31 C 6.477001 9.963407 12.051482 1.158235 9.290162 32 H 3.328384 4.938338 5.919800 10.943994 2.141335 33 H 3.036124 2.717603 4.202976 9.500880 2.161204 34 H 4.008612 3.302965 3.915052 11.084743 2.199697 35 H 2.755579 5.344918 7.094884 9.285379 2.816015 36 H 4.035563 5.501151 6.787185 11.037524 2.769639 37 H 3.222552 6.413566 7.849172 10.100625 3.496085 38 H 3.798523 2.048329 4.136743 9.751277 1.938647 39 H 5.213612 3.622692 4.926561 11.468624 2.728498 40 H 7.592819 5.770254 5.153337 15.063524 4.714242 41 H 7.526444 5.244921 5.620025 13.934642 4.719971 42 H 6.408478 3.226838 2.156908 13.086359 3.911517 43 H 3.359362 7.317989 8.685883 7.717132 5.776653 44 H 7.251498 2.102468 2.152758 12.333911 4.914222 45 H 4.091594 8.456406 10.141559 5.633761 7.104872 46 H 2.477901 5.913822 8.077538 5.650871 4.814314 47 H 5.843594 9.913294 11.780729 3.486980 8.909146 48 H 4.867210 7.875914 10.079370 3.490213 7.233352 11 12 13 14 15 11 C 0.000000 12 C 2.542917 0.000000 13 C 2.523598 2.526322 0.000000 14 C 1.531235 3.903592 3.064171 0.000000 15 C 1.507782 2.891349 3.863901 2.491074 0.000000 16 C 3.179938 3.045734 1.393455 3.862100 4.501776 17 C 3.545341 3.666222 1.396179 3.576804 4.888513 18 C 3.672592 4.431410 5.885097 4.272912 2.217332 19 C 4.452275 4.355410 2.449733 4.875097 5.836508 20 C 4.721845 4.817286 2.437126 4.641117 6.145419 21 C 4.799208 2.527722 3.422478 6.002400 5.397610 22 C 3.915074 4.513924 6.166351 4.777288 2.435683 23 C 5.061353 5.065924 2.788995 5.171852 6.516237 24 C 4.943076 5.580245 7.026365 5.318082 3.587069 25 C 5.601438 3.475100 4.023305 6.521032 6.176623 26 C 6.160029 6.727493 8.323118 6.570975 4.720081 27 C 5.232726 5.831249 7.034786 5.378595 4.132719 28 C 7.356573 7.867642 9.430364 7.647827 5.972071 29 C 6.596080 7.113790 8.310132 6.645976 5.517860 30 C 7.541679 8.034145 9.422951 7.678253 6.303082 31 C 8.925788 9.372131 10.732297 8.991021 7.723020 32 H 1.094365 2.803332 2.645010 2.158069 2.116014 33 H 2.855493 1.092712 3.454773 4.191146 2.638104 34 H 2.723663 1.089948 2.886027 4.204595 3.043364 35 H 2.161917 4.178706 3.518602 1.090504 2.738768 36 H 2.170651 4.239062 2.694492 1.092214 3.444630 37 H 2.162165 4.697523 4.012075 1.091923 2.724891 38 H 3.230050 2.451364 2.691982 3.773415 3.750703 39 H 3.726822 3.931371 2.134413 3.559116 4.905752 40 H 5.174019 5.021533 3.426184 5.673478 6.489243 41 H 5.600196 5.740782 3.424124 5.331738 6.998097 42 H 4.943535 2.860666 3.734729 6.227504 5.537051 43 H 4.950011 5.373295 7.163584 5.825457 3.495498 44 H 6.461121 4.458273 4.815705 7.249547 7.031755 45 H 6.332077 6.897754 8.587242 6.860121 4.837014 46 H 4.592366 5.220528 6.185557 4.643877 3.736149 47 H 8.292248 8.776149 10.417339 8.614097 6.865879 48 H 7.069869 7.549919 8.563105 6.990778 6.156884 16 17 18 19 20 16 C 0.000000 17 C 2.373646 0.000000 18 C 6.640612 6.772613 0.000000 19 C 1.383837 2.790141 7.998179 0.000000 20 C 2.756339 1.391927 8.112177 2.428735 0.000000 21 C 3.370095 4.185849 6.876323 4.094929 4.799587 22 C 6.657218 7.251138 1.368154 8.011973 8.524655 23 C 2.362192 2.386134 8.622927 1.386865 1.385752 24 C 7.918046 7.754477 1.475290 9.266295 9.126171 25 C 4.530178 4.184389 7.375187 5.131743 4.818602 26 C 9.131326 9.114903 2.507206 10.493298 10.481918 27 C 8.109593 7.529619 2.486358 9.407983 8.903536 28 C 10.328466 10.112467 3.778207 11.682477 11.491306 29 C 9.433337 8.703604 3.765111 10.713908 10.065218 30 C 10.462241 9.927507 4.265788 11.781220 11.301599 31 C 11.816486 11.154961 5.703254 13.120496 12.518143 32 H 2.781819 3.841494 4.314442 3.998440 4.808069 33 H 4.105980 4.482540 3.662458 5.433721 5.729725 34 H 2.912540 4.205045 4.697003 4.200284 5.198710 35 H 4.572468 3.775082 4.074159 5.589582 4.938395 36 H 3.406872 2.946834 5.337999 4.182370 3.798256 37 H 4.594979 4.580094 4.295300 5.552299 5.534689 38 H 3.959163 2.869830 4.920148 5.011960 4.180896 39 H 3.355433 1.083494 6.552278 3.873609 2.147810 40 H 2.153612 3.872899 8.663487 1.082812 3.414301 41 H 3.839545 2.167341 8.874771 3.401344 1.083370 42 H 3.291059 4.681746 7.109275 3.945460 5.183357 43 H 7.572126 8.287255 2.213496 8.918038 9.548701 44 H 5.411513 4.712428 8.110025 5.888346 5.234429 45 H 9.252461 9.503230 2.734077 10.616909 10.844404 46 H 7.343556 6.566450 2.676989 8.597572 7.929965 47 H 11.263181 11.145073 4.653919 12.625774 12.522249 48 H 9.774127 8.790298 4.635578 10.999911 10.117871 21 22 23 24 25 21 C 0.000000 22 C 6.850480 0.000000 23 C 4.736454 8.829336 0.000000 24 C 7.939798 2.535734 9.777242 0.000000 25 C 2.094910 7.699291 5.236434 8.149683 0.000000 26 C 9.028449 3.019386 11.079272 1.401730 9.319074 27 C 8.099478 3.767343 9.728588 1.401770 7.960388 28 C 10.103768 4.400950 12.184990 2.421867 10.191056 29 C 9.280255 4.947623 10.965430 2.422643 8.960461 30 C 10.215874 5.199826 12.132031 2.790618 10.026702 31 C 11.477432 6.612863 13.410725 4.228097 11.144151 32 H 4.773584 4.228951 4.842069 5.697858 5.933041 33 H 3.246312 3.817994 6.097756 4.698762 3.886875 34 H 2.643393 4.463707 5.167045 5.988799 4.137224 35 H 6.323326 4.870122 5.708485 4.869173 6.516128 36 H 5.981265 5.798968 4.314254 6.380491 6.469540 37 H 6.874461 4.677948 5.937790 5.339649 7.540189 38 H 3.759384 5.625749 5.064268 5.626709 3.238289 39 H 4.691708 7.221729 3.372118 7.363809 4.278041 40 H 4.536659 8.528862 2.163611 9.994855 5.820340 41 H 5.642496 9.391750 2.142080 9.791164 5.342213 42 H 1.081241 6.883460 4.844298 8.287305 3.155995 43 H 7.574152 1.080139 9.799606 2.939816 8.487202 44 H 3.139472 8.543260 5.782635 8.754330 1.080640 45 H 9.176707 2.723182 11.320388 2.162479 9.689648 46 H 7.449394 4.033740 8.820871 2.147912 7.194547 47 H 10.980608 5.063802 13.178081 3.406110 11.129950 48 H 9.605395 5.890308 11.120638 3.407482 9.060319 26 27 28 29 30 26 C 0.000000 27 C 2.418086 0.000000 28 C 1.385656 2.792308 0.000000 29 C 2.792866 1.386394 2.430632 0.000000 30 C 2.407313 2.406699 1.400777 1.399544 0.000000 31 C 3.720791 3.720642 2.455125 2.454368 1.437480 32 H 6.803116 6.158003 8.074585 7.536824 8.393119 33 H 5.800657 4.978499 6.901702 6.224557 7.082029 34 H 7.021533 6.454370 8.253924 7.775974 8.584450 35 H 6.185828 4.677097 7.129157 5.861018 6.987912 36 H 7.652555 6.362253 8.712829 7.598594 8.687387 37 H 6.464394 5.553777 7.561209 6.794805 7.703169 38 H 6.967969 5.270263 7.832115 6.361889 7.566777 39 H 8.755050 6.959971 9.645334 8.042911 9.327451 40 H 11.163131 10.243090 12.400190 11.575344 12.587161 41 H 11.171711 9.438886 12.108219 10.522498 11.811680 42 H 9.306768 8.607882 10.461711 9.843466 10.703660 43 H 2.911375 4.303142 4.241084 5.299857 5.271389 44 H 9.930067 8.420087 10.700303 9.310069 10.415282 45 H 1.084366 3.405525 2.133752 3.877113 3.386069 46 H 3.395964 1.083262 3.875495 2.147092 3.392931 47 H 2.148699 3.876403 1.084127 3.411546 2.158336 48 H 3.877134 2.150344 3.411474 1.084295 2.156685 31 32 33 34 35 31 C 0.000000 32 H 9.802460 0.000000 33 H 8.408173 3.319771 0.000000 34 H 9.962793 2.559392 1.782507 0.000000 35 H 8.237400 3.061511 4.278167 4.705898 0.000000 36 H 9.972950 2.503455 4.748171 4.518412 1.777114 37 H 9.016654 2.484716 4.908638 4.831520 1.774661 38 H 8.747817 4.040715 2.576409 3.507802 3.462559 39 H 10.486677 4.291043 4.536684 4.674567 3.433644 40 H 13.952573 4.538597 6.104578 4.660566 6.480748 41 H 12.964877 5.779144 6.589980 6.209652 5.484609 42 H 12.011925 4.681590 3.638205 2.535441 6.707967 43 H 6.612417 5.165049 4.634264 5.227588 5.932260 44 H 11.443919 6.874249 4.775889 5.189041 7.130505 45 H 4.586653 6.820264 6.004167 7.026216 6.636389 46 H 4.598510 5.602459 4.473386 5.952458 3.844547 47 H 2.675194 8.948033 7.796622 9.094508 8.141546 48 H 2.673416 8.075594 6.709997 8.314151 6.094087 36 37 38 39 40 36 H 0.000000 37 H 1.773409 0.000000 38 H 3.969620 4.808477 0.000000 39 H 3.067888 4.611891 2.420620 0.000000 40 H 5.009795 6.230050 5.983700 4.956350 0.000000 41 H 4.447646 6.217620 4.744854 2.501211 4.298747 42 H 6.197722 6.989292 4.571519 5.345715 4.147463 43 H 6.842796 5.653769 6.605245 8.278497 9.368091 44 H 7.159538 8.302500 3.755919 4.647702 6.605542 45 H 7.947553 6.657494 7.487735 9.255461 11.199035 46 H 5.552361 4.972513 4.346638 5.939262 9.484615 47 H 9.690707 8.463259 8.867066 10.704505 13.306082 48 H 7.858434 7.223680 6.453864 8.024559 11.917788 41 42 43 44 45 41 H 0.000000 42 H 6.111424 0.000000 43 H 10.434974 7.539841 0.000000 44 H 5.561723 4.172792 9.333771 0.000000 45 H 11.605299 9.333738 2.262307 10.380452 0.000000 46 H 8.419347 8.024685 4.774891 7.622865 4.297046 47 H 13.160289 11.292079 4.695967 11.649650 2.460489 48 H 10.471348 10.258712 6.319956 9.294743 4.961351 46 47 48 46 H 0.000000 47 H 4.959607 0.000000 48 H 2.482999 4.304599 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0616844 0.0597268 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1672795165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.002490 0.008174 0.005513 Rot= 1.000000 -0.000404 -0.000174 0.000455 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3510 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3181 630. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88183487 A.U. after 10 cycles NFock= 10 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 -0.000314923 -0.000019242 -0.000024364 2 9 -0.000464580 -0.000943501 0.000273201 3 9 0.000168503 -0.000043392 0.000078085 4 8 -0.000004682 -0.000809623 0.000437343 5 7 0.000398520 0.000436829 -0.000452931 6 7 0.000245612 0.000153703 0.000231433 7 7 0.000611011 -0.000581659 -0.000276977 8 7 -0.000578537 0.000293264 0.000328148 9 7 -0.000482346 -0.000107362 0.000060473 10 6 -0.000108663 0.000011452 0.000019046 11 6 0.000020402 0.000658358 -0.000735789 12 6 0.000833371 0.000243827 0.000087691 13 6 0.000009252 0.000333235 -0.000509844 14 6 0.000066433 0.000214815 0.000155180 15 6 0.000528016 -0.000087722 0.000044966 16 6 -0.000098199 0.000061101 -0.000392505 17 6 0.000349747 -0.000420655 0.000469090 18 6 -0.000330221 -0.000010481 -0.000582521 19 6 -0.000129342 -0.000010516 -0.000159709 20 6 -0.000215523 -0.000108542 0.000186318 21 6 0.000069397 0.001238976 -0.001133229 22 6 0.000008336 -0.000061135 0.000149802 23 6 -0.000077793 0.000105666 -0.000105866 24 6 -0.000008305 0.000131457 -0.000332095 25 6 -0.000454815 -0.001143337 0.001705174 26 6 -0.000276284 0.000160512 -0.000474542 27 6 -0.000279735 -0.000330298 0.000820974 28 6 -0.000239248 0.000150344 -0.000514148 29 6 0.000345278 -0.000114508 0.000557195 30 6 -0.000046604 -0.000039467 0.000025745 31 6 0.000934131 0.000185066 -0.000050605 32 1 -0.000528756 -0.000110542 0.000379961 33 1 0.000032016 0.000047375 -0.000230087 34 1 0.000433567 0.000341895 -0.000274067 35 1 0.000031125 0.000123987 0.000070631 36 1 -0.000121231 0.000039258 0.000019890 37 1 0.000083938 -0.000050610 -0.000004303 38 1 -0.000187106 0.000009160 0.000153724 39 1 0.000276121 0.000099811 0.000040677 40 1 0.000033250 0.000037763 -0.000103898 41 1 0.000001606 0.000017913 0.000136974 42 1 -0.000174524 0.000061640 -0.000134207 43 1 -0.000148364 0.000043989 -0.000108845 44 1 -0.000044928 -0.000081220 0.000173537 45 1 -0.000040771 -0.000077196 0.000049143 46 1 -0.000310324 -0.000087395 0.000028655 47 1 0.000073530 0.000063159 -0.000180657 48 1 0.000112640 -0.000026152 0.000098129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705174 RMS 0.000371726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002292522 RMS 0.000399719 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.45D-05 DEPred=-1.55D-04 R= 2.22D-01 Trust test= 2.22D-01 RLast= 1.58D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00266 0.00356 0.00674 0.00713 Eigenvalues --- 0.01039 0.01099 0.01236 0.01456 0.01553 Eigenvalues --- 0.01576 0.01611 0.01698 0.01728 0.01788 Eigenvalues --- 0.01998 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02174 0.02183 0.02185 0.02191 0.02202 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02302 0.02373 0.02475 Eigenvalues --- 0.02520 0.02565 0.02652 0.03857 0.04477 Eigenvalues --- 0.04773 0.05218 0.05430 0.05641 0.05707 Eigenvalues --- 0.05784 0.06399 0.07266 0.09060 0.12619 Eigenvalues --- 0.13501 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 0.16110 0.16820 Eigenvalues --- 0.16879 0.18098 0.18934 0.21422 0.22045 Eigenvalues --- 0.22279 0.22496 0.23304 0.23636 0.23839 Eigenvalues --- 0.23868 0.24333 0.24629 0.24715 0.24852 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26284 0.27162 0.29008 0.29145 0.29322 Eigenvalues --- 0.29720 0.31287 0.32036 0.32737 0.34308 Eigenvalues --- 0.34453 0.34524 0.34572 0.34778 0.35200 Eigenvalues --- 0.35292 0.35367 0.35470 0.35482 0.35543 Eigenvalues --- 0.35607 0.35674 0.35748 0.35855 0.36004 Eigenvalues --- 0.36118 0.38055 0.39833 0.41865 0.42455 Eigenvalues --- 0.42780 0.43109 0.44728 0.45622 0.46057 Eigenvalues --- 0.46715 0.46897 0.47356 0.47381 0.47686 Eigenvalues --- 0.47754 0.48196 0.48509 0.49796 0.52005 Eigenvalues --- 0.52705 0.53123 0.55261 0.56389 0.60017 Eigenvalues --- 0.61277 0.65196 1.29320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.93568599D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58484 0.36453 0.05062 Iteration 1 RMS(Cart)= 0.02194216 RMS(Int)= 0.00016454 Iteration 2 RMS(Cart)= 0.00034116 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00019 0.00104 -0.00168 -0.00064 3.29726 R2 3.24094 0.00007 0.00092 -0.00115 -0.00023 3.24071 R3 2.55369 0.00022 0.00087 -0.00104 -0.00017 2.55352 R4 2.53317 -0.00017 -0.00122 0.00155 0.00033 2.53350 R5 2.66028 -0.00084 -0.00092 0.00038 -0.00053 2.65975 R6 1.83931 0.00004 -0.00002 0.00006 0.00004 1.83935 R7 2.55039 -0.00097 -0.00006 -0.00075 -0.00081 2.54959 R8 2.74140 0.00025 -0.00067 0.00119 0.00051 2.74191 R9 2.53453 0.00054 0.00077 -0.00057 0.00020 2.53472 R10 2.45007 -0.00038 -0.00104 0.00118 0.00013 2.45020 R11 2.61061 -0.00078 -0.00043 -0.00016 -0.00059 2.61002 R12 2.49760 0.00045 0.00012 0.00020 0.00032 2.49791 R13 2.50095 -0.00108 -0.00116 0.00072 -0.00044 2.50052 R14 2.56278 -0.00069 -0.00043 -0.00003 -0.00047 2.56231 R15 2.18875 -0.00048 -0.00024 0.00017 -0.00007 2.18868 R16 2.94214 -0.00105 0.00042 -0.00230 -0.00189 2.94025 R17 2.92456 0.00047 0.00056 -0.00048 0.00008 2.92464 R18 2.89540 0.00029 -0.00019 0.00064 0.00045 2.89585 R19 2.89361 -0.00039 -0.00015 -0.00033 -0.00047 2.89314 R20 2.84930 -0.00029 -0.00017 -0.00026 -0.00043 2.84887 R21 2.06805 0.00062 0.00067 -0.00031 0.00036 2.06841 R22 2.06493 0.00002 0.00011 -0.00010 0.00000 2.06493 R23 2.05970 -0.00051 -0.00012 -0.00024 -0.00037 2.05934 R24 2.63325 0.00072 -0.00031 0.00104 0.00073 2.63397 R25 2.63840 -0.00062 -0.00024 -0.00021 -0.00045 2.63795 R26 2.06075 0.00001 -0.00017 0.00031 0.00014 2.06089 R27 2.06398 0.00010 0.00014 -0.00011 0.00003 2.06401 R28 2.06344 0.00008 0.00004 0.00004 0.00008 2.06352 R29 2.61507 0.00015 -0.00016 0.00037 0.00021 2.61529 R30 2.63036 0.00006 -0.00021 0.00033 0.00012 2.63048 R31 2.04751 0.00018 0.00015 -0.00004 0.00011 2.04761 R32 2.58544 0.00021 -0.00013 0.00038 0.00025 2.58569 R33 2.78789 -0.00026 -0.00004 -0.00030 -0.00034 2.78756 R34 2.62080 -0.00034 0.00015 -0.00053 -0.00038 2.62041 R35 2.04622 -0.00011 -0.00007 -0.00003 -0.00011 2.04611 R36 2.61869 -0.00043 0.00006 -0.00049 -0.00042 2.61827 R37 2.04727 -0.00013 -0.00002 -0.00013 -0.00015 2.04712 R38 2.04325 -0.00008 0.00005 -0.00018 -0.00013 2.04312 R39 2.04117 -0.00018 -0.00012 -0.00005 -0.00017 2.04099 R40 2.64889 -0.00036 -0.00053 0.00039 -0.00015 2.64874 R41 2.64896 -0.00098 -0.00030 -0.00056 -0.00086 2.64810 R42 2.04211 -0.00017 -0.00005 -0.00017 -0.00022 2.04190 R43 2.61851 0.00021 -0.00008 0.00032 0.00024 2.61875 R44 2.04915 0.00007 0.00026 -0.00027 -0.00001 2.04914 R45 2.61990 0.00042 0.00000 0.00039 0.00039 2.62030 R46 2.04707 0.00024 0.00017 0.00008 0.00024 2.04731 R47 2.64708 -0.00065 -0.00030 -0.00021 -0.00051 2.64657 R48 2.04870 -0.00004 0.00007 -0.00015 -0.00008 2.04863 R49 2.64476 -0.00031 -0.00025 0.00004 -0.00021 2.64455 R50 2.04902 -0.00010 0.00007 -0.00023 -0.00016 2.04887 R51 2.71644 0.00041 0.00031 0.00003 0.00034 2.71678 A1 1.56171 -0.00035 -0.00055 0.00023 -0.00032 1.56139 A2 1.87820 -0.00043 0.00035 -0.00169 -0.00133 1.87687 A3 2.09753 0.00025 -0.00025 0.00065 0.00040 2.09793 A4 1.91361 -0.00014 -0.00046 0.00040 -0.00006 1.91355 A5 2.26382 -0.00012 0.00077 -0.00128 -0.00051 2.26331 A6 1.95032 -0.00006 0.00070 -0.00127 -0.00057 1.94975 A7 1.79531 -0.00089 0.00004 -0.00180 -0.00176 1.79355 A8 1.79496 -0.00115 0.00028 -0.00303 -0.00276 1.79221 A9 1.87344 0.00032 0.00091 -0.00340 -0.00249 1.87095 A10 1.90420 -0.00065 -0.00031 -0.00172 -0.00203 1.90217 A11 1.92996 -0.00043 -0.00116 0.00030 -0.00086 1.92910 A12 1.91967 -0.00011 0.00025 0.00045 0.00069 1.92036 A13 1.91212 -0.00069 -0.00220 0.00305 0.00085 1.91296 A14 1.92382 0.00151 0.00246 0.00120 0.00366 1.92748 A15 1.94210 -0.00009 -0.00090 0.00064 -0.00026 1.94184 A16 1.94947 0.00002 0.00015 -0.00095 -0.00080 1.94867 A17 1.85751 -0.00005 -0.00059 0.00101 0.00042 1.85793 A18 1.92172 -0.00005 -0.00023 -0.00023 -0.00046 1.92126 A19 1.90993 0.00010 0.00096 -0.00031 0.00065 1.91058 A20 1.88071 0.00008 0.00068 -0.00014 0.00054 1.88125 A21 1.92687 0.00052 0.00094 -0.00056 0.00039 1.92725 A22 1.89859 -0.00001 -0.00003 0.00029 0.00026 1.89884 A23 1.87804 -0.00034 0.00050 -0.00120 -0.00070 1.87733 A24 1.89633 -0.00039 -0.00168 0.00122 -0.00046 1.89587 A25 1.95215 0.00019 0.00036 0.00027 0.00063 1.95278 A26 1.91122 0.00004 -0.00009 -0.00003 -0.00012 1.91111 A27 2.13065 0.00229 0.00148 0.00105 0.00254 2.13319 A28 2.11720 -0.00197 -0.00139 -0.00074 -0.00212 2.11508 A29 2.03532 -0.00032 -0.00009 -0.00032 -0.00040 2.03492 A30 1.91916 -0.00021 -0.00181 0.00190 0.00009 1.91925 A31 1.92946 -0.00009 -0.00003 -0.00011 -0.00014 1.92931 A32 1.91804 0.00008 0.00041 -0.00029 0.00011 1.91815 A33 1.90261 0.00012 0.00065 -0.00072 -0.00007 1.90255 A34 1.89912 0.00005 0.00034 -0.00045 -0.00011 1.89901 A35 1.89497 0.00005 0.00047 -0.00035 0.00012 1.89509 A36 1.98795 0.00038 -0.00006 0.00071 0.00066 1.98861 A37 2.11333 -0.00004 0.00070 -0.00108 -0.00037 2.11296 A38 2.18188 -0.00034 -0.00064 0.00035 -0.00028 2.18160 A39 2.07390 0.00101 0.00022 0.00115 0.00137 2.07527 A40 2.04879 -0.00082 -0.00019 -0.00096 -0.00114 2.04765 A41 2.16042 -0.00019 -0.00001 -0.00019 -0.00019 2.16023 A42 2.12722 0.00033 0.00003 0.00044 0.00047 2.12769 A43 2.06401 -0.00040 -0.00163 0.00158 -0.00005 2.06396 A44 2.09192 0.00007 0.00162 -0.00203 -0.00041 2.09151 A45 2.00340 0.00003 -0.00028 0.00044 0.00016 2.00357 A46 2.07794 -0.00049 -0.00079 0.00018 -0.00061 2.07733 A47 2.20182 0.00046 0.00107 -0.00063 0.00044 2.20226 A48 2.04173 0.00021 0.00042 -0.00020 0.00022 2.04195 A49 2.11460 -0.00006 0.00019 -0.00033 -0.00013 2.11446 A50 2.12685 -0.00015 -0.00061 0.00053 -0.00008 2.12677 A51 2.06677 0.00007 0.00041 -0.00051 -0.00010 2.06667 A52 2.12462 -0.00000 0.00046 -0.00057 -0.00010 2.12452 A53 2.09179 -0.00007 -0.00088 0.00108 0.00020 2.09200 A54 1.92300 0.00088 0.00019 0.00153 0.00172 1.92472 A55 2.13949 -0.00026 -0.00014 -0.00016 -0.00030 2.13919 A56 2.22065 -0.00062 -0.00004 -0.00139 -0.00143 2.21922 A57 1.92137 0.00001 0.00019 -0.00014 0.00005 1.92142 A58 2.10987 -0.00004 0.00061 -0.00101 -0.00040 2.10947 A59 2.25191 0.00003 -0.00080 0.00115 0.00035 2.25226 A60 2.06681 -0.00001 0.00029 -0.00037 -0.00008 2.06673 A61 2.08147 0.00012 0.00047 -0.00041 0.00006 2.08153 A62 2.13489 -0.00011 -0.00076 0.00078 0.00002 2.13492 A63 2.11597 0.00056 0.00072 0.00006 0.00078 2.11675 A64 2.08674 -0.00042 -0.00080 0.00031 -0.00049 2.08625 A65 2.08047 -0.00013 0.00008 -0.00037 -0.00029 2.08018 A66 1.99771 0.00131 -0.00003 0.00285 0.00282 2.00053 A67 2.12603 -0.00057 0.00015 -0.00136 -0.00121 2.12482 A68 2.15944 -0.00074 -0.00012 -0.00149 -0.00161 2.15783 A69 2.10580 0.00014 0.00004 0.00018 0.00022 2.10602 A70 2.10034 -0.00012 -0.00049 0.00042 -0.00006 2.10028 A71 2.07698 -0.00002 0.00044 -0.00061 -0.00016 2.07682 A72 2.10594 -0.00006 -0.00053 0.00060 0.00007 2.10602 A73 2.07798 -0.00019 -0.00105 0.00090 -0.00015 2.07783 A74 2.09926 0.00025 0.00158 -0.00150 0.00008 2.09934 A75 2.08607 0.00017 0.00045 -0.00029 0.00016 2.08623 A76 2.10183 0.00012 0.00066 -0.00051 0.00015 2.10198 A77 2.09527 -0.00029 -0.00110 0.00079 -0.00031 2.09495 A78 2.08581 0.00034 0.00091 -0.00058 0.00033 2.08614 A79 2.10323 -0.00005 0.00021 -0.00029 -0.00008 2.10315 A80 2.09415 -0.00029 -0.00112 0.00087 -0.00025 2.09390 A81 2.10225 -0.00047 -0.00094 0.00045 -0.00049 2.10177 A82 2.09025 0.00012 0.00017 0.00001 0.00018 2.09043 A83 2.09068 0.00035 0.00077 -0.00046 0.00030 2.09098 A84 3.13819 0.00031 0.00204 0.00351 0.00555 3.14373 A85 3.14087 0.00004 0.00054 0.00001 0.00054 3.14141 D1 0.00665 -0.00001 -0.00092 0.00136 0.00044 0.00709 D2 -3.14133 0.00005 0.00141 -0.00005 0.00136 -3.13998 D3 -0.00622 -0.00000 0.00113 -0.00226 -0.00113 -0.00735 D4 3.12736 -0.00003 0.00028 -0.00134 -0.00105 3.12631 D5 -2.89073 -0.00022 0.00219 -0.00262 -0.00043 -2.89116 D6 -0.81114 -0.00052 0.00284 -0.00497 -0.00213 -0.81327 D7 1.30750 0.00066 0.00496 -0.00441 0.00055 1.30805 D8 3.03036 -0.00002 -0.00041 0.00068 0.00027 3.03063 D9 0.01331 0.00002 -0.00087 0.00249 0.00162 0.01493 D10 -1.02933 0.00025 -0.00056 0.00466 0.00410 -1.02523 D11 1.04999 0.00007 -0.00207 0.00599 0.00392 1.05391 D12 3.11903 -0.00008 -0.00190 0.00544 0.00353 3.12257 D13 1.95959 0.00020 -0.00011 0.00261 0.00250 1.96209 D14 -2.24428 0.00002 -0.00162 0.00395 0.00233 -2.24195 D15 -0.17523 -0.00013 -0.00146 0.00339 0.00194 -0.17330 D16 -0.01916 -0.00004 0.00107 -0.00299 -0.00192 -0.02109 D17 3.13199 -0.00009 -0.00119 0.00002 -0.00116 3.13083 D18 -3.02071 -0.00003 0.00066 -0.00116 -0.00050 -3.02121 D19 0.13044 -0.00007 -0.00160 0.00186 0.00026 0.13071 D20 -0.00504 0.00002 0.00043 -0.00004 0.00039 -0.00464 D21 -3.13995 -0.00004 -0.00201 0.00144 -0.00057 -3.14051 D22 0.00005 -0.00003 0.00048 -0.00181 -0.00132 -0.00128 D23 -3.13497 0.00000 0.00002 0.00017 0.00020 -3.13477 D24 -0.00348 -0.00002 0.00040 -0.00128 -0.00088 -0.00436 D25 3.13306 -0.00002 -0.00004 -0.00053 -0.00057 3.13249 D26 0.01574 0.00002 -0.00076 0.00201 0.00125 0.01699 D27 -3.13597 0.00007 0.00163 -0.00117 0.00046 -3.13551 D28 -0.00754 0.00000 0.00021 -0.00041 -0.00020 -0.00774 D29 3.13922 0.00000 0.00066 -0.00118 -0.00052 3.13870 D30 -0.93067 0.00009 -0.00337 0.01144 0.00807 -0.92260 D31 1.22483 -0.00003 -0.00422 0.01092 0.00670 1.23153 D32 -3.01011 0.00005 -0.00368 0.01085 0.00717 -3.00294 D33 -3.00029 0.00074 -0.00367 0.01524 0.01157 -2.98872 D34 -0.84479 0.00062 -0.00452 0.01472 0.01020 -0.83459 D35 1.20345 0.00069 -0.00398 0.01465 0.01067 1.21412 D36 1.16567 -0.00062 -0.00547 0.01151 0.00604 1.17171 D37 -2.96202 -0.00074 -0.00632 0.01099 0.00467 -2.95734 D38 -0.91377 -0.00067 -0.00578 0.01092 0.00514 -0.90863 D39 1.27835 0.00019 -0.00010 0.02611 0.02602 1.30436 D40 -0.80234 0.00014 0.00041 0.02535 0.02576 -0.77658 D41 -2.91417 0.00024 0.00141 0.02440 0.02581 -2.88836 D42 -2.95423 0.00014 0.00097 0.02124 0.02221 -2.93202 D43 1.24827 0.00008 0.00147 0.02047 0.02195 1.27022 D44 -0.86356 0.00018 0.00248 0.01952 0.02200 -0.84156 D45 -0.84402 0.00019 -0.00002 0.02610 0.02608 -0.81794 D46 -2.92471 0.00013 0.00049 0.02533 0.02582 -2.89889 D47 1.24665 0.00023 0.00149 0.02438 0.02587 1.27252 D48 -3.01611 -0.00068 -0.02431 -0.00686 -0.03117 -3.04728 D49 0.11866 -0.00038 -0.01939 -0.00742 -0.02682 0.09184 D50 1.20561 -0.00039 -0.02338 -0.00475 -0.02813 1.17749 D51 -1.94281 -0.00010 -0.01847 -0.00531 -0.02377 -1.96658 D52 -0.90911 -0.00078 -0.02384 -0.00804 -0.03188 -0.94099 D53 2.22565 -0.00048 -0.01893 -0.00859 -0.02752 2.19813 D54 1.11152 -0.00003 0.00288 -0.00720 -0.00432 1.10720 D55 -0.99014 0.00001 0.00326 -0.00746 -0.00420 -0.99434 D56 -3.08157 -0.00005 0.00243 -0.00676 -0.00433 -3.08590 D57 -1.05972 0.00005 0.00349 -0.00627 -0.00278 -1.06250 D58 3.12181 0.00009 0.00387 -0.00653 -0.00266 3.11915 D59 1.03038 0.00003 0.00304 -0.00583 -0.00279 1.02759 D60 -3.12381 -0.00008 0.00222 -0.00577 -0.00355 -3.12736 D61 1.05772 -0.00004 0.00260 -0.00603 -0.00343 1.05428 D62 -1.03371 -0.00010 0.00177 -0.00533 -0.00356 -1.03728 D63 1.86693 0.00000 -0.00023 -0.00064 -0.00086 1.86607 D64 -1.28179 0.00007 0.00237 -0.00221 0.00016 -1.28163 D65 -2.24927 -0.00013 -0.00145 -0.00065 -0.00210 -2.25137 D66 0.88519 -0.00006 0.00115 -0.00222 -0.00107 0.88412 D67 -0.16728 0.00001 -0.00001 -0.00125 -0.00126 -0.16853 D68 2.96718 0.00008 0.00259 -0.00282 -0.00023 2.96695 D69 0.00914 -0.00034 -0.00129 -0.00135 -0.00264 0.00650 D70 3.13714 0.00008 0.00228 -0.00088 0.00140 3.13854 D71 -3.12592 -0.00062 -0.00598 -0.00082 -0.00680 -3.13272 D72 0.00207 -0.00020 -0.00241 -0.00034 -0.00276 -0.00068 D73 -3.13994 -0.00005 -0.00218 0.00144 -0.00074 -3.14068 D74 0.01122 -0.00018 -0.00369 0.00209 -0.00160 0.00962 D75 -0.00482 0.00024 0.00247 0.00092 0.00339 -0.00143 D76 -3.13685 0.00012 0.00097 0.00157 0.00253 -3.13432 D77 3.13007 0.00045 0.00430 0.00013 0.00443 3.13449 D78 -0.00852 0.00036 0.00348 -0.00011 0.00337 -0.00515 D79 0.00189 0.00003 0.00078 -0.00036 0.00042 0.00231 D80 -3.13670 -0.00007 -0.00004 -0.00059 -0.00063 -3.13733 D81 0.00350 -0.00012 -0.00094 -0.00078 -0.00172 0.00178 D82 -3.13788 -0.00010 -0.00131 0.00023 -0.00107 -3.13895 D83 3.13539 0.00001 0.00057 -0.00142 -0.00085 3.13453 D84 -0.00600 0.00002 0.00021 -0.00041 -0.00020 -0.00620 D85 0.00491 0.00002 -0.00116 0.00279 0.00163 0.00654 D86 -3.12783 0.00005 -0.00024 0.00178 0.00154 -3.12628 D87 3.13939 -0.00002 -0.00067 0.00064 -0.00003 3.13936 D88 0.00665 0.00002 0.00025 -0.00036 -0.00011 0.00654 D89 -2.95110 -0.00001 0.00056 -0.00160 -0.00105 -2.95215 D90 0.19107 -0.00004 0.00074 -0.00236 -0.00162 0.18945 D91 0.19788 0.00002 0.00005 0.00062 0.00067 0.19855 D92 -2.94314 0.00000 0.00023 -0.00014 0.00010 -2.94304 D93 -3.14145 -0.00004 -0.00022 -0.00045 -0.00067 3.14107 D94 -0.00336 0.00011 0.00092 0.00052 0.00143 -0.00193 D95 -0.00288 0.00006 0.00061 -0.00021 0.00039 -0.00249 D96 3.13521 0.00020 0.00174 0.00075 0.00250 3.13770 D97 3.13883 0.00008 0.00031 0.00100 0.00132 3.14015 D98 0.00078 -0.00007 -0.00083 0.00003 -0.00081 -0.00003 D99 -0.00296 0.00007 0.00067 0.00001 0.00068 -0.00228 D100 -3.14102 -0.00008 -0.00048 -0.00096 -0.00144 3.14072 D101 -3.13322 -0.00001 0.00043 -0.00080 -0.00037 -3.13359 D102 0.02089 0.00001 0.00091 -0.00104 -0.00013 0.02076 D103 0.00780 0.00001 0.00025 -0.00005 0.00019 0.00799 D104 -3.12127 0.00003 0.00072 -0.00029 0.00043 -3.12084 D105 3.13515 0.00000 -0.00049 0.00079 0.00030 3.13545 D106 -0.00315 -0.00001 -0.00074 0.00090 0.00016 -0.00299 D107 -0.00588 -0.00002 -0.00031 0.00005 -0.00026 -0.00614 D108 3.13900 -0.00003 -0.00055 0.00016 -0.00039 3.13861 D109 -0.00454 -0.00000 0.00003 -0.00009 -0.00006 -0.00460 D110 -3.13967 0.00001 0.00010 0.00003 0.00013 -3.13954 D111 3.12470 -0.00002 -0.00045 0.00016 -0.00029 3.12440 D112 -0.01044 -0.00001 -0.00038 0.00028 -0.00010 -0.01054 D113 0.00074 0.00001 0.00010 0.00009 0.00018 0.00093 D114 -3.13865 -0.00000 0.00003 -0.00014 -0.00011 -3.13876 D115 3.13901 0.00002 0.00034 -0.00002 0.00032 3.13933 D116 -0.00039 0.00001 0.00027 -0.00025 0.00002 -0.00036 D117 -0.00071 -0.00001 -0.00024 0.00022 -0.00002 -0.00073 D118 -3.13948 0.00001 -0.00023 0.00050 0.00027 -3.13921 D119 3.13445 -0.00001 -0.00030 0.00010 -0.00021 3.13425 D120 -0.00432 -0.00000 -0.00029 0.00038 0.00008 -0.00423 D121 0.00259 0.00000 0.00018 -0.00022 -0.00004 0.00255 D122 3.14136 -0.00001 0.00017 -0.00050 -0.00033 3.14103 D123 -3.14119 0.00002 0.00025 0.00000 0.00025 -3.14093 D124 -0.00242 0.00000 0.00024 -0.00028 -0.00004 -0.00245 Item Value Threshold Converged? Maximum Force 0.002293 0.000002 NO RMS Force 0.000400 0.000001 NO Maximum Displacement 0.142506 0.000006 NO RMS Displacement 0.021921 0.000004 NO Predicted change in Energy=-9.783791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.549543 2.608343 2 9 0 -3.547851 -0.921184 1.741921 3 9 0 -6.948637 -0.969477 -1.470755 4 8 0 -0.785923 0.296318 -1.239170 5 7 0 -2.206550 2.001090 0.773885 6 7 0 1.571814 -1.035321 0.234630 7 7 0 -2.014631 2.739422 -0.338916 8 7 0 -3.843733 3.450201 0.769411 9 7 0 8.706717 0.778280 -1.715784 10 6 0 -1.504728 -0.181331 -0.127339 11 6 0 -0.865446 -1.538511 0.285273 12 6 0 -1.377658 0.838107 1.030172 13 6 0 -2.977593 -0.396398 -0.491649 14 6 0 -0.780548 -2.496966 -0.905555 15 6 0 0.500270 -1.347652 0.894470 16 6 0 -3.932304 -0.759987 0.456569 17 6 0 -3.429424 -0.232392 -1.802223 18 6 0 2.670941 -0.931676 1.064564 19 6 0 -5.270260 -0.958983 0.164011 20 6 0 -4.763842 -0.422797 -2.149658 21 6 0 -3.306475 2.426421 1.412941 22 6 0 2.415973 -1.172023 2.387225 23 6 0 -5.658943 -0.783321 -1.155422 24 6 0 3.977364 -0.573545 0.480648 25 6 0 -3.019322 3.597380 -0.296982 26 6 0 5.159814 -0.672913 1.226683 27 6 0 4.041649 -0.124857 -0.845333 28 6 0 6.379223 -0.324089 0.668329 29 6 0 5.256249 0.224935 -1.415471 30 6 0 6.428042 0.126720 -0.656738 31 6 0 7.690684 0.487171 -1.242121 32 1 0 -1.517085 -1.967421 1.053034 33 1 0 -0.335082 1.157547 1.101003 34 1 0 -1.693271 0.412766 1.982558 35 1 0 -0.121290 -2.083841 -1.669797 36 1 0 -1.770070 -2.658486 -1.338822 37 1 0 -0.381876 -3.459991 -0.579929 38 1 0 -1.020762 1.233174 -1.359785 39 1 0 -2.708477 0.043454 -2.562635 40 1 0 -5.976926 -1.237390 0.935682 41 1 0 -5.110837 -0.297067 -3.168140 42 1 0 -3.660149 1.972127 2.328071 43 1 0 3.094111 -1.141673 3.227290 44 1 0 -3.154454 4.352187 -1.058257 45 1 0 5.134103 -1.036155 2.248070 46 1 0 3.126693 -0.051548 -1.420850 47 1 0 7.291711 -0.404205 1.248148 48 1 0 5.302576 0.574255 -2.440822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436692 0.000000 3 F 8.738698 4.678565 0.000000 4 O 4.538025 4.242341 6.295626 0.000000 5 N 4.975908 3.357956 6.029102 2.996134 0.000000 6 N 2.561551 5.338157 8.689693 3.082900 4.877153 7 N 5.896438 4.481147 6.275461 2.879051 1.349182 8 N 7.039411 4.488021 5.847421 4.830277 2.186392 9 N 9.343552 12.845946 15.754517 9.516810 11.260245 10 C 3.804607 2.866334 5.662340 1.407479 2.463274 11 C 2.834032 3.114195 6.357094 2.386807 3.816553 12 C 3.570955 2.882955 6.368501 2.406989 1.450956 13 C 4.989281 2.364198 4.129923 2.417035 2.818516 14 C 3.951156 4.141278 6.379498 2.813141 5.008643 15 C 1.744835 4.157804 7.824547 2.984854 4.307608 16 C 5.220220 1.351266 3.585628 3.727066 3.271462 17 C 6.222613 3.612398 3.610821 2.754025 3.622181 18 C 2.534775 6.255581 9.948144 4.331867 5.698731 19 C 6.531551 2.336220 2.342973 4.863536 4.303522 20 C 7.375417 4.107483 2.352254 4.143664 4.578436 21 C 5.809964 3.372380 5.754404 4.233699 1.341318 22 C 1.714911 6.003877 10.130201 5.055582 5.834315 23 C 7.478485 3.587522 1.340672 4.991889 4.836754 24 C 3.980601 7.638096 11.105955 5.138418 6.704888 25 C 7.014161 4.985368 6.137870 4.095461 2.086983 26 C 4.696287 8.726428 12.408816 6.509350 7.849754 27 C 4.974054 8.057824 11.040423 4.861888 6.795698 28 C 6.071711 10.002795 13.513847 7.440617 8.895678 29 C 6.290931 9.423104 12.263317 6.045166 7.977555 30 C 6.754417 10.313589 13.446183 7.239426 8.950762 31 C 8.187737 11.712927 14.713390 8.478757 10.213299 32 H 2.787249 2.386040 6.071834 3.303530 4.037619 33 H 3.285547 3.879921 7.407921 2.534045 2.078693 34 H 3.201572 2.297128 6.438543 3.349084 2.060853 35 H 4.400088 4.973220 6.920557 2.508453 5.196783 36 H 4.816643 3.958497 5.448643 3.115982 5.134753 37 H 3.887644 4.675460 7.079448 3.835063 5.914867 38 H 5.162642 4.544009 6.324847 0.973342 2.558972 39 H 6.425870 4.490466 4.494129 2.347704 3.900851 40 H 6.946359 2.578839 2.609012 5.833416 4.972892 41 H 8.329314 5.190486 2.590513 4.772621 5.408879 42 H 5.656772 2.954222 5.822222 4.877983 2.128211 43 H 2.451072 6.809596 11.088646 6.088657 6.632734 44 H 7.973718 5.983661 6.548747 4.700291 3.127767 45 H 4.421008 8.697456 12.642260 6.998789 8.079806 46 H 4.908156 7.436997 10.117182 3.932250 6.121574 47 H 6.771543 10.863111 14.508601 8.480900 9.809553 48 H 7.117548 9.902613 12.386136 6.212169 8.291995 6 7 8 9 10 6 N 0.000000 7 N 5.238342 0.000000 8 N 7.052237 2.253710 0.000000 9 N 7.615780 10.985861 13.070162 0.000000 10 C 3.213320 2.972467 4.411704 10.378709 0.000000 11 C 2.489177 4.473360 5.830251 10.049779 1.555914 12 C 3.583574 2.427990 3.601744 10.451721 1.547653 13 C 4.651108 3.283898 4.139661 11.806840 1.532419 14 C 2.995001 5.409602 6.896188 10.069354 2.547984 15 C 1.296590 4.954810 6.473438 8.870106 2.534643 16 C 5.515467 4.068922 4.222724 12.916277 2.562990 17 C 5.459472 3.602025 4.510703 12.178458 2.551920 18 C 1.381164 6.115660 7.856777 6.861842 4.406797 19 C 6.842864 4.952803 4.673585 14.209420 3.856017 20 C 6.797099 4.564710 4.936363 13.530957 3.843164 21 C 6.096702 2.199053 1.323217 12.522862 3.524078 22 C 2.316239 6.508571 7.947717 7.759627 4.761974 23 C 7.367468 5.133947 4.992262 14.461147 4.321672 24 C 2.461795 6.895754 8.800197 5.386885 5.529630 25 C 6.543934 1.321838 1.355916 12.143324 4.074486 26 C 3.740222 8.097394 9.913276 4.831624 6.818442 27 C 2.845233 6.718562 8.807252 4.830755 5.592942 28 C 4.879050 8.992020 10.897904 3.509478 7.925285 29 C 4.229201 7.768353 9.898774 3.507435 6.894574 30 C 5.072261 8.843413 10.889848 2.595855 7.956381 31 C 6.476060 10.004077 12.077607 1.158198 9.286832 32 H 3.328647 4.933502 5.902911 10.942182 2.140923 33 H 3.032412 2.719666 4.204385 9.477988 2.160900 34 H 3.976555 3.302399 3.914361 11.044051 2.200037 35 H 2.755509 5.349752 7.101545 9.280493 2.812938 36 H 4.034675 5.495182 6.786809 11.032521 2.770270 37 H 3.218607 6.415348 7.845758 10.092354 3.495031 38 H 3.796008 2.073338 4.173470 9.744614 1.937517 39 H 5.225834 3.562947 4.898700 11.470125 2.725841 40 H 7.583915 5.756684 5.152830 15.056645 4.716548 41 H 7.535362 5.177960 5.581387 13.935225 4.718463 42 H 6.387540 3.226343 2.155882 13.065887 3.913088 43 H 3.359273 7.340297 8.675261 7.721499 5.772790 44 H 7.282473 2.101823 2.151524 12.405343 4.913348 45 H 4.091925 8.488337 10.144721 5.636300 7.102631 46 H 2.475091 5.949228 8.102243 5.649094 4.810413 47 H 5.843180 9.950335 11.793378 3.490760 8.906120 48 H 4.864912 7.915016 10.110966 3.486471 7.229281 11 12 13 14 15 11 C 0.000000 12 C 2.542744 0.000000 13 C 2.523726 2.529769 0.000000 14 C 1.530985 3.902088 3.067688 0.000000 15 C 1.507557 2.884887 3.862867 2.490283 0.000000 16 C 3.168763 3.067432 1.393839 3.847862 4.492752 17 C 3.554936 3.657618 1.395942 3.598451 4.894737 18 C 3.671727 4.418650 5.883388 4.271332 2.216705 19 C 4.444429 4.374028 2.450045 4.864862 5.829550 20 C 4.729820 4.813257 2.437289 4.660108 6.150850 21 C 4.790714 2.527764 3.421101 5.999622 5.385513 22 C 3.914107 4.502650 6.162797 4.776570 2.434971 23 C 5.061969 5.072992 2.789255 5.176654 6.515860 24 C 4.941876 5.565159 7.024825 5.315903 3.586178 25 C 5.599606 3.474189 3.998737 6.521007 6.185502 26 C 6.159487 6.712700 8.321449 6.569742 4.719851 27 C 5.230322 5.814955 7.033390 5.374394 4.130800 28 C 7.355731 7.851804 9.428721 7.645968 5.971675 29 C 6.593742 7.096892 8.308770 6.641662 5.516176 30 C 7.540249 8.017524 9.421618 7.675247 6.302262 31 C 8.924332 9.355282 10.731078 8.987777 7.722283 32 H 1.094556 2.809083 2.643340 2.158466 2.116359 33 H 2.866258 1.092714 3.454584 4.192872 2.648866 34 H 2.715429 1.089754 2.902745 4.200095 3.015730 35 H 2.161817 4.172058 3.520506 1.090577 2.739302 36 H 2.170339 4.241731 2.700529 1.092229 3.443882 37 H 2.162059 4.696557 4.016359 1.091966 2.722868 38 H 3.226853 2.448540 2.690418 3.765364 3.749115 39 H 3.742988 3.912904 2.134216 3.593961 4.917602 40 H 5.161485 5.046769 3.426447 5.655000 6.478265 41 H 5.611647 5.731585 3.424062 5.358194 7.006643 42 H 4.930311 2.860124 3.745212 6.222638 5.512279 43 H 4.948842 5.361303 7.159017 5.824964 3.494637 44 H 6.461034 4.457275 4.785539 7.250492 7.046866 45 H 6.332419 6.884705 8.585742 6.860205 4.837528 46 H 4.589019 5.204630 6.184225 4.638117 3.733456 47 H 8.291743 8.760640 10.415640 8.612749 6.865774 48 H 7.066815 7.532791 8.561696 6.985259 6.154677 16 17 18 19 20 16 C 0.000000 17 C 2.373475 0.000000 18 C 6.633398 6.776571 0.000000 19 C 1.383950 2.789748 7.992147 0.000000 20 C 2.756369 1.391991 8.115798 2.428379 0.000000 21 C 3.385189 4.173928 6.864961 4.108192 4.788953 22 C 6.648145 7.252796 1.368286 8.004140 8.526101 23 C 2.362275 2.385924 8.621909 1.386663 1.385529 24 C 7.911901 7.758117 1.475112 9.261068 9.129617 25 C 4.515310 4.135346 7.399004 5.102910 4.757897 26 C 9.125090 9.118297 2.507535 10.487973 10.485285 27 C 8.104459 7.532870 2.485459 9.403521 8.906554 28 C 10.322908 10.115413 3.778561 11.677666 11.494290 29 C 9.428898 8.706299 3.764591 10.709988 10.067811 30 C 10.457651 9.930294 4.266017 11.777210 11.304382 31 C 11.812485 11.157432 5.703661 13.116961 12.520659 32 H 2.765312 3.849657 4.314216 3.986682 4.815032 33 H 4.127013 4.464930 3.660922 5.451022 5.716486 34 H 2.952501 4.213670 4.657959 4.240715 5.215533 35 H 4.560466 3.793304 4.074404 5.580328 4.954052 36 H 3.391604 2.975588 5.336733 4.171109 3.823405 37 H 4.579289 4.604232 4.291436 5.541190 5.557898 38 H 3.968489 2.853994 4.918609 5.018540 4.168547 39 H 3.355423 1.083551 6.560914 3.873270 2.147665 40 H 2.153588 3.872456 8.654228 1.082757 3.413863 41 H 3.839498 2.167271 8.881136 3.400997 1.083290 42 H 3.322805 4.687480 7.078928 3.983343 5.196524 43 H 7.562611 8.287297 2.213719 8.909532 9.548601 44 H 5.388327 4.652682 8.146214 5.846290 5.155750 45 H 9.245836 9.507097 2.734734 10.611317 10.848297 46 H 7.338667 6.569690 2.675747 8.593257 7.932814 47 H 11.257517 11.147960 4.654401 12.620866 12.525246 48 H 9.770265 8.792401 4.634768 10.996402 10.119865 21 22 23 24 25 21 C 0.000000 22 C 6.829674 0.000000 23 C 4.736353 8.826421 0.000000 24 C 7.932419 2.535972 9.776458 0.000000 25 C 2.092233 7.713275 5.186045 8.182600 0.000000 26 C 9.017684 3.020701 11.078453 1.401653 9.351751 27 C 8.099614 3.766804 9.727858 1.401314 8.000816 28 C 10.096162 4.402379 12.184186 2.422061 10.229487 29 C 9.282602 4.947641 10.964745 2.422475 9.006081 30 C 10.214354 5.200879 12.131450 2.791029 10.071128 31 C 11.478134 6.614201 13.410228 4.228688 11.192450 32 H 4.757867 4.228672 4.840905 5.697322 5.919990 33 H 3.246002 3.827475 6.099338 4.688145 3.887454 34 H 2.642290 4.422805 5.196547 5.948499 4.134789 35 H 6.323855 4.871195 5.711527 4.868713 6.523764 36 H 5.982392 5.797928 4.321251 6.378907 6.463894 37 H 6.868380 4.676191 5.945014 5.334731 7.539408 38 H 3.786335 5.624607 5.061693 5.624294 3.273113 39 H 4.673472 7.227620 3.371803 7.371752 4.226133 40 H 4.558792 8.517746 2.163333 9.986772 5.800162 41 H 5.626669 9.395770 2.141937 9.797218 5.271120 42 H 1.081172 6.841669 4.870564 8.259843 3.153254 43 H 7.549216 1.080046 9.795536 2.940569 8.500187 44 H 3.136639 8.568425 5.714486 8.803061 1.080525 45 H 9.161345 2.725079 11.319785 2.162368 9.717268 46 H 7.453614 4.032620 8.820054 2.147514 7.235418 47 H 10.970923 5.065556 13.177265 3.406264 11.167700 48 H 9.612376 5.889992 11.119810 3.407143 9.109848 26 27 28 29 30 26 C 0.000000 27 C 2.417418 0.000000 28 C 1.385783 2.791974 0.000000 29 C 2.792204 1.386602 2.429962 0.000000 30 C 2.407299 2.407017 1.400505 1.399436 0.000000 31 C 3.721034 3.721220 2.455177 2.454647 1.437659 32 H 6.803447 6.156164 8.074665 7.535117 8.392484 33 H 5.793122 4.958685 6.889436 6.202047 7.063434 34 H 6.979601 6.416799 8.211900 7.738069 8.544205 35 H 6.186305 4.674122 7.128830 5.857734 6.986173 36 H 7.651642 6.359158 8.711432 7.595338 8.685140 37 H 6.460803 5.546271 7.556751 6.787139 7.697102 38 H 6.965810 5.266585 7.829310 6.357713 7.563280 39 H 8.762541 6.967184 9.651969 8.048962 9.333561 40 H 11.154833 10.236288 12.392740 11.569379 12.580931 41 H 11.177746 9.444209 12.113658 10.527147 11.816618 42 H 9.273675 8.589850 10.431507 9.826950 10.681115 43 H 2.913640 4.303254 4.243664 5.300725 5.273480 44 H 9.979962 8.477804 10.758236 9.375593 10.480459 45 H 1.084360 3.404858 2.133762 3.876441 3.385922 46 H 3.395454 1.083392 3.875293 2.147436 3.393310 47 H 2.148871 3.876029 1.084086 3.410833 2.157868 48 H 3.876390 2.150414 3.410720 1.084213 2.156367 31 32 33 34 35 31 C 0.000000 32 H 9.801825 0.000000 33 H 8.387643 3.341386 0.000000 34 H 9.922838 2.561317 1.782278 0.000000 35 H 8.235287 3.061961 4.269618 4.695089 0.000000 36 H 9.970476 2.502509 4.751215 4.524384 1.777144 37 H 9.010262 2.486570 4.914201 4.825385 1.774685 38 H 8.744122 4.038792 2.555652 3.506649 3.450760 39 H 10.492054 4.305357 4.505159 4.671811 3.466422 40 H 13.947061 4.520719 6.131350 4.708361 6.464787 41 H 12.969330 5.789944 6.568815 6.222002 5.507556 42 H 11.991363 4.662454 3.636662 2.533692 6.705024 43 H 6.614927 5.164530 4.644014 5.185042 5.933628 44 H 11.514738 6.861193 4.776713 5.186583 7.141185 45 H 4.586727 6.821559 6.003338 6.984476 6.638259 46 H 4.599150 5.599585 4.450342 5.918685 3.839477 47 H 2.674915 8.948553 7.786443 9.051889 8.141754 48 H 2.673486 8.073099 6.683408 8.278541 6.089193 36 37 38 39 40 36 H 0.000000 37 H 1.773532 0.000000 38 H 3.963195 4.800223 0.000000 39 H 3.111078 4.649551 2.389699 0.000000 40 H 4.989040 6.208189 5.994699 4.955961 0.000000 41 H 4.481453 6.250280 4.726574 2.500785 4.298333 42 H 6.201699 6.979358 4.594856 5.342702 4.196093 43 H 6.841810 5.652609 6.604039 8.282378 9.356513 44 H 7.151557 8.303379 3.791016 4.585545 6.571568 45 H 7.947664 6.655718 7.486577 9.263612 11.190077 46 H 5.548076 4.963334 4.342306 5.946588 9.478151 47 H 9.689689 8.459529 8.864510 10.711033 13.298442 48 H 7.854129 7.214642 6.448831 8.029543 11.912598 41 42 43 44 45 41 H 0.000000 42 H 6.120627 0.000000 43 H 10.437243 7.491620 0.000000 44 H 5.467596 4.169848 9.359112 0.000000 45 H 11.612079 9.294892 2.265298 10.424309 0.000000 46 H 8.424382 8.013170 4.774373 7.679659 4.296524 47 H 13.165800 11.258616 4.699012 11.707482 2.460585 48 H 10.475083 10.248260 6.320540 9.365127 4.960596 46 47 48 46 H 0.000000 47 H 4.959364 0.000000 48 H 2.483232 4.303783 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2909853 0.0616502 0.0597196 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6530510731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.001891 -0.002590 -0.000160 Rot= 1.000000 -0.000095 0.000126 -0.000008 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1623 870. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88190047 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000261519 0.000054053 -0.000034467 2 9 0.000397004 0.000120826 0.000145659 3 9 0.000252916 0.000019230 0.000096633 4 8 -0.000018104 0.000491460 0.000058981 5 7 0.000248614 0.000243969 -0.000153115 6 7 0.000058567 -0.000026822 0.000357850 7 7 0.000478685 -0.000444027 -0.000000383 8 7 0.000061307 -0.000318832 0.000033339 9 7 -0.000317279 -0.000123879 0.000230991 10 6 0.000050921 -0.000227861 -0.000007598 11 6 0.000053421 0.000188544 -0.000419166 12 6 -0.000468555 0.000253103 -0.000119789 13 6 -0.000004731 -0.000119320 -0.000258020 14 6 0.000045791 0.000089068 0.000005345 15 6 0.000395903 -0.000110472 -0.000078048 16 6 0.000039115 -0.000024184 -0.000194757 17 6 0.000153274 -0.000139315 0.000273133 18 6 -0.000222411 0.000175868 -0.000301834 19 6 0.000033103 0.000024028 -0.000159462 20 6 -0.000077347 -0.000077486 0.000137841 21 6 -0.000014214 0.000714968 -0.000187334 22 6 0.000130889 -0.000122202 0.000081994 23 6 -0.000319840 0.000008741 -0.000174620 24 6 0.000109335 0.000032932 -0.000143369 25 6 -0.000221498 -0.000265018 0.000423413 26 6 -0.000141335 0.000136162 -0.000361859 27 6 -0.000148306 -0.000138215 0.000362334 28 6 -0.000327017 0.000052311 -0.000282782 29 6 0.000198737 -0.000112278 0.000460266 30 6 0.000103227 -0.000034231 0.000109362 31 6 0.000527892 0.000220994 -0.000396552 32 1 -0.000201967 -0.000077897 0.000183393 33 1 0.000061623 -0.000190954 -0.000022115 34 1 -0.000138535 -0.000107159 0.000164562 35 1 -0.000012471 0.000071218 0.000139917 36 1 -0.000161092 0.000059746 -0.000014890 37 1 0.000027939 -0.000042163 0.000004438 38 1 -0.000213927 -0.000199223 0.000028027 39 1 0.000111846 -0.000007877 0.000038577 40 1 0.000025891 0.000021464 -0.000064429 41 1 -0.000016401 0.000006523 0.000086457 42 1 -0.000134074 0.000003477 -0.000050221 43 1 -0.000048666 0.000015269 -0.000096871 44 1 -0.000010184 0.000004080 0.000061202 45 1 -0.000051303 -0.000071138 0.000071144 46 1 -0.000201407 -0.000071014 0.000051329 47 1 0.000071223 0.000045267 -0.000122161 48 1 0.000094960 -0.000001734 0.000037655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714968 RMS 0.000197509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656692 RMS 0.000174819 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.56D-05 DEPred=-9.78D-05 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1988D-01 Trust test= 6.70D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00241 0.00342 0.00487 0.00681 0.00860 Eigenvalues --- 0.01008 0.01098 0.01251 0.01427 0.01500 Eigenvalues --- 0.01577 0.01645 0.01705 0.01730 0.01788 Eigenvalues --- 0.01998 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02183 0.02185 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02326 0.02389 0.02495 Eigenvalues --- 0.02564 0.02567 0.02665 0.03934 0.04578 Eigenvalues --- 0.04814 0.05185 0.05442 0.05645 0.05707 Eigenvalues --- 0.05785 0.06489 0.07278 0.09161 0.12626 Eigenvalues --- 0.13726 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16163 0.16802 Eigenvalues --- 0.17107 0.18107 0.19625 0.21607 0.22040 Eigenvalues --- 0.22276 0.22500 0.23263 0.23631 0.23823 Eigenvalues --- 0.24007 0.24270 0.24653 0.24838 0.24913 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25454 Eigenvalues --- 0.26118 0.27186 0.28131 0.29178 0.29576 Eigenvalues --- 0.29734 0.31745 0.32289 0.32933 0.34346 Eigenvalues --- 0.34453 0.34561 0.34584 0.34810 0.35190 Eigenvalues --- 0.35370 0.35443 0.35467 0.35482 0.35536 Eigenvalues --- 0.35621 0.35697 0.35729 0.35849 0.35996 Eigenvalues --- 0.36068 0.38314 0.39838 0.41892 0.42481 Eigenvalues --- 0.43007 0.43383 0.44949 0.45700 0.46165 Eigenvalues --- 0.46575 0.46735 0.47356 0.47513 0.47676 Eigenvalues --- 0.47871 0.48144 0.48221 0.49511 0.51907 Eigenvalues --- 0.52743 0.53408 0.54996 0.56791 0.59589 Eigenvalues --- 0.61496 0.65198 1.29554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.04310680D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34483 0.40394 0.24131 0.00992 Iteration 1 RMS(Cart)= 0.02109314 RMS(Int)= 0.00011749 Iteration 2 RMS(Cart)= 0.00025949 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29726 -0.00010 0.00098 -0.00167 -0.00069 3.29657 R2 3.24071 0.00019 0.00064 -0.00066 -0.00002 3.24069 R3 2.55352 0.00024 0.00057 -0.00065 -0.00007 2.55345 R4 2.53350 -0.00027 -0.00086 0.00108 0.00022 2.53372 R5 2.65975 -0.00009 -0.00010 -0.00007 -0.00017 2.65958 R6 1.83935 -0.00015 -0.00004 -0.00005 -0.00009 1.83926 R7 2.54959 -0.00042 0.00055 -0.00126 -0.00071 2.54887 R8 2.74191 -0.00030 -0.00070 0.00078 0.00007 2.74198 R9 2.53472 0.00016 0.00025 -0.00018 0.00007 2.53479 R10 2.45020 -0.00036 -0.00064 0.00068 0.00004 2.45024 R11 2.61002 -0.00047 0.00019 -0.00083 -0.00065 2.60938 R12 2.49791 0.00013 -0.00016 0.00040 0.00024 2.49815 R13 2.50052 -0.00056 -0.00029 -0.00009 -0.00038 2.50014 R14 2.56231 -0.00022 0.00010 -0.00044 -0.00034 2.56197 R15 2.18868 -0.00040 -0.00008 -0.00004 -0.00012 2.18856 R16 2.94025 -0.00033 0.00153 -0.00311 -0.00158 2.93867 R17 2.92464 0.00001 0.00032 -0.00036 -0.00004 2.92460 R18 2.89585 -0.00053 -0.00040 -0.00011 -0.00051 2.89534 R19 2.89314 -0.00023 0.00024 -0.00079 -0.00055 2.89259 R20 2.84887 -0.00005 0.00022 -0.00047 -0.00025 2.84862 R21 2.06841 0.00028 0.00013 0.00028 0.00041 2.06882 R22 2.06493 0.00000 0.00005 -0.00007 -0.00002 2.06491 R23 2.05934 0.00022 0.00014 -0.00004 0.00011 2.05945 R24 2.63397 -0.00050 -0.00065 0.00061 -0.00004 2.63394 R25 2.63795 -0.00044 0.00018 -0.00079 -0.00061 2.63734 R26 2.06089 -0.00008 -0.00020 0.00020 0.00000 2.06090 R27 2.06401 0.00014 0.00006 0.00010 0.00016 2.06418 R28 2.06352 0.00005 -0.00003 0.00013 0.00010 2.06361 R29 2.61529 0.00000 -0.00023 0.00037 0.00014 2.61543 R30 2.63048 0.00011 -0.00020 0.00041 0.00021 2.63069 R31 2.04761 0.00005 0.00001 0.00007 0.00008 2.04770 R32 2.58569 0.00007 -0.00024 0.00047 0.00023 2.58591 R33 2.78756 -0.00010 0.00022 -0.00050 -0.00029 2.78727 R34 2.62041 -0.00005 0.00034 -0.00060 -0.00026 2.62016 R35 2.04611 -0.00007 0.00004 -0.00016 -0.00012 2.04599 R36 2.61827 -0.00008 0.00032 -0.00061 -0.00029 2.61798 R37 2.04712 -0.00008 0.00009 -0.00026 -0.00016 2.04696 R38 2.04312 -0.00000 0.00012 -0.00020 -0.00008 2.04304 R39 2.04099 -0.00010 0.00006 -0.00025 -0.00019 2.04080 R40 2.64874 -0.00029 -0.00018 -0.00006 -0.00024 2.64850 R41 2.64810 -0.00053 0.00045 -0.00133 -0.00089 2.64721 R42 2.04190 -0.00004 0.00013 -0.00027 -0.00014 2.04175 R43 2.61875 0.00008 -0.00021 0.00042 0.00021 2.61896 R44 2.04914 0.00009 0.00014 -0.00009 0.00006 2.04920 R45 2.62030 0.00022 -0.00027 0.00068 0.00041 2.62070 R46 2.04731 0.00014 -0.00008 0.00034 0.00026 2.04757 R47 2.64657 -0.00036 0.00020 -0.00074 -0.00054 2.64603 R48 2.04863 -0.00001 0.00009 -0.00015 -0.00006 2.04856 R49 2.64455 -0.00024 0.00001 -0.00029 -0.00028 2.64427 R50 2.04887 -0.00003 0.00015 -0.00028 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Maximum Force 0.000657 0.000002 NO RMS Force 0.000175 0.000001 NO Maximum Displacement 0.165643 0.000006 NO RMS Displacement 0.021127 0.000004 NO Predicted change in Energy=-3.037882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755692 -1.562050 2.609577 2 9 0 -3.555098 -0.943724 1.743806 3 9 0 -6.949163 -0.984988 -1.476259 4 8 0 -0.790858 0.295783 -1.225474 5 7 0 -2.188616 2.005131 0.775481 6 7 0 1.565846 -1.037747 0.236657 7 7 0 -1.966459 2.737459 -0.335203 8 7 0 -3.800218 3.483169 0.744913 9 7 0 8.691608 0.800649 -1.721382 10 6 0 -1.510761 -0.188151 -0.117189 11 6 0 -0.870037 -1.545666 0.288883 12 6 0 -1.385498 0.826945 1.044299 13 6 0 -2.982166 -0.404460 -0.485499 14 6 0 -0.784903 -2.497792 -0.906620 15 6 0 0.496118 -1.355382 0.896950 16 6 0 -3.937673 -0.776111 0.458755 17 6 0 -3.431162 -0.236483 -1.796202 18 6 0 2.665471 -0.934581 1.065422 19 6 0 -5.274453 -0.977496 0.162136 20 6 0 -4.764405 -0.428743 -2.147549 21 6 0 -3.290237 2.451304 1.397249 22 6 0 2.412754 -1.180228 2.387666 23 6 0 -5.660671 -0.796190 -1.157115 24 6 0 3.969688 -0.570738 0.480490 25 6 0 -2.956628 3.612922 -0.308434 26 6 0 5.154233 -0.668630 1.223150 27 6 0 4.029652 -0.118317 -0.843930 28 6 0 6.371363 -0.314420 0.662947 29 6 0 5.242070 0.236954 -1.415843 30 6 0 6.416076 0.140369 -0.660603 31 6 0 7.676400 0.506268 -1.248130 32 1 0 -1.520644 -1.979116 1.055278 33 1 0 -0.338723 1.127964 1.131787 34 1 0 -1.723359 0.406105 1.991100 35 1 0 -0.128145 -2.079007 -1.669936 36 1 0 -1.775002 -2.659317 -1.338786 37 1 0 -0.383148 -3.461516 -0.586727 38 1 0 -1.030724 1.231681 -1.343197 39 1 0 -2.709145 0.044032 -2.553948 40 1 0 -5.981915 -1.262150 0.930702 41 1 0 -5.109270 -0.299399 -3.166209 42 1 0 -3.666601 2.004341 2.306871 43 1 0 3.091466 -1.150649 3.227165 44 1 0 -3.066800 4.368898 -1.072458 45 1 0 5.132135 -1.035226 2.243454 46 1 0 3.112971 -0.046537 -1.417146 47 1 0 7.285552 -0.393505 1.240160 48 1 0 5.284986 0.589157 -2.440281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440135 0.000000 3 F 8.740242 4.678695 0.000000 4 O 4.533319 4.241937 6.295076 0.000000 5 N 4.975705 3.391264 6.055902 2.979835 0.000000 6 N 2.561639 5.338952 8.685749 3.077366 4.862656 7 N 5.879423 4.516322 6.323445 2.852438 1.348806 8 N 7.048937 4.544804 5.900329 4.806048 2.186959 9 N 9.344427 12.846485 15.744278 9.508836 11.227839 10 C 3.802586 2.865922 5.661999 1.407390 2.463095 11 C 2.833528 3.112666 6.354987 2.385473 3.818846 12 C 3.569606 2.886476 6.371081 2.405743 1.450994 13 C 4.989098 2.364076 4.129852 2.416555 2.833006 14 C 3.951289 4.136891 6.372689 2.811720 5.007613 15 C 1.744472 4.159204 7.823139 2.981164 4.302975 16 C 5.222203 1.351226 3.585663 3.726664 3.300730 17 C 6.220753 3.612091 3.610949 2.753224 3.630745 18 C 2.534835 6.257457 9.945042 4.325299 5.682265 19 C 6.534089 2.336450 2.342871 4.863058 4.335280 20 C 7.374694 4.107343 2.352276 4.142975 4.593750 21 C 5.826344 3.422932 5.783848 4.215666 1.341355 22 C 1.714902 6.007142 10.129833 5.049408 5.823938 23 C 7.479587 3.587554 1.340787 4.991208 4.861840 24 C 3.980639 7.639208 11.100530 5.130689 6.681829 25 C 7.005458 5.033177 6.200397 4.066317 2.085595 26 C 4.697610 8.729216 12.404800 6.501535 7.827313 27 C 4.972916 8.056433 11.031108 4.853285 6.767450 28 C 6.073031 10.004944 13.507859 7.432085 8.869398 29 C 6.290311 9.421654 12.252467 6.036218 7.946285 30 C 6.755165 10.314105 13.437311 7.230708 8.920785 31 C 8.188776 11.713271 14.703162 8.469904 10.181362 32 H 2.787740 2.384348 6.071720 3.302966 4.049531 33 H 3.258494 3.874471 7.413796 2.540399 2.078095 34 H 3.225188 2.288769 6.423920 3.350833 2.061814 35 H 4.400301 4.968552 6.910910 2.505267 5.187079 36 H 4.816428 3.951503 5.440057 3.116728 5.137925 37 H 3.888610 4.672465 7.073684 3.832952 5.916042 38 H 5.159519 4.542515 6.321333 0.973293 2.535298 39 H 6.422351 4.490210 4.494224 2.346923 3.898969 40 H 6.950102 2.579142 2.608801 5.832952 5.008826 41 H 8.327771 5.190264 2.590593 4.771726 5.420147 42 H 5.689240 3.003425 5.832956 4.864826 2.128285 43 H 2.450817 6.813222 11.088907 6.081990 6.621855 44 H 7.958955 6.032722 6.625700 4.668361 3.126257 45 H 4.423217 8.702072 12.641066 6.991917 8.061769 46 H 4.905920 7.433688 10.105975 3.923494 6.092929 47 H 6.773468 10.866282 14.503650 8.472477 9.784132 48 H 7.116408 9.899667 12.372618 6.203040 8.258379 6 7 8 9 10 6 N 0.000000 7 N 5.201575 0.000000 8 N 7.035029 2.255084 0.000000 9 N 7.615123 10.920948 13.012464 0.000000 10 C 3.211312 2.968903 4.411737 10.374945 0.000000 11 C 2.488821 4.465063 5.838073 10.048453 1.555078 12 C 3.583266 2.427057 3.602225 10.449772 1.547632 13 C 4.648330 3.305436 4.158940 11.800707 1.532148 14 C 2.994133 5.397263 6.898665 10.067164 2.546471 15 C 1.296610 4.932933 6.472494 8.869622 2.533469 16 C 5.514208 4.106242 4.271094 12.912702 2.562676 17 C 5.453863 3.622735 4.519875 12.167284 2.551345 18 C 1.380823 6.074570 7.837370 6.862334 4.404161 19 C 6.840970 4.999107 4.733976 14.204235 3.855706 20 C 6.791715 4.597602 4.959742 13.518776 3.842714 21 C 6.091140 2.199014 1.323015 12.490601 3.525164 22 C 2.316117 6.476094 7.940209 7.760938 4.759463 23 C 7.363660 5.177781 5.039038 14.451857 4.321216 24 C 2.460897 6.844514 8.767869 5.387529 5.526202 25 C 6.509886 1.321963 1.355736 12.065931 4.071273 26 C 3.739778 8.045754 9.881717 4.831364 6.815387 27 C 2.843125 6.660902 8.763674 4.832003 5.588310 28 C 4.878311 8.934738 10.857691 3.508838 7.921643 29 C 4.227321 7.706050 9.847322 3.508620 6.889698 30 C 5.071269 8.781666 10.840777 2.596010 7.952230 31 C 6.475141 9.939637 12.022767 1.158134 9.282520 32 H 3.329074 4.937436 5.927001 10.941984 2.140638 33 H 3.019759 2.718834 4.204594 9.476000 2.160040 34 H 3.997705 3.302423 3.915948 11.063893 2.200733 35 H 2.754800 5.325341 7.088964 9.278098 2.810335 36 H 4.033952 5.492634 6.795103 11.030306 2.769257 37 H 3.217327 6.402923 7.853552 10.089830 3.493836 38 H 3.793206 2.039368 4.135154 9.739227 1.936351 39 H 5.218550 3.567768 4.888823 11.456125 2.725404 40 H 7.582925 5.807175 5.226124 15.053271 4.716224 41 H 7.528733 5.207145 5.596276 13.919836 4.717856 42 H 6.396764 3.226221 2.155110 13.053774 3.915449 43 H 3.359078 7.306877 8.667707 7.723812 5.769887 44 H 7.239268 2.101402 2.150641 12.305025 4.909226 45 H 4.092147 8.442314 10.121682 5.635620 7.100580 46 H 2.472076 5.892524 8.057636 5.650793 4.805085 47 H 5.842697 9.893655 11.754495 3.489087 8.902790 48 H 4.862594 7.850478 10.052944 3.488067 7.223790 11 12 13 14 15 11 C 0.000000 12 C 2.542761 0.000000 13 C 2.522521 2.531006 0.000000 14 C 1.530693 3.901369 3.063878 0.000000 15 C 1.507425 2.885263 3.861849 2.489775 0.000000 16 C 3.167248 3.070219 1.393819 3.842967 4.492891 17 C 3.552591 3.658424 1.395620 3.592710 4.891680 18 C 3.671002 4.417439 5.880663 4.270557 2.216202 19 C 4.442721 4.377007 2.449976 4.858972 5.829429 20 C 4.727560 4.814734 2.437083 4.653742 6.148230 21 C 4.802250 2.528071 3.434390 6.006502 5.392368 22 C 3.913458 4.501122 6.161336 4.776327 2.434422 23 C 5.059921 5.075223 2.789069 5.170233 6.514440 24 C 4.940661 5.563220 7.020617 5.314484 3.585359 25 C 5.596577 3.472751 4.021363 6.512683 6.169153 26 C 6.159048 6.710947 8.318068 6.569253 4.719753 27 C 5.227575 5.812296 7.026802 5.370826 4.128784 28 C 7.354846 7.849652 9.424200 7.644788 5.971337 29 C 6.591030 7.094015 8.301507 6.637963 5.514400 30 C 7.538679 8.015151 9.415650 7.672973 6.301520 31 C 8.922692 9.352864 10.724555 8.985246 7.721630 32 H 1.094774 2.809336 2.643782 2.158560 2.116941 33 H 2.853257 1.092705 3.457127 4.183334 2.630421 34 H 2.726740 1.089812 2.893987 4.208337 3.037446 35 H 2.161441 4.170440 3.514603 1.090579 2.739022 36 H 2.169905 4.240853 2.696242 1.092316 3.443363 37 H 2.161998 4.696366 4.013818 1.092017 2.722169 38 H 3.225393 2.447410 2.687142 3.762977 3.747319 39 H 3.740474 3.913103 2.134049 3.588491 4.913325 40 H 5.159808 5.050176 3.426332 5.649027 6.478792 41 H 5.609094 5.732670 3.423713 5.351526 7.003194 42 H 4.949303 2.860731 3.750748 6.236980 5.532074 43 H 4.948034 5.359010 7.157491 5.824878 3.493945 44 H 6.454540 4.455656 4.810056 7.237817 7.024267 45 H 6.333006 6.883691 8.584110 6.861006 4.838205 46 H 4.585005 5.201722 6.176308 4.632786 3.730421 47 H 8.291322 8.758708 10.411727 8.612138 6.865815 48 H 7.063293 7.529555 8.553026 6.980324 6.152366 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.632847 6.770906 0.000000 19 C 1.384024 2.789608 7.991256 0.000000 20 C 2.756260 1.392101 8.110618 2.428153 0.000000 21 C 3.422886 4.176385 6.858919 4.149613 4.799317 22 C 6.649205 7.248915 1.368407 8.005451 8.523176 23 C 2.362237 2.385878 8.618785 1.386528 1.385376 24 C 7.910057 7.750332 1.474961 9.258561 9.122014 25 C 4.562306 4.154101 7.360384 5.163883 4.794315 26 C 9.124615 9.111106 2.507896 10.487070 10.478480 27 C 8.099873 7.522270 2.484532 9.397699 8.895574 28 C 10.321388 10.106581 3.778918 11.675423 11.485525 29 C 9.423805 8.694468 3.764045 10.703372 10.055253 30 C 10.454330 9.919663 4.266347 11.772638 11.293275 31 C 11.808668 11.145852 5.704207 13.111637 12.508271 32 H 2.764976 3.849388 4.314477 3.986481 4.814950 33 H 4.126852 4.471914 3.644678 5.452946 5.723988 34 H 2.940902 4.203947 4.681469 4.227261 5.203206 35 H 4.554269 3.784278 4.073841 5.572639 4.944330 36 H 3.384489 2.970222 5.335984 4.162625 3.816555 37 H 4.575924 4.599354 4.290580 5.536788 5.552413 38 H 3.965931 2.850057 4.914875 5.015549 4.164657 39 H 3.355338 1.083594 6.553169 3.873170 2.147736 40 H 2.153578 3.872252 8.654637 1.082692 3.413579 41 H 3.839304 2.167238 8.874500 3.400733 1.083203 42 H 3.349616 4.681019 7.090388 4.009542 5.192969 43 H 7.563938 8.283393 2.213885 8.911397 9.545858 44 H 5.438212 4.676120 8.096688 5.914549 5.201447 45 H 9.247362 9.501941 2.735383 10.612837 10.843904 46 H 7.332316 6.557854 2.674327 8.585436 7.920393 47 H 11.256897 11.139664 4.654937 12.619703 12.517159 48 H 9.763493 8.778824 4.633961 10.987663 10.105052 21 22 23 24 25 21 C 0.000000 22 C 6.833231 0.000000 23 C 4.763397 8.825709 0.000000 24 C 7.917051 2.536306 9.771202 0.000000 25 C 2.090457 7.685929 5.241409 8.130146 0.000000 26 C 9.004074 3.022174 11.074478 1.401525 9.298575 27 C 8.075061 3.766328 9.719051 1.400845 7.938326 28 C 10.076454 4.403960 12.178446 2.422195 10.167547 29 C 9.252951 4.947739 10.954638 2.422272 8.935444 30 C 10.187624 5.202164 12.123180 2.791519 10.001511 31 C 11.447634 6.615834 13.400826 4.229395 11.117357 32 H 4.782993 4.229078 4.840849 5.697162 5.932340 33 H 3.245479 3.804683 6.104471 4.676771 3.886216 34 H 2.643974 4.447600 5.182586 5.970507 4.134306 35 H 6.319032 4.871150 5.702407 4.867385 6.500158 36 H 5.991683 5.797538 4.313081 6.377569 6.465202 37 H 6.881044 4.676362 5.939827 5.333173 7.533121 38 H 3.755386 5.620870 5.057993 5.619490 3.232669 39 H 4.663110 7.221649 3.371738 7.361560 4.223808 40 H 4.610048 8.520559 2.163168 9.985748 5.869765 41 H 5.630311 9.391604 2.141799 9.787723 5.301603 42 H 1.081128 6.863422 4.880419 8.263148 3.151415 43 H 7.553065 1.079946 9.795277 2.941393 8.471807 44 H 3.134733 8.531751 5.780439 8.736351 1.080449 45 H 9.154687 2.727060 11.318378 2.162193 9.671892 46 H 7.427052 4.031396 8.809449 2.147038 7.173626 47 H 10.952849 5.067530 13.172462 3.406385 11.106387 48 H 9.577509 5.889781 11.107345 3.406797 9.033943 26 27 28 29 30 26 C 0.000000 27 C 2.416681 0.000000 28 C 1.385892 2.791548 0.000000 29 C 2.791430 1.386817 2.429132 0.000000 30 C 2.407333 2.407394 1.400220 1.399288 0.000000 31 C 3.721416 3.721862 2.455375 2.454917 1.437876 32 H 6.804376 6.154295 8.075203 7.533373 8.392138 33 H 5.780022 4.953723 6.879356 6.199159 7.057997 34 H 7.003290 6.435026 8.234541 7.755842 8.564610 35 H 6.185679 4.670532 7.127391 5.853841 6.983639 36 H 7.651186 6.355751 8.710266 7.591682 8.682853 37 H 6.460530 5.542196 7.555746 6.783008 7.694704 38 H 6.960676 5.261100 7.823421 6.351591 7.557230 39 H 8.752546 6.954273 9.640151 8.034571 9.320070 40 H 11.155787 10.231772 12.392472 11.564231 12.578136 41 H 11.168809 9.431101 12.102379 10.511979 11.802756 42 H 9.280428 8.582863 10.432634 9.815635 10.674300 43 H 2.916063 4.303453 4.246435 5.301704 5.275841 44 H 9.911200 8.399224 10.678203 9.285914 10.391103 45 H 1.084390 3.404134 2.133834 3.875691 3.385864 46 H 3.394836 1.083528 3.875005 2.147890 3.393788 47 H 2.149070 3.875569 1.084053 3.409933 2.157292 48 H 3.875546 2.150516 3.409793 1.084141 2.155929 31 32 33 34 35 31 C 0.000000 32 H 9.801451 0.000000 33 H 8.384075 3.325167 0.000000 34 H 9.942742 2.570241 1.782335 0.000000 35 H 8.232405 3.061996 4.263643 4.703581 0.000000 36 H 9.967856 2.501782 4.744483 4.526326 1.777233 37 H 9.007612 2.487486 4.900876 4.837339 1.774739 38 H 8.737807 4.037564 2.571997 3.504120 3.447036 39 H 10.477518 4.304901 4.514250 4.664798 3.456925 40 H 13.943608 4.520233 6.131778 4.694979 6.457337 41 H 12.953821 5.789701 6.577860 6.209667 5.497039 42 H 11.981066 4.694630 3.636432 2.535796 6.708905 43 H 6.617799 5.164785 4.620485 5.209019 5.933746 44 H 11.417843 6.871328 4.775432 5.185938 7.111129 45 H 4.587009 6.823647 5.987110 7.009916 6.638874 46 H 4.599896 5.596260 4.448674 5.933896 3.834015 47 H 2.674685 8.949716 7.775357 9.075448 8.140790 48 H 2.673380 8.070412 6.684017 8.293826 6.083956 36 37 38 39 40 36 H 0.000000 37 H 1.773802 0.000000 38 H 3.961544 4.797676 0.000000 39 H 3.107625 4.644252 2.386111 0.000000 40 H 4.980037 6.203709 5.992004 4.955797 0.000000 41 H 4.475045 6.244112 4.722511 2.500681 4.298031 42 H 6.214392 7.002112 4.568135 5.327955 4.233732 43 H 6.841527 5.653213 6.599709 8.276208 9.360151 44 H 7.150908 8.291761 3.749805 4.585543 6.649756 45 H 7.948500 6.656963 7.482230 9.255568 11.193611 46 H 5.543017 4.957270 4.336994 5.932753 9.471381 47 H 9.689092 8.459265 8.858634 10.699563 13.299473 48 H 7.849159 7.209116 6.442408 8.013502 11.905206 41 42 43 44 45 41 H 0.000000 42 H 6.110901 0.000000 43 H 10.433212 7.514811 0.000000 44 H 5.508945 4.167824 9.320751 0.000000 45 H 11.605700 9.309176 2.268334 10.364476 0.000000 46 H 8.410018 8.002313 4.773798 7.602923 4.295873 47 H 13.155095 11.262202 4.702319 11.627548 2.460815 48 H 10.457392 10.230792 6.321265 9.268749 4.959774 46 47 48 46 H 0.000000 47 H 4.959041 0.000000 48 H 2.483659 4.302735 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889555 0.0618625 0.0598174 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4458478873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.001278 -0.001412 -0.000529 Rot= 1.000000 0.000031 -0.000051 -0.000132 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3613 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3365 2959. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88191136 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000171085 -0.000022341 0.000007584 2 9 0.000251662 0.000043222 0.000102704 3 9 0.000332918 0.000068307 0.000110931 4 8 -0.000041211 -0.000155295 0.000040624 5 7 -0.000027377 -0.000700753 0.000272802 6 7 -0.000151845 -0.000204696 0.000370350 7 7 -0.000493128 0.000502778 0.000300203 8 7 0.000707998 -0.000444802 -0.000279176 9 7 -0.000237093 -0.000050313 0.000103985 10 6 0.000188345 0.000066320 -0.000305032 11 6 0.000049294 -0.000061023 -0.000021650 12 6 -0.000124184 0.000120676 -0.000054469 13 6 0.000013978 0.000049575 0.000107181 14 6 -0.000012417 -0.000084655 -0.000114016 15 6 0.000227533 -0.000084561 -0.000170452 16 6 -0.000041658 0.000115832 -0.000055518 17 6 -0.000048261 0.000028884 -0.000015199 18 6 -0.000084722 0.000190518 -0.000015071 19 6 0.000167137 0.000026161 -0.000006420 20 6 0.000078383 -0.000046520 0.000096407 21 6 -0.000074289 0.000140788 0.000188689 22 6 0.000179188 -0.000036234 0.000007674 23 6 -0.000490895 -0.000089559 -0.000232135 24 6 0.000172654 -0.000057646 0.000026232 25 6 -0.000383157 0.000582609 -0.000420860 26 6 0.000009975 0.000106629 -0.000216871 27 6 -0.000029287 0.000044768 -0.000103526 28 6 -0.000297088 -0.000034199 -0.000020124 29 6 0.000005881 -0.000115382 0.000349739 30 6 0.000068479 0.000056774 -0.000128755 31 6 0.000348362 0.000073155 -0.000126578 32 1 -0.000048410 -0.000071036 0.000114848 33 1 0.000010971 -0.000048593 -0.000052315 34 1 -0.000140264 -0.000091455 0.000064263 35 1 -0.000021409 0.000052584 0.000147588 36 1 -0.000075813 0.000012880 -0.000016775 37 1 -0.000008600 -0.000017692 -0.000001849 38 1 0.000160911 0.000189108 -0.000127594 39 1 0.000080250 -0.000004722 0.000056309 40 1 -0.000006662 0.000006163 -0.000033154 41 1 -0.000040574 0.000001255 0.000029244 42 1 -0.000020577 -0.000054474 0.000047204 43 1 0.000043115 0.000001861 -0.000065115 44 1 -0.000012484 0.000050701 -0.000030710 45 1 -0.000047184 -0.000053627 0.000074813 46 1 -0.000087298 -0.000045202 0.000065091 47 1 0.000062313 0.000024121 -0.000051643 48 1 0.000057623 0.000019109 -0.000019459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707998 RMS 0.000179886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695020 RMS 0.000151363 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.09D-05 DEPred=-3.04D-05 R= 3.59D-01 Trust test= 3.59D-01 RLast= 7.49D-02 DXMaxT set to 3.20D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00262 0.00363 0.00623 0.00678 0.00898 Eigenvalues --- 0.01000 0.01098 0.01251 0.01471 0.01526 Eigenvalues --- 0.01580 0.01662 0.01718 0.01734 0.01787 Eigenvalues --- 0.02001 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02165 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02273 0.02286 0.02324 0.02396 0.02494 Eigenvalues --- 0.02560 0.02566 0.02672 0.03944 0.04748 Eigenvalues --- 0.04991 0.05441 0.05631 0.05646 0.05710 Eigenvalues --- 0.05887 0.06603 0.07268 0.09192 0.12658 Eigenvalues --- 0.14439 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16030 0.16137 0.16850 Eigenvalues --- 0.17042 0.18171 0.20001 0.21734 0.22044 Eigenvalues --- 0.22304 0.22572 0.23106 0.23588 0.23817 Eigenvalues --- 0.23967 0.24138 0.24738 0.24847 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25099 0.25324 Eigenvalues --- 0.26546 0.27992 0.28789 0.29194 0.29530 Eigenvalues --- 0.29955 0.31728 0.32861 0.33977 0.34321 Eigenvalues --- 0.34457 0.34567 0.34588 0.34890 0.35156 Eigenvalues --- 0.35373 0.35454 0.35481 0.35508 0.35546 Eigenvalues --- 0.35612 0.35695 0.35829 0.35952 0.36044 Eigenvalues --- 0.36851 0.38512 0.39764 0.41877 0.42500 Eigenvalues --- 0.42995 0.43564 0.44888 0.45784 0.45914 Eigenvalues --- 0.46559 0.46840 0.47369 0.47512 0.47641 Eigenvalues --- 0.47909 0.48168 0.48222 0.49277 0.52598 Eigenvalues --- 0.53020 0.53446 0.54766 0.56856 0.59704 Eigenvalues --- 0.61839 0.65458 1.29582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.88895109D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35270 0.43181 0.20009 0.05441 -0.03900 Iteration 1 RMS(Cart)= 0.01358980 RMS(Int)= 0.00002418 Iteration 2 RMS(Cart)= 0.00006224 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00004 0.00049 -0.00034 0.00015 3.29672 R2 3.24069 0.00023 -0.00003 0.00057 0.00054 3.24124 R3 2.55345 0.00016 -0.00001 0.00033 0.00032 2.55377 R4 2.53372 -0.00036 -0.00008 -0.00043 -0.00051 2.53321 R5 2.65958 0.00014 0.00040 -0.00050 -0.00009 2.65949 R6 1.83926 0.00016 0.00005 0.00003 0.00008 1.83934 R7 2.54887 0.00052 0.00074 -0.00051 0.00023 2.54911 R8 2.74198 0.00023 -0.00010 0.00014 0.00004 2.74202 R9 2.53479 -0.00005 -0.00022 0.00038 0.00016 2.53495 R10 2.45024 -0.00034 0.00007 -0.00054 -0.00047 2.44977 R11 2.60938 -0.00012 0.00065 -0.00101 -0.00036 2.60902 R12 2.49815 0.00003 -0.00027 0.00037 0.00010 2.49825 R13 2.50014 0.00002 0.00055 -0.00091 -0.00036 2.49977 R14 2.56197 -0.00033 0.00043 -0.00085 -0.00043 2.56154 R15 2.18856 -0.00026 0.00013 -0.00030 -0.00017 2.18838 R16 2.93867 0.00035 0.00154 -0.00121 0.00032 2.93899 R17 2.92460 -0.00000 0.00011 -0.00002 0.00008 2.92468 R18 2.89534 -0.00035 0.00024 -0.00099 -0.00075 2.89459 R19 2.89259 -0.00000 0.00049 -0.00065 -0.00016 2.89243 R20 2.84862 0.00008 0.00034 -0.00031 0.00003 2.84865 R21 2.06882 0.00014 -0.00038 0.00079 0.00041 2.06923 R22 2.06491 -0.00001 -0.00001 0.00002 0.00001 2.06493 R23 2.05945 0.00013 -0.00004 0.00025 0.00021 2.05966 R24 2.63394 -0.00029 -0.00011 -0.00032 -0.00043 2.63350 R25 2.63734 -0.00011 0.00054 -0.00084 -0.00030 2.63704 R26 2.06090 -0.00010 -0.00004 -0.00012 -0.00017 2.06073 R27 2.06418 0.00007 -0.00012 0.00029 0.00017 2.06435 R28 2.06361 0.00001 -0.00009 0.00014 0.00005 2.06366 R29 2.61543 -0.00006 -0.00013 0.00006 -0.00007 2.61535 R30 2.63069 0.00003 -0.00015 0.00018 0.00003 2.63072 R31 2.04770 0.00001 -0.00008 0.00014 0.00006 2.04776 R32 2.58591 -0.00006 -0.00021 0.00018 -0.00002 2.58589 R33 2.78727 0.00003 0.00030 -0.00033 -0.00004 2.78724 R34 2.62016 0.00009 0.00026 -0.00019 0.00007 2.62023 R35 2.04599 -0.00002 0.00012 -0.00019 -0.00007 2.04592 R36 2.61798 0.00002 0.00029 -0.00030 -0.00001 2.61798 R37 2.04696 -0.00001 0.00015 -0.00021 -0.00006 2.04690 R38 2.04304 0.00006 0.00009 -0.00002 0.00007 2.04311 R39 2.04080 -0.00002 0.00019 -0.00029 -0.00010 2.04070 R40 2.64850 -0.00017 0.00027 -0.00061 -0.00034 2.64816 R41 2.64721 -0.00008 0.00087 -0.00121 -0.00034 2.64688 R42 2.04175 0.00006 0.00017 -0.00014 0.00003 2.04179 R43 2.61896 -0.00007 -0.00020 0.00016 -0.00004 2.61892 R44 2.04920 0.00009 -0.00006 0.00025 0.00018 2.04938 R45 2.62070 0.00002 -0.00038 0.00049 0.00011 2.62081 R46 2.04757 0.00004 -0.00026 0.00040 0.00014 2.04771 R47 2.64603 -0.00006 0.00054 -0.00079 -0.00025 2.64578 R48 2.04856 0.00002 0.00006 -0.00002 0.00003 2.04860 R49 2.64427 -0.00011 0.00027 -0.00050 -0.00022 2.64405 R50 2.04873 0.00003 0.00013 -0.00011 0.00002 2.04875 R51 2.71719 0.00011 -0.00041 0.00069 0.00028 2.71748 A1 1.56116 -0.00002 0.00032 -0.00047 -0.00014 1.56101 A2 1.87531 0.00039 0.00136 -0.00065 0.00071 1.87602 A3 2.09700 0.00070 0.00055 0.00017 0.00073 2.09773 A4 1.91386 -0.00044 -0.00013 -0.00048 -0.00061 1.91325 A5 2.26371 -0.00025 -0.00022 0.00019 -0.00004 2.26368 A6 1.94944 0.00023 0.00029 0.00013 0.00042 1.94987 A7 1.79212 0.00052 0.00152 -0.00084 0.00068 1.79280 A8 1.79044 0.00060 0.00203 -0.00135 0.00069 1.79113 A9 1.87030 -0.00009 0.00122 -0.00044 0.00078 1.87108 A10 1.90081 0.00020 0.00140 -0.00042 0.00098 1.90179 A11 1.92888 0.00019 0.00011 0.00049 0.00060 1.92948 A12 1.92117 0.00019 -0.00074 0.00110 0.00036 1.92154 A13 1.91263 -0.00006 -0.00010 -0.00143 -0.00153 1.91109 A14 1.92916 -0.00042 -0.00180 0.00069 -0.00111 1.92805 A15 1.94118 -0.00016 0.00061 -0.00130 -0.00069 1.94049 A16 1.94824 0.00022 0.00065 0.00003 0.00068 1.94892 A17 1.85831 -0.00001 -0.00046 0.00030 -0.00016 1.85816 A18 1.92108 -0.00002 0.00036 -0.00038 -0.00002 1.92106 A19 1.91084 0.00004 -0.00059 0.00062 0.00003 1.91088 A20 1.88198 -0.00007 -0.00068 0.00085 0.00017 1.88214 A21 1.92703 0.00038 0.00008 0.00070 0.00078 1.92780 A22 1.89798 0.00010 0.00037 0.00065 0.00102 1.89900 A23 1.87855 -0.00030 -0.00064 -0.00026 -0.00089 1.87766 A24 1.89475 -0.00011 0.00096 -0.00129 -0.00033 1.89442 A25 1.95372 -0.00017 -0.00069 -0.00005 -0.00074 1.95298 A26 1.91114 0.00010 -0.00007 0.00029 0.00022 1.91136 A27 2.13311 -0.00050 -0.00053 -0.00027 -0.00080 2.13231 A28 2.11499 0.00034 0.00053 -0.00005 0.00048 2.11548 A29 2.03508 0.00016 -0.00001 0.00032 0.00031 2.03539 A30 1.91908 -0.00018 0.00028 -0.00128 -0.00100 1.91808 A31 1.92898 -0.00001 0.00024 -0.00034 -0.00010 1.92888 A32 1.91837 0.00004 -0.00022 0.00051 0.00029 1.91866 A33 1.90257 0.00009 -0.00007 0.00040 0.00034 1.90291 A34 1.89903 0.00006 0.00000 0.00021 0.00021 1.89923 A35 1.89533 0.00001 -0.00025 0.00053 0.00029 1.89562 A36 1.98910 -0.00008 -0.00051 0.00043 -0.00009 1.98901 A37 2.11287 0.00014 0.00011 0.00032 0.00042 2.11330 A38 2.18121 -0.00007 0.00040 -0.00073 -0.00033 2.18087 A39 2.07517 -0.00027 -0.00025 -0.00032 -0.00057 2.07460 A40 2.04793 0.00030 0.00008 0.00059 0.00068 2.04861 A41 2.16005 -0.00003 0.00016 -0.00027 -0.00011 2.15994 A42 2.12766 -0.00010 -0.00007 -0.00017 -0.00024 2.12741 A43 2.06409 -0.00005 0.00003 -0.00052 -0.00049 2.06360 A44 2.09140 0.00015 0.00004 0.00069 0.00073 2.09213 A45 2.00365 -0.00004 -0.00008 -0.00004 -0.00012 2.00353 A46 2.07667 -0.00007 0.00073 -0.00119 -0.00046 2.07621 A47 2.20282 0.00012 -0.00064 0.00123 0.00059 2.20341 A48 2.04197 0.00002 -0.00011 0.00023 0.00012 2.04209 A49 2.11442 0.00002 0.00003 0.00007 0.00010 2.11453 A50 2.12679 -0.00004 0.00008 -0.00030 -0.00022 2.12657 A51 2.06666 0.00003 -0.00003 0.00023 0.00020 2.06685 A52 2.12442 0.00003 0.00004 0.00012 0.00016 2.12458 A53 2.09211 -0.00006 -0.00001 -0.00035 -0.00036 2.09175 A54 1.92564 -0.00007 -0.00119 0.00122 0.00003 1.92568 A55 2.13932 0.00002 0.00003 0.00004 0.00007 2.13939 A56 2.21818 0.00005 0.00115 -0.00124 -0.00008 2.21810 A57 1.92139 -0.00009 -0.00002 -0.00004 -0.00006 1.92133 A58 2.10922 0.00012 0.00021 0.00013 0.00034 2.10955 A59 2.25254 -0.00003 -0.00018 -0.00010 -0.00028 2.25226 A60 2.06661 0.00001 0.00007 -0.00002 0.00005 2.06666 A61 2.08162 0.00007 -0.00013 0.00036 0.00023 2.08185 A62 2.13496 -0.00009 0.00006 -0.00034 -0.00028 2.13468 A63 2.11761 0.00008 -0.00090 0.00141 0.00051 2.11812 A64 2.08571 -0.00008 0.00062 -0.00107 -0.00045 2.08526 A65 2.07987 -0.00000 0.00028 -0.00034 -0.00006 2.07981 A66 2.00250 -0.00061 -0.00222 0.00147 -0.00076 2.00174 A67 2.12401 0.00031 0.00092 -0.00045 0.00047 2.12447 A68 2.15667 0.00029 0.00130 -0.00102 0.00029 2.15696 A69 2.10623 0.00002 -0.00021 0.00028 0.00007 2.10631 A70 2.10014 -0.00006 0.00017 -0.00046 -0.00029 2.09985 A71 2.07674 0.00004 0.00004 0.00017 0.00021 2.07695 A72 2.10604 -0.00007 0.00003 -0.00028 -0.00026 2.10578 A73 2.07756 -0.00008 0.00036 -0.00091 -0.00055 2.07700 A74 2.09958 0.00015 -0.00039 0.00120 0.00081 2.10039 A75 2.08649 0.00009 -0.00028 0.00060 0.00032 2.08682 A76 2.10220 0.00004 -0.00027 0.00061 0.00034 2.10254 A77 2.09447 -0.00013 0.00055 -0.00121 -0.00067 2.09381 A78 2.08660 0.00013 -0.00051 0.00109 0.00058 2.08718 A79 2.10309 -0.00001 0.00003 0.00004 0.00007 2.10316 A80 2.09350 -0.00013 0.00048 -0.00113 -0.00065 2.09285 A81 2.10111 -0.00017 0.00069 -0.00136 -0.00067 2.10044 A82 2.09079 0.00005 -0.00032 0.00055 0.00023 2.09102 A83 2.09128 0.00012 -0.00037 0.00081 0.00044 2.09172 A84 3.14152 0.00002 0.00044 -0.00096 -0.00052 3.14100 A85 3.14195 -0.00002 -0.00039 0.00004 -0.00036 3.14159 D1 0.00629 0.00001 0.00027 -0.00077 -0.00050 0.00580 D2 -3.13869 0.00001 -0.00155 0.00239 0.00085 -3.13784 D3 -0.00683 0.00002 0.00013 0.00084 0.00097 -0.00586 D4 3.12585 0.00000 0.00070 -0.00052 0.00018 3.12603 D5 -2.89558 -0.00005 0.00191 -0.00176 0.00015 -2.89543 D6 -0.81783 0.00024 0.00249 -0.00093 0.00156 -0.81628 D7 1.30456 -0.00003 0.00124 -0.00005 0.00119 1.30575 D8 3.02918 -0.00006 0.00085 -0.00181 -0.00096 3.02822 D9 0.01499 -0.00007 -0.00065 -0.00089 -0.00154 0.01345 D10 -1.02064 -0.00013 -0.00418 0.00307 -0.00111 -1.02175 D11 1.05646 0.00003 -0.00273 0.00231 -0.00042 1.05604 D12 3.12535 0.00004 -0.00297 0.00287 -0.00010 3.12525 D13 1.96479 -0.00011 -0.00232 0.00190 -0.00042 1.96437 D14 -2.24129 0.00005 -0.00087 0.00114 0.00027 -2.24103 D15 -0.17240 0.00006 -0.00111 0.00170 0.00059 -0.17181 D16 -0.02088 0.00008 0.00059 0.00109 0.00167 -0.01921 D17 3.12933 0.00004 0.00147 -0.00171 -0.00023 3.12910 D18 -3.01918 -0.00002 -0.00117 0.00212 0.00095 -3.01823 D19 0.13104 -0.00006 -0.00029 -0.00067 -0.00096 0.13008 D20 -0.00381 -0.00003 -0.00060 0.00046 -0.00013 -0.00395 D21 3.14132 -0.00004 0.00131 -0.00284 -0.00154 3.13978 D22 -0.00170 0.00005 0.00072 0.00021 0.00092 -0.00078 D23 -3.13469 0.00001 -0.00019 0.00031 0.00012 -3.13457 D24 -0.00470 0.00004 0.00056 0.00041 0.00096 -0.00373 D25 3.13221 0.00002 0.00042 -0.00022 0.00021 3.13242 D26 0.01659 -0.00003 -0.00021 -0.00078 -0.00098 0.01561 D27 -3.13411 0.00001 -0.00115 0.00218 0.00103 -3.13308 D28 -0.00727 -0.00001 -0.00024 0.00022 -0.00001 -0.00729 D29 3.13911 0.00002 -0.00010 0.00086 0.00076 3.13987 D30 -0.92451 0.00001 -0.00275 -0.00304 -0.00579 -0.93031 D31 1.22858 0.00002 -0.00137 -0.00446 -0.00583 1.22275 D32 -3.00503 0.00006 -0.00211 -0.00325 -0.00536 -3.01038 D33 -2.98908 -0.00029 -0.00474 -0.00288 -0.00762 -2.99670 D34 -0.83598 -0.00027 -0.00335 -0.00431 -0.00766 -0.84364 D35 1.21360 -0.00024 -0.00409 -0.00310 -0.00718 1.20641 D36 1.16897 0.00015 -0.00196 -0.00351 -0.00548 1.16349 D37 -2.96113 0.00016 -0.00058 -0.00494 -0.00551 -2.96664 D38 -0.91155 0.00020 -0.00131 -0.00373 -0.00504 -0.91659 D39 1.27909 0.00029 0.01014 0.00152 0.01166 1.29075 D40 -0.79998 0.00001 0.00906 0.00110 0.01016 -0.78982 D41 -2.91163 0.00006 0.00894 0.00164 0.01057 -2.90105 D42 -2.95842 0.00041 0.01202 0.00137 0.01339 -2.94503 D43 1.24570 0.00013 0.01093 0.00096 0.01189 1.25759 D44 -0.86595 0.00018 0.01081 0.00149 0.01230 -0.85365 D45 -0.84313 0.00019 0.01023 0.00075 0.01098 -0.83215 D46 -2.92220 -0.00010 0.00915 0.00033 0.00948 -2.91271 D47 1.24934 -0.00004 0.00903 0.00087 0.00989 1.25923 D48 -3.04904 0.00002 0.00476 0.00045 0.00520 -3.04384 D49 0.09264 0.00000 0.00230 0.00373 0.00603 0.09866 D50 1.17687 0.00005 0.00326 0.00156 0.00483 1.18169 D51 -1.96464 0.00004 0.00080 0.00485 0.00565 -1.95899 D52 -0.94348 0.00013 0.00540 0.00069 0.00609 -0.93739 D53 2.19820 0.00011 0.00294 0.00397 0.00692 2.20512 D54 1.10518 0.00009 0.00267 -0.00079 0.00188 1.10707 D55 -0.99607 0.00011 0.00242 -0.00025 0.00217 -0.99389 D56 -3.08786 0.00008 0.00272 -0.00102 0.00170 -3.08616 D57 -1.06336 -0.00007 0.00115 0.00037 0.00151 -1.06184 D58 3.11858 -0.00005 0.00089 0.00091 0.00180 3.12038 D59 1.02678 -0.00008 0.00119 0.00014 0.00133 1.02811 D60 -3.12915 0.00000 0.00212 -0.00082 0.00130 -3.12785 D61 1.05278 0.00002 0.00186 -0.00027 0.00159 1.05437 D62 -1.03901 -0.00001 0.00216 -0.00104 0.00111 -1.03790 D63 1.86504 0.00004 0.00096 -0.00163 -0.00067 1.86437 D64 -1.28033 0.00005 -0.00107 0.00190 0.00083 -1.27951 D65 -2.25370 -0.00003 0.00247 -0.00356 -0.00109 -2.25479 D66 0.88412 -0.00002 0.00044 -0.00003 0.00041 0.88453 D67 -0.17023 -0.00003 0.00156 -0.00252 -0.00096 -0.17118 D68 2.96759 -0.00003 -0.00047 0.00101 0.00054 2.96813 D69 0.00690 0.00000 0.00007 0.00011 0.00018 0.00709 D70 3.13945 0.00000 -0.00088 0.00145 0.00056 3.14002 D71 -3.13477 0.00002 0.00243 -0.00303 -0.00060 -3.13537 D72 -0.00222 0.00002 0.00147 -0.00169 -0.00022 -0.00245 D73 -3.14135 -0.00001 0.00059 -0.00128 -0.00069 3.14115 D74 0.00896 0.00001 0.00052 -0.00100 -0.00048 0.00848 D75 0.00032 -0.00003 -0.00174 0.00183 0.00009 0.00041 D76 -3.13255 -0.00001 -0.00181 0.00210 0.00029 -3.13225 D77 3.13536 -0.00001 -0.00122 0.00172 0.00051 3.13587 D78 -0.00455 -0.00000 -0.00091 0.00139 0.00048 -0.00407 D79 0.00268 -0.00000 -0.00027 0.00041 0.00014 0.00282 D80 -3.13723 0.00000 0.00003 0.00008 0.00011 -3.13712 D81 0.00095 0.00002 0.00083 -0.00071 0.00012 0.00107 D82 -3.13949 0.00000 0.00050 -0.00071 -0.00021 -3.13970 D83 3.13369 -0.00000 0.00090 -0.00100 -0.00010 3.13360 D84 -0.00676 -0.00002 0.00057 -0.00100 -0.00042 -0.00718 D85 0.00636 -0.00004 -0.00050 -0.00078 -0.00128 0.00509 D86 -3.12538 -0.00003 -0.00113 0.00072 -0.00041 -3.12579 D87 3.13863 -0.00000 0.00050 -0.00091 -0.00041 3.13822 D88 0.00689 0.00001 -0.00013 0.00060 0.00046 0.00735 D89 -2.95282 0.00001 0.00081 -0.00071 0.00010 -2.95272 D90 0.18832 0.00002 0.00124 -0.00099 0.00025 0.18857 D91 0.19846 -0.00003 -0.00022 -0.00059 -0.00081 0.19765 D92 -2.94359 -0.00002 0.00021 -0.00086 -0.00065 -2.94424 D93 3.14066 0.00001 0.00045 -0.00032 0.00013 3.14079 D94 -0.00126 -0.00001 -0.00074 0.00082 0.00008 -0.00117 D95 -0.00263 0.00001 0.00014 0.00002 0.00016 -0.00247 D96 3.13864 -0.00001 -0.00105 0.00116 0.00011 3.13875 D97 3.14079 -0.00002 -0.00073 0.00047 -0.00026 3.14053 D98 -0.00047 0.00000 0.00047 -0.00068 -0.00021 -0.00068 D99 -0.00192 -0.00001 -0.00041 0.00047 0.00006 -0.00186 D100 3.14000 0.00001 0.00079 -0.00068 0.00011 3.14011 D101 -3.13382 0.00001 0.00019 0.00008 0.00027 -3.13355 D102 0.02080 0.00001 -0.00011 0.00065 0.00054 0.02134 D103 0.00823 0.00000 -0.00024 0.00036 0.00012 0.00835 D104 -3.12033 0.00001 -0.00054 0.00092 0.00038 -3.11995 D105 3.13561 -0.00001 -0.00011 -0.00019 -0.00031 3.13530 D106 -0.00300 -0.00001 0.00006 -0.00052 -0.00046 -0.00345 D107 -0.00643 -0.00000 0.00031 -0.00046 -0.00016 -0.00659 D108 3.13815 -0.00000 0.00049 -0.00079 -0.00030 3.13784 D109 -0.00465 0.00000 0.00004 -0.00003 0.00002 -0.00463 D110 -3.13944 0.00000 -0.00012 0.00017 0.00004 -3.13940 D111 3.12409 -0.00000 0.00035 -0.00059 -0.00024 3.12384 D112 -0.01071 -0.00000 0.00018 -0.00040 -0.00022 -0.01093 D113 0.00110 -0.00000 -0.00018 0.00024 0.00006 0.00116 D114 -3.13885 0.00000 0.00009 -0.00008 0.00001 -3.13884 D115 3.13967 0.00000 -0.00036 0.00057 0.00020 3.13987 D116 -0.00028 0.00000 -0.00009 0.00025 0.00016 -0.00013 D117 -0.00080 -0.00000 0.00008 -0.00020 -0.00012 -0.00092 D118 -3.13903 -0.00000 -0.00018 0.00007 -0.00011 -3.13914 D119 3.13402 -0.00000 0.00025 -0.00039 -0.00014 3.13388 D120 -0.00420 -0.00000 -0.00002 -0.00012 -0.00013 -0.00433 D121 0.00257 0.00000 -0.00001 0.00010 0.00008 0.00265 D122 3.14079 0.00000 0.00025 -0.00018 0.00007 3.14087 D123 -3.14066 0.00000 -0.00029 0.00042 0.00013 -3.14053 D124 -0.00243 0.00000 -0.00002 0.00015 0.00012 -0.00231 Item Value Threshold Converged? Maximum Force 0.000695 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.080799 0.000006 NO RMS Displacement 0.013582 0.000004 NO Predicted change in Energy=-1.437276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759050 -1.553704 2.614559 2 9 0 -3.556542 -0.924606 1.740564 3 9 0 -6.937615 -0.984393 -1.493461 4 8 0 -0.781097 0.303042 -1.220085 5 7 0 -2.202848 2.004887 0.783068 6 7 0 1.568696 -1.037611 0.239874 7 7 0 -1.990594 2.742778 -0.326020 8 7 0 -3.829329 3.466563 0.759091 9 7 0 8.693719 0.785689 -1.733187 10 6 0 -1.505869 -0.180961 -0.115070 11 6 0 -0.868056 -1.539050 0.294304 12 6 0 -1.387811 0.833878 1.047454 13 6 0 -2.975234 -0.398342 -0.489203 14 6 0 -0.786051 -2.493676 -0.899314 15 6 0 0.498898 -1.351369 0.901421 16 6 0 -3.934564 -0.764299 0.453056 17 6 0 -3.418203 -0.238277 -1.802774 18 6 0 2.669044 -0.933869 1.067289 19 6 0 -5.270039 -0.967331 0.151890 20 6 0 -4.749938 -0.432680 -2.158698 21 6 0 -3.307255 2.439151 1.408495 22 6 0 2.417094 -1.176270 2.390266 23 6 0 -5.650698 -0.793972 -1.170084 24 6 0 3.973055 -0.573837 0.479592 25 6 0 -2.989913 3.607750 -0.295828 26 6 0 5.158638 -0.671240 1.220316 27 6 0 4.031339 -0.125300 -0.846034 28 6 0 6.375259 -0.320187 0.657080 29 6 0 5.243448 0.226778 -1.420709 30 6 0 6.418755 0.130965 -0.667614 31 6 0 7.678737 0.493717 -1.258187 32 1 0 -1.519831 -1.969169 1.061889 33 1 0 -0.343490 1.143722 1.133527 34 1 0 -1.720433 0.408134 1.994048 35 1 0 -0.127126 -2.078065 -1.662371 36 1 0 -1.776634 -2.651818 -1.331844 37 1 0 -0.388101 -3.458447 -0.577741 38 1 0 -1.019642 1.239166 -1.339034 39 1 0 -2.692289 0.037456 -2.558597 40 1 0 -5.980903 -1.247295 0.918986 41 1 0 -5.090594 -0.309394 -3.179490 42 1 0 -3.677638 1.986136 2.317624 43 1 0 3.096776 -1.145876 3.228884 44 1 0 -3.109557 4.364445 -1.057738 45 1 0 5.137596 -1.035318 2.241647 46 1 0 3.113427 -0.054327 -1.417517 47 1 0 7.290543 -0.398834 1.232648 48 1 0 5.285421 0.576073 -2.446192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447917 0.000000 3 F 8.742917 4.679118 0.000000 4 O 4.530347 4.239771 6.295628 0.000000 5 N 4.979033 3.366187 6.044534 2.988357 0.000000 6 N 2.561446 5.341620 8.681278 3.074143 4.876105 7 N 5.887895 4.491399 6.302994 2.866103 1.348929 8 N 7.049756 4.507778 5.877622 4.818373 2.186895 9 N 9.345300 12.847606 15.733063 9.500966 11.249585 10 C 3.803308 2.863852 5.661213 1.407342 2.463811 11 C 2.833949 3.114028 6.351637 2.386260 3.818383 12 C 3.572867 2.876815 6.368884 2.406579 1.451016 13 C 4.991300 2.363628 4.129461 2.416685 2.826794 14 C 3.951985 4.136008 6.361814 2.815057 5.007474 15 C 1.744551 4.163278 7.821243 2.979303 4.310209 16 C 5.227358 1.351398 3.585482 3.725986 3.282703 17 C 6.220339 3.611846 3.610904 2.754429 3.632554 18 C 2.535018 6.261894 9.942227 4.320359 5.696701 19 C 6.538998 2.337046 2.342707 4.862794 4.317422 20 C 7.374932 4.107363 2.352203 4.144150 4.591665 21 C 5.825145 3.389288 5.772479 4.225383 1.341439 22 C 1.715189 6.014131 10.130682 5.044940 5.834956 23 C 7.482351 3.588095 1.340518 4.991889 4.851400 24 C 3.980961 7.642508 11.095233 5.124429 6.699529 25 C 7.011825 5.001021 6.173043 4.080958 2.086302 26 C 4.698833 8.734370 12.400886 6.495016 7.845019 27 C 4.972314 8.056384 11.021576 4.845918 6.786513 28 C 6.074133 10.008993 13.501800 7.424661 8.888519 29 C 6.289939 9.421209 12.241345 6.028367 7.966532 30 C 6.755963 10.316012 13.428278 7.223067 8.941370 31 C 8.189760 11.714762 14.692784 8.462068 10.202748 32 H 2.788672 2.387448 6.070583 3.303949 4.041952 33 H 3.268816 3.869132 7.410292 2.537268 2.078856 34 H 3.222061 2.282925 6.428129 3.350231 2.061267 35 H 4.399136 4.967025 6.899812 2.508578 5.192234 36 H 4.817639 3.948548 5.426062 3.120062 5.132194 37 H 3.890345 4.672678 7.060851 3.836124 5.915499 38 H 5.157012 4.538910 6.323802 0.973335 2.547474 39 H 6.419118 4.489464 4.494605 2.348363 3.908588 40 H 6.956711 2.580047 2.608508 5.832423 4.986869 41 H 8.326923 5.190253 2.590328 4.773480 5.421885 42 H 5.683559 2.969862 5.828882 4.872180 2.128431 43 H 2.451262 6.821342 11.091241 6.077054 6.632899 44 H 7.967206 6.000362 6.591961 4.684344 3.127011 45 H 4.424868 8.709270 12.639792 6.986109 8.077897 46 H 4.903964 7.430973 10.094267 3.915866 6.111114 47 H 6.775235 10.871692 14.498794 8.465217 9.803289 48 H 7.115841 9.897540 12.359019 6.195202 8.279119 6 7 8 9 10 6 N 0.000000 7 N 5.223037 0.000000 8 N 7.049528 2.254391 0.000000 9 N 7.614680 10.952847 13.047041 0.000000 10 C 3.211352 2.971146 4.412149 10.372286 0.000000 11 C 2.488405 4.469781 5.834494 10.047023 1.555248 12 C 3.591043 2.427689 3.602109 10.458085 1.547676 13 C 4.646236 3.295873 4.150326 11.794655 1.531752 14 C 2.993777 5.403706 6.894657 10.065566 2.545942 15 C 1.296363 4.946334 6.478138 8.869232 2.534205 16 C 5.514165 4.084797 4.243220 12.909518 2.561564 17 C 5.447981 3.620159 4.523053 12.155328 2.551205 18 C 1.380632 6.096824 7.854148 6.862672 4.403946 19 C 6.839662 4.974743 4.701463 14.199055 3.854689 20 C 6.785589 4.588706 4.956320 13.505458 3.842364 21 C 6.101511 2.198711 1.322824 12.515090 3.525795 22 C 2.315857 6.493447 7.952008 7.761970 4.759935 23 C 7.359822 5.159206 5.019089 14.442117 4.320700 24 C 2.460385 6.871248 8.790913 5.387892 5.525086 25 C 6.530488 1.322017 1.355510 12.105259 4.073008 26 C 3.739409 8.072062 9.905438 4.831420 6.814637 27 C 2.841851 6.690288 8.790222 4.832674 5.585523 28 C 4.877685 8.963021 10.885013 3.508789 7.920087 29 C 4.226112 7.736922 9.877400 3.509187 6.886525 30 C 5.070718 8.812230 10.871289 2.596069 7.949985 31 C 6.474701 9.971116 12.055820 1.158043 9.280026 32 H 3.329040 4.934608 5.913768 10.941586 2.140821 33 H 3.035339 2.720333 4.205576 9.487750 2.159839 34 H 3.998209 3.302464 3.914914 11.067493 2.200330 35 H 2.752615 5.338433 7.093143 9.274342 2.809639 36 H 4.033261 5.491733 6.783815 11.027504 2.767488 37 H 3.218384 6.409878 7.847607 10.090947 3.493620 38 H 3.791590 2.056646 4.154247 9.731926 1.936819 39 H 5.209914 3.577085 4.904965 11.440382 2.725091 40 H 7.582981 5.778692 5.184138 15.050302 4.715111 41 H 7.521202 5.202695 5.600094 13.903176 4.717777 42 H 6.401883 3.226062 2.154924 13.072897 3.915469 43 H 3.358710 7.323954 8.680173 7.725210 5.770393 44 H 7.263061 2.101736 2.150612 12.352370 4.911330 45 H 4.091962 8.466287 10.142517 5.635724 7.100681 46 H 2.469815 5.921671 8.083078 5.651985 4.801072 47 H 5.842360 9.921627 11.782067 3.488292 8.901723 48 H 4.861376 7.882267 10.085011 3.488382 7.220031 11 12 13 14 15 11 C 0.000000 12 C 2.543259 0.000000 13 C 2.520972 2.529742 0.000000 14 C 1.530608 3.901876 3.057963 0.000000 15 C 1.507440 2.890727 3.861565 2.489699 0.000000 16 C 3.166846 3.064870 1.393589 3.838331 4.494582 17 C 3.548661 3.660028 1.395461 3.582079 4.888284 18 C 3.670807 4.425313 5.879399 4.270621 2.216157 19 C 4.441239 4.372423 2.449670 4.851897 5.830087 20 C 4.723376 4.815338 2.436794 4.641783 6.144802 21 C 4.797623 2.528144 3.429703 6.001269 5.395550 22 C 3.913677 4.507898 6.162281 4.776717 2.434501 23 C 5.056999 5.073419 2.788948 5.160145 6.513014 24 C 4.939870 5.571626 7.017698 5.313779 3.585006 25 C 5.598222 3.473543 4.010784 6.515259 6.180459 26 C 6.158866 6.719469 8.316057 6.569127 4.719900 27 C 5.225239 5.820009 7.020964 5.368360 4.127346 28 C 7.354104 7.858087 9.420817 7.644003 5.971153 29 C 6.588619 7.101690 8.294891 6.635328 5.513039 30 C 7.537363 8.023592 9.410580 7.671483 6.301103 31 C 8.921325 9.361302 10.718871 8.983648 7.721292 32 H 1.094989 2.806192 2.644160 2.158670 2.117237 33 H 2.859497 1.092712 3.455038 4.190341 2.643666 34 H 2.721617 1.089925 2.896803 4.202989 3.035641 35 H 2.160577 4.172756 3.508491 1.090491 2.737339 36 H 2.169822 4.238198 2.687907 1.092404 3.443354 37 H 2.162153 4.697312 4.008159 1.092042 2.722951 38 H 3.226338 2.448496 2.688492 3.765903 3.746529 39 H 3.735270 3.916574 2.133628 3.576814 4.907569 40 H 5.159124 5.044232 3.426042 5.643241 6.480660 41 H 5.604385 5.734520 3.423493 5.338481 6.998711 42 H 4.941104 2.860828 3.749318 6.227253 5.530644 43 H 4.948357 5.365593 7.159070 5.825369 3.494036 44 H 6.457832 4.456584 4.798480 7.242762 7.037740 45 H 6.333541 6.892092 8.583781 6.861635 4.838762 46 H 4.581150 5.208276 6.168622 4.628702 3.727674 47 H 8.291159 8.767423 10.409176 8.611910 6.866111 48 H 7.060407 7.536847 8.545040 6.977031 6.150802 16 17 18 19 20 16 C 0.000000 17 C 2.373204 0.000000 18 C 6.634280 6.765773 0.000000 19 C 1.383986 2.789539 7.991753 0.000000 20 C 2.756095 1.392118 8.105521 2.427998 0.000000 21 C 3.401246 4.182484 6.870941 4.127433 4.801418 22 C 6.653274 7.246523 1.368395 8.009120 8.521287 23 C 2.362325 2.386028 8.616468 1.386567 1.385373 24 C 7.909957 7.742899 1.474942 9.257268 9.114335 25 C 4.535196 4.152860 7.382966 5.131354 4.784669 26 C 9.125989 9.104325 2.508081 10.487446 10.471605 27 C 8.096392 7.511576 2.484036 9.392577 8.884165 28 C 10.321401 10.097994 3.779009 11.674202 11.476553 29 C 9.419615 8.682537 3.763615 10.697308 10.042275 30 C 10.452206 9.909120 4.266626 11.768847 11.281876 31 C 11.805918 11.134381 5.704636 13.107013 12.495642 32 H 2.766465 3.847869 4.314922 3.986959 4.813166 33 H 4.123033 4.470530 3.660073 5.448949 5.721938 34 H 2.941366 4.209053 4.682666 4.229085 5.208663 35 H 4.549461 3.773025 4.071707 5.565503 4.931938 36 H 3.377167 2.956638 5.335845 4.152450 3.801157 37 H 4.571474 4.588215 4.292523 5.529136 5.538981 38 H 3.965127 2.854993 4.911097 5.015712 4.169176 39 H 3.355012 1.083627 6.544801 3.873129 2.148224 40 H 2.153574 3.872148 8.656894 1.082656 3.413358 41 H 3.839105 2.167325 8.867755 3.400466 1.083172 42 H 3.332795 4.689669 7.097192 3.993635 5.199804 43 H 7.569053 8.281683 2.213683 8.916467 9.544926 44 H 5.409912 4.672835 8.122814 5.878667 5.188003 45 H 9.250762 9.497069 2.735536 10.615582 10.839259 46 H 7.326478 6.545567 2.673076 8.577827 7.907275 47 H 11.258080 11.131792 4.655305 12.619804 12.509019 48 H 9.757580 8.765285 4.633563 10.979521 10.090028 21 22 23 24 25 21 C 0.000000 22 C 6.841294 0.000000 23 C 4.753302 8.826749 0.000000 24 C 7.933717 2.536654 9.766602 0.000000 25 C 2.090705 7.703095 5.217208 8.159036 0.000000 26 C 9.021157 3.023228 11.071171 1.401344 9.327772 27 C 8.094088 3.766160 9.710508 1.400667 7.970970 28 C 10.096021 4.404984 12.173194 2.422071 10.200156 29 C 9.274347 4.947763 10.944733 2.421989 8.971320 30 C 10.209467 5.203152 12.115267 2.791823 10.037395 31 C 11.471177 6.617020 13.391779 4.229850 11.155421 32 H 4.769518 4.229970 4.840130 5.697176 5.925080 33 H 3.246174 3.818714 6.101454 4.691503 3.888193 34 H 2.643086 4.448196 5.186885 5.972742 4.134327 35 H 6.320496 4.869308 5.692195 4.864380 6.510874 36 H 5.980822 5.798164 4.299550 6.376381 6.459689 37 H 6.873736 4.678303 5.928341 5.334661 7.535254 38 H 3.771214 5.617220 5.060522 5.614392 3.252759 39 H 4.678048 7.215966 3.372154 7.350584 4.237417 40 H 4.580163 8.526198 2.163041 9.986385 5.830374 41 H 5.637766 9.388239 2.141552 9.777962 5.298338 42 H 1.081167 6.866720 4.877097 8.274353 3.151623 43 H 7.561603 1.079895 9.797605 2.941716 8.489307 44 H 3.134988 8.551732 5.751460 8.770029 1.080467 45 H 9.169601 2.728203 11.317484 2.161934 9.698107 46 H 7.445060 4.030242 8.798760 2.146596 7.205536 47 H 10.972620 5.069023 13.168332 3.406383 11.138974 48 H 9.600195 5.889766 11.095233 3.406584 9.071730 26 27 28 29 30 26 C 0.000000 27 C 2.416331 0.000000 28 C 1.385871 2.791289 0.000000 29 C 2.790814 1.386875 2.428451 0.000000 30 C 2.407427 2.407750 1.400088 1.399170 0.000000 31 C 3.721693 3.722441 2.455554 2.455259 1.438026 32 H 6.805268 6.152683 8.075609 7.531761 8.391835 33 H 5.794397 4.966709 6.892868 6.211183 7.070908 34 H 7.006092 6.436885 8.237607 7.758164 8.567827 35 H 6.182908 4.666104 7.123974 5.849254 6.979822 36 H 7.650766 6.352311 8.708943 7.587870 8.680408 37 H 6.462805 5.541958 7.557546 6.782759 7.695794 38 H 6.954931 5.255209 7.816688 6.344911 7.550408 39 H 8.741824 6.940211 9.627509 8.019137 9.305680 40 H 11.158495 10.228350 12.393663 11.559980 12.576503 41 H 11.159569 9.417461 12.090707 10.496343 11.788492 42 H 9.292229 8.596232 10.446879 9.831392 10.690672 43 H 2.917345 4.303479 4.247869 5.301990 5.277174 44 H 9.945386 8.437714 10.716722 9.328705 10.433757 45 H 1.084488 3.403779 2.134028 3.875170 3.386058 46 H 3.394353 1.083602 3.874815 2.148493 3.394390 47 H 2.149273 3.875326 1.084070 3.409148 2.156780 48 H 3.874938 2.150618 3.409007 1.084152 2.155436 31 32 33 34 35 31 C 0.000000 32 H 9.801133 0.000000 33 H 8.396364 3.328513 0.000000 34 H 9.946293 2.561393 1.782571 0.000000 35 H 8.228543 3.061549 4.271272 4.699916 0.000000 36 H 9.965132 2.502383 4.747429 4.519738 1.777447 37 H 9.008689 2.487398 4.910233 4.831114 1.774820 38 H 8.730636 4.038322 2.565122 3.505876 3.450384 39 H 10.462190 4.302223 4.513586 4.669956 3.443648 40 H 13.941197 4.521359 6.127268 4.695509 6.451379 41 H 12.938014 5.787443 6.576371 6.215974 5.483234 42 H 11.999208 4.677333 3.637072 2.534846 6.705537 43 H 6.619398 5.165921 4.633380 5.210112 5.931855 44 H 11.463420 6.865473 4.777638 5.186084 7.125055 45 H 4.587394 6.825338 6.001537 7.012662 6.636715 46 H 4.600847 5.592956 4.460204 5.934547 3.828401 47 H 2.674248 8.950855 7.788951 9.079021 8.137737 48 H 2.673218 8.068231 6.694868 8.296140 6.079021 36 37 38 39 40 36 H 0.000000 37 H 1.774076 0.000000 38 H 3.963944 4.800623 0.000000 39 H 3.094438 4.631891 2.393573 0.000000 40 H 4.971398 6.197485 5.991265 4.955719 0.000000 41 H 4.459044 6.228890 4.728422 2.501535 4.297651 42 H 6.200247 6.989112 4.581927 5.342826 4.209073 43 H 6.842385 5.655330 6.595392 8.270942 9.367507 44 H 7.147011 8.296647 3.770178 4.598861 6.606337 45 H 7.949182 6.659868 7.477041 9.246637 11.198902 46 H 5.537779 4.955195 4.331459 5.917502 9.465160 47 H 9.688460 8.461697 8.851879 10.687414 13.302239 48 H 7.844341 7.208143 6.435783 7.996662 11.898704 41 42 43 44 45 41 H 0.000000 42 H 6.122431 0.000000 43 H 10.430723 7.518815 0.000000 44 H 5.501919 4.167990 9.341163 0.000000 45 H 11.598774 9.318976 2.269759 10.395139 0.000000 46 H 8.394973 8.014570 4.772923 7.640714 4.295240 47 H 13.144106 11.276801 4.704329 11.666052 2.461376 48 H 10.439515 10.247861 6.321532 9.314248 4.959261 46 47 48 46 H 0.000000 47 H 4.958867 0.000000 48 H 2.484580 4.301723 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892400 0.0617791 0.0598324 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.8156098698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000042 0.001037 -0.000673 Rot= 1.000000 -0.000011 0.000032 0.000050 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= 41537523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1621 973. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3689 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192475 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030399 -0.000031558 -0.000003850 2 9 0.000023268 0.000004535 0.000089337 3 9 0.000140598 0.000037088 0.000048486 4 8 -0.000055516 0.000172196 0.000010836 5 7 0.000096303 -0.000102373 0.000119397 6 7 -0.000078064 -0.000100258 0.000138618 7 7 -0.000147029 0.000012854 -0.000035215 8 7 0.000344401 -0.000214578 -0.000024873 9 7 -0.000058854 -0.000005449 -0.000003006 10 6 0.000018573 0.000081829 -0.000041681 11 6 0.000014805 -0.000098465 0.000006799 12 6 -0.000041778 0.000063230 0.000087749 13 6 -0.000039267 0.000025009 -0.000010369 14 6 -0.000017916 -0.000115171 -0.000086307 15 6 -0.000029093 0.000116641 -0.000036869 16 6 -0.000088682 -0.000008227 -0.000075316 17 6 -0.000055530 0.000020745 -0.000060797 18 6 -0.000032356 0.000006894 0.000041669 19 6 0.000123279 0.000016058 0.000081864 20 6 0.000062847 -0.000014813 0.000035344 21 6 -0.000190411 -0.000127268 0.000194243 22 6 0.000074596 0.000038047 -0.000004768 23 6 -0.000214924 -0.000048140 -0.000125152 24 6 0.000091543 -0.000058234 0.000066459 25 6 -0.000018116 0.000280767 -0.000254391 26 6 0.000069069 0.000034378 -0.000026835 27 6 0.000025901 0.000083086 -0.000210057 28 6 -0.000110941 -0.000052363 0.000095606 29 6 -0.000061635 -0.000042783 0.000093312 30 6 0.000021214 0.000047194 -0.000139477 31 6 0.000053294 0.000002765 0.000040796 32 1 -0.000008350 0.000003262 0.000021884 33 1 0.000028043 -0.000017402 -0.000010070 34 1 0.000008910 -0.000000877 -0.000011194 35 1 0.000010143 0.000019415 0.000019139 36 1 0.000043504 -0.000028485 0.000006124 37 1 0.000003389 0.000009128 -0.000020672 38 1 -0.000040211 -0.000025241 -0.000051221 39 1 0.000036367 0.000029259 0.000030591 40 1 -0.000020606 -0.000003476 -0.000004013 41 1 -0.000021878 0.000002134 -0.000009023 42 1 -0.000002785 -0.000025199 0.000021627 43 1 0.000040753 -0.000005274 -0.000011243 44 1 0.000009377 0.000021093 -0.000026012 45 1 -0.000012526 -0.000011389 0.000027738 46 1 0.000008797 -0.000006082 0.000028837 47 1 0.000022091 -0.000000902 0.000006352 48 1 0.000005801 0.000016399 -0.000030400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344401 RMS 0.000079864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327865 RMS 0.000054549 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= -1.34D-05 DEPred=-1.44D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 5.3797D-01 1.2617D-01 Trust test= 9.31D-01 RLast= 4.21D-02 DXMaxT set to 3.20D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00305 0.00372 0.00601 0.00677 0.00915 Eigenvalues --- 0.00992 0.01096 0.01264 0.01478 0.01516 Eigenvalues --- 0.01580 0.01666 0.01717 0.01733 0.01788 Eigenvalues --- 0.02001 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02178 0.02184 0.02187 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02353 0.02412 0.02496 Eigenvalues --- 0.02559 0.02591 0.02705 0.03941 0.04831 Eigenvalues --- 0.05008 0.05445 0.05584 0.05650 0.05717 Eigenvalues --- 0.06000 0.06568 0.07442 0.09137 0.12624 Eigenvalues --- 0.14341 0.15895 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16043 0.16135 0.16847 Eigenvalues --- 0.17231 0.18624 0.19951 0.21831 0.22246 Eigenvalues --- 0.22490 0.22554 0.23274 0.23524 0.23782 Eigenvalues --- 0.24056 0.24490 0.24607 0.24828 0.24987 Eigenvalues --- 0.25000 0.25000 0.25000 0.25154 0.26398 Eigenvalues --- 0.27803 0.28149 0.28870 0.29186 0.29656 Eigenvalues --- 0.30294 0.31854 0.32763 0.33311 0.34257 Eigenvalues --- 0.34457 0.34567 0.34600 0.34840 0.35242 Eigenvalues --- 0.35353 0.35471 0.35481 0.35498 0.35548 Eigenvalues --- 0.35618 0.35701 0.35846 0.35994 0.36067 Eigenvalues --- 0.36387 0.38875 0.39755 0.41883 0.42487 Eigenvalues --- 0.42955 0.43587 0.44646 0.45637 0.46337 Eigenvalues --- 0.46636 0.46925 0.47188 0.47504 0.47584 Eigenvalues --- 0.47916 0.48115 0.48386 0.49320 0.52153 Eigenvalues --- 0.52823 0.53407 0.54920 0.56685 0.60203 Eigenvalues --- 0.61956 0.65279 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.69095148D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60981 0.24195 0.12537 0.00418 -0.03548 RFO-DIIS coefs: 0.05417 Iteration 1 RMS(Cart)= 0.00540406 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00004 0.00027 -0.00005 0.00023 3.29695 R2 3.24124 0.00009 -0.00000 0.00035 0.00034 3.24158 R3 2.55377 0.00009 0.00008 0.00015 0.00024 2.55401 R4 2.53321 -0.00015 -0.00012 -0.00024 -0.00036 2.53285 R5 2.65949 0.00003 -0.00024 0.00018 -0.00006 2.65943 R6 1.83934 -0.00001 -0.00002 0.00002 0.00000 1.83934 R7 2.54911 0.00021 -0.00011 0.00039 0.00028 2.54939 R8 2.74202 -0.00016 -0.00017 -0.00015 -0.00032 2.74170 R9 2.53495 -0.00003 0.00016 -0.00010 0.00007 2.53502 R10 2.44977 -0.00010 -0.00008 -0.00019 -0.00027 2.44950 R11 2.60902 0.00002 0.00007 -0.00013 -0.00005 2.60896 R12 2.49825 -0.00005 -0.00001 -0.00003 -0.00003 2.49822 R13 2.49977 0.00001 -0.00017 0.00002 -0.00015 2.49963 R14 2.56154 0.00004 0.00005 -0.00011 -0.00005 2.56149 R15 2.18838 -0.00005 0.00002 -0.00009 -0.00007 2.18831 R16 2.93899 0.00019 0.00006 0.00052 0.00057 2.93957 R17 2.92468 -0.00004 -0.00010 0.00005 -0.00004 2.92464 R18 2.89459 0.00004 0.00033 -0.00035 -0.00002 2.89457 R19 2.89243 0.00013 0.00010 0.00016 0.00026 2.89269 R20 2.84865 0.00004 -0.00009 0.00016 0.00007 2.84872 R21 2.06923 0.00002 -0.00012 0.00025 0.00013 2.06936 R22 2.06493 0.00002 0.00003 0.00002 0.00005 2.06498 R23 2.05966 -0.00001 -0.00005 0.00005 0.00000 2.05966 R24 2.63350 0.00002 0.00010 -0.00018 -0.00008 2.63342 R25 2.63704 0.00002 0.00014 -0.00015 -0.00002 2.63702 R26 2.06073 -0.00000 0.00006 -0.00010 -0.00004 2.06069 R27 2.06435 -0.00004 -0.00007 0.00003 -0.00004 2.06431 R28 2.06366 -0.00001 -0.00002 0.00000 -0.00001 2.06365 R29 2.61535 -0.00006 -0.00002 -0.00009 -0.00011 2.61525 R30 2.63072 -0.00001 -0.00009 0.00005 -0.00004 2.63068 R31 2.04776 0.00001 -0.00002 0.00005 0.00003 2.04779 R32 2.58589 -0.00005 -0.00004 -0.00004 -0.00008 2.58581 R33 2.78724 0.00006 0.00001 0.00010 0.00011 2.78734 R34 2.62023 0.00008 0.00001 0.00012 0.00013 2.62037 R35 2.04592 0.00001 0.00002 -0.00001 0.00001 2.04593 R36 2.61798 0.00002 0.00004 0.00000 0.00004 2.61802 R37 2.04690 0.00002 0.00003 -0.00001 0.00002 2.04692 R38 2.04311 0.00003 -0.00002 0.00008 0.00006 2.04317 R39 2.04070 0.00002 0.00002 -0.00001 0.00001 2.04072 R40 2.64816 -0.00001 0.00002 -0.00013 -0.00011 2.64805 R41 2.64688 0.00013 0.00011 0.00003 0.00013 2.64701 R42 2.04179 0.00004 -0.00004 0.00010 0.00006 2.04185 R43 2.61892 -0.00008 -0.00001 -0.00012 -0.00013 2.61879 R44 2.04938 0.00003 -0.00002 0.00012 0.00010 2.04949 R45 2.62081 -0.00007 -0.00007 -0.00001 -0.00008 2.62073 R46 2.04771 -0.00002 -0.00003 0.00001 -0.00001 2.04770 R47 2.64578 0.00009 0.00006 0.00002 0.00008 2.64586 R48 2.04860 0.00002 0.00001 0.00005 0.00005 2.04865 R49 2.64405 0.00000 0.00005 -0.00009 -0.00004 2.64401 R50 2.04875 0.00003 0.00002 0.00005 0.00007 2.04882 R51 2.71748 -0.00002 -0.00007 0.00009 0.00002 2.71750 A1 1.56101 0.00003 -0.00008 0.00012 0.00003 1.56105 A2 1.87602 0.00003 -0.00007 0.00038 0.00031 1.87633 A3 2.09773 -0.00005 -0.00023 0.00019 -0.00004 2.09769 A4 1.91325 0.00003 0.00008 -0.00013 -0.00006 1.91319 A5 2.26368 0.00002 0.00013 -0.00008 0.00005 2.26372 A6 1.94987 0.00010 -0.00000 0.00036 0.00036 1.95023 A7 1.79280 0.00013 -0.00029 0.00079 0.00051 1.79331 A8 1.79113 0.00033 -0.00029 0.00128 0.00099 1.79211 A9 1.87108 0.00013 -0.00040 0.00130 0.00090 1.87198 A10 1.90179 -0.00003 -0.00027 0.00022 -0.00005 1.90174 A11 1.92948 -0.00007 -0.00002 -0.00019 -0.00020 1.92928 A12 1.92154 -0.00012 -0.00017 -0.00021 -0.00038 1.92116 A13 1.91109 0.00003 0.00061 -0.00079 -0.00018 1.91091 A14 1.92805 0.00007 0.00023 -0.00029 -0.00006 1.92798 A15 1.94049 0.00011 0.00013 0.00025 0.00038 1.94087 A16 1.94892 -0.00005 -0.00043 0.00036 -0.00006 1.94886 A17 1.85816 -0.00004 0.00010 -0.00038 -0.00029 1.85787 A18 1.92106 -0.00003 -0.00015 0.00013 -0.00003 1.92103 A19 1.91088 -0.00000 0.00038 -0.00010 0.00027 1.91115 A20 1.88214 0.00000 -0.00000 -0.00029 -0.00030 1.88185 A21 1.92780 -0.00013 -0.00021 0.00003 -0.00018 1.92762 A22 1.89900 0.00004 -0.00011 0.00028 0.00017 1.89917 A23 1.87766 0.00006 0.00023 -0.00005 0.00018 1.87783 A24 1.89442 0.00000 -0.00002 -0.00031 -0.00033 1.89409 A25 1.95298 0.00004 0.00009 -0.00002 0.00007 1.95305 A26 1.91136 -0.00001 0.00001 0.00010 0.00010 1.91146 A27 2.13231 0.00000 0.00045 -0.00046 -0.00001 2.13230 A28 2.11548 -0.00002 -0.00028 0.00022 -0.00006 2.11542 A29 2.03539 0.00002 -0.00016 0.00024 0.00007 2.03547 A30 1.91808 -0.00005 -0.00001 -0.00052 -0.00053 1.91756 A31 1.92888 0.00005 0.00010 0.00014 0.00024 1.92911 A32 1.91866 0.00001 -0.00004 0.00014 0.00010 1.91876 A33 1.90291 0.00001 0.00001 0.00018 0.00019 1.90310 A34 1.89923 0.00000 -0.00004 0.00003 -0.00001 1.89922 A35 1.89562 -0.00003 -0.00003 0.00004 0.00001 1.89563 A36 1.98901 -0.00008 0.00001 -0.00025 -0.00024 1.98878 A37 2.11330 0.00008 -0.00004 0.00036 0.00032 2.11362 A38 2.18087 0.00000 0.00003 -0.00011 -0.00009 2.18079 A39 2.07460 0.00000 0.00025 -0.00031 -0.00006 2.07454 A40 2.04861 0.00001 -0.00032 0.00042 0.00010 2.04871 A41 2.15994 -0.00001 0.00007 -0.00010 -0.00003 2.15991 A42 2.12741 -0.00001 0.00008 -0.00015 -0.00006 2.12735 A43 2.06360 -0.00004 -0.00012 -0.00027 -0.00039 2.06321 A44 2.09213 0.00005 0.00004 0.00042 0.00046 2.09259 A45 2.00353 -0.00001 -0.00001 -0.00006 -0.00008 2.00346 A46 2.07621 0.00003 0.00000 -0.00006 -0.00006 2.07616 A47 2.20341 -0.00001 0.00001 0.00012 0.00013 2.20354 A48 2.04209 0.00001 0.00004 0.00005 0.00009 2.04218 A49 2.11453 0.00001 0.00002 0.00007 0.00009 2.11461 A50 2.12657 -0.00003 -0.00006 -0.00012 -0.00018 2.12639 A51 2.06685 0.00001 0.00005 0.00005 0.00010 2.06695 A52 2.12458 0.00001 0.00005 0.00008 0.00013 2.12471 A53 2.09175 -0.00002 -0.00010 -0.00013 -0.00022 2.09153 A54 1.92568 -0.00021 0.00011 -0.00067 -0.00055 1.92512 A55 2.13939 0.00009 -0.00012 0.00033 0.00022 2.13961 A56 2.21810 0.00012 -0.00000 0.00034 0.00033 2.21843 A57 1.92133 -0.00005 0.00008 -0.00017 -0.00009 1.92124 A58 2.10955 0.00006 0.00002 0.00028 0.00031 2.10986 A59 2.25226 -0.00001 -0.00010 -0.00011 -0.00021 2.25204 A60 2.06666 0.00000 0.00006 -0.00003 0.00004 2.06670 A61 2.08185 0.00002 0.00002 0.00011 0.00013 2.08198 A62 2.13468 -0.00002 -0.00008 -0.00009 -0.00017 2.13451 A63 2.11812 -0.00004 -0.00005 0.00006 0.00001 2.11813 A64 2.08526 0.00002 -0.00001 -0.00008 -0.00009 2.08516 A65 2.07981 0.00003 0.00007 0.00002 0.00008 2.07989 A66 2.00174 -0.00027 0.00037 -0.00127 -0.00090 2.00084 A67 2.12447 0.00012 -0.00019 0.00060 0.00041 2.12488 A68 2.15696 0.00015 -0.00018 0.00067 0.00049 2.15745 A69 2.10631 -0.00002 -0.00004 0.00000 -0.00004 2.10627 A70 2.09985 -0.00000 0.00001 -0.00012 -0.00011 2.09974 A71 2.07695 0.00002 0.00003 0.00012 0.00015 2.07710 A72 2.10578 -0.00003 -0.00003 -0.00014 -0.00017 2.10561 A73 2.07700 -0.00001 -0.00003 -0.00019 -0.00022 2.07679 A74 2.10039 0.00004 0.00006 0.00033 0.00039 2.10078 A75 2.08682 0.00001 -0.00004 0.00015 0.00011 2.08693 A76 2.10254 -0.00000 0.00001 0.00010 0.00011 2.10265 A77 2.09381 -0.00001 0.00002 -0.00024 -0.00022 2.09359 A78 2.08718 0.00001 -0.00004 0.00023 0.00019 2.08737 A79 2.10316 0.00000 0.00003 0.00001 0.00004 2.10320 A80 2.09285 -0.00001 0.00001 -0.00023 -0.00023 2.09262 A81 2.10044 -0.00000 0.00008 -0.00025 -0.00017 2.10027 A82 2.09102 -0.00002 -0.00007 0.00007 0.00000 2.09102 A83 2.09172 0.00002 -0.00001 0.00018 0.00017 2.09189 A84 3.14100 0.00006 0.00033 0.00204 0.00237 3.14337 A85 3.14159 0.00000 0.00001 0.00003 0.00004 3.14163 D1 0.00580 0.00002 0.00040 0.00021 0.00061 0.00641 D2 -3.13784 -0.00001 0.00011 -0.00029 -0.00019 -3.13803 D3 -0.00586 -0.00001 -0.00061 0.00025 -0.00036 -0.00622 D4 3.12603 0.00000 -0.00018 0.00024 0.00006 3.12609 D5 -2.89543 0.00001 0.00213 -0.00282 -0.00070 -2.89612 D6 -0.81628 -0.00007 0.00155 -0.00221 -0.00067 -0.81694 D7 1.30575 -0.00006 0.00164 -0.00255 -0.00090 1.30484 D8 3.02822 0.00003 0.00059 -0.00017 0.00043 3.02864 D9 0.01345 0.00004 0.00081 0.00002 0.00083 0.01428 D10 -1.02175 0.00003 0.00002 0.00040 0.00042 -1.02133 D11 1.05604 -0.00002 -0.00019 0.00021 0.00002 1.05606 D12 3.12525 0.00002 -0.00011 0.00045 0.00034 3.12559 D13 1.96437 0.00001 -0.00026 0.00018 -0.00008 1.96428 D14 -2.24103 -0.00003 -0.00047 -0.00001 -0.00049 -2.24151 D15 -0.17181 0.00000 -0.00039 0.00022 -0.00017 -0.17198 D16 -0.01921 -0.00004 -0.00093 0.00001 -0.00092 -0.02013 D17 3.12910 -0.00002 -0.00009 -0.00047 -0.00056 3.12854 D18 -3.01823 -0.00002 -0.00065 0.00019 -0.00045 -3.01868 D19 0.13008 0.00001 0.00019 -0.00028 -0.00009 0.12999 D20 -0.00395 -0.00001 -0.00007 -0.00060 -0.00068 -0.00462 D21 3.13978 0.00001 0.00023 -0.00008 0.00015 3.13994 D22 -0.00078 0.00000 -0.00042 0.00082 0.00040 -0.00038 D23 -3.13457 -0.00000 0.00006 -0.00001 0.00005 -3.13452 D24 -0.00373 -0.00002 -0.00046 -0.00003 -0.00049 -0.00422 D25 3.13242 -0.00001 -0.00018 -0.00014 -0.00032 3.13209 D26 0.01561 0.00003 0.00059 -0.00001 0.00058 0.01619 D27 -3.13308 0.00000 -0.00029 0.00049 0.00020 -3.13288 D28 -0.00729 -0.00000 -0.00007 0.00003 -0.00004 -0.00733 D29 3.13987 -0.00001 -0.00035 0.00014 -0.00021 3.13965 D30 -0.93031 0.00003 0.00491 0.00028 0.00518 -0.92512 D31 1.22275 0.00003 0.00450 0.00088 0.00538 1.22813 D32 -3.01038 -0.00001 0.00432 0.00050 0.00482 -3.00557 D33 -2.99670 0.00005 0.00556 -0.00063 0.00493 -2.99177 D34 -0.84364 0.00006 0.00515 -0.00003 0.00512 -0.83852 D35 1.20641 0.00001 0.00497 -0.00041 0.00456 1.21097 D36 1.16349 0.00003 0.00500 0.00037 0.00537 1.16886 D37 -2.96664 0.00003 0.00459 0.00098 0.00556 -2.96108 D38 -0.91659 -0.00001 0.00441 0.00059 0.00500 -0.91159 D39 1.29075 -0.00007 -0.00063 -0.00060 -0.00123 1.28952 D40 -0.78982 -0.00005 -0.00037 -0.00077 -0.00114 -0.79095 D41 -2.90105 -0.00006 -0.00042 -0.00067 -0.00109 -2.90214 D42 -2.94503 -0.00000 -0.00137 0.00098 -0.00039 -2.94542 D43 1.25759 0.00002 -0.00110 0.00081 -0.00029 1.25730 D44 -0.85365 0.00001 -0.00116 0.00092 -0.00024 -0.85389 D45 -0.83215 -0.00001 -0.00058 -0.00033 -0.00091 -0.83306 D46 -2.91271 0.00002 -0.00031 -0.00050 -0.00081 -2.91353 D47 1.25923 0.00001 -0.00037 -0.00040 -0.00076 1.25847 D48 -3.04384 0.00006 0.00064 -0.00008 0.00056 -3.04327 D49 0.09866 0.00006 0.00012 0.00063 0.00075 0.09942 D50 1.18169 -0.00007 0.00076 -0.00107 -0.00031 1.18138 D51 -1.95899 -0.00007 0.00024 -0.00036 -0.00012 -1.95911 D52 -0.93739 0.00002 0.00044 -0.00011 0.00033 -0.93706 D53 2.20512 0.00002 -0.00009 0.00060 0.00051 2.20563 D54 1.10707 -0.00001 -0.00063 0.00047 -0.00016 1.10691 D55 -0.99389 -0.00002 -0.00070 0.00049 -0.00020 -0.99410 D56 -3.08616 -0.00003 -0.00070 0.00026 -0.00044 -3.08660 D57 -1.06184 0.00000 -0.00007 -0.00026 -0.00033 -1.06217 D58 3.12038 -0.00001 -0.00014 -0.00024 -0.00037 3.12001 D59 1.02811 -0.00002 -0.00014 -0.00047 -0.00061 1.02751 D60 -3.12785 0.00002 -0.00020 0.00008 -0.00012 -3.12797 D61 1.05437 0.00001 -0.00027 0.00011 -0.00016 1.05421 D62 -1.03790 -0.00000 -0.00027 -0.00012 -0.00039 -1.03829 D63 1.86437 -0.00006 0.00028 -0.00169 -0.00141 1.86295 D64 -1.27951 -0.00008 -0.00005 -0.00225 -0.00230 -1.28181 D65 -2.25479 0.00003 0.00004 -0.00103 -0.00099 -2.25578 D66 0.88453 0.00000 -0.00029 -0.00159 -0.00188 0.88265 D67 -0.17118 0.00001 0.00040 -0.00126 -0.00085 -0.17204 D68 2.96813 -0.00001 0.00008 -0.00182 -0.00174 2.96639 D69 0.00709 0.00001 0.00011 0.00022 0.00033 0.00742 D70 3.14002 0.00001 -0.00019 0.00052 0.00033 3.14034 D71 -3.13537 0.00002 0.00061 -0.00046 0.00015 -3.13522 D72 -0.00245 0.00001 0.00031 -0.00016 0.00015 -0.00230 D73 3.14115 -0.00001 0.00018 -0.00075 -0.00057 3.14058 D74 0.00848 -0.00001 0.00030 -0.00090 -0.00061 0.00787 D75 0.00041 -0.00002 -0.00031 -0.00008 -0.00039 0.00002 D76 -3.13225 -0.00002 -0.00020 -0.00023 -0.00043 -3.13268 D77 3.13587 -0.00001 -0.00041 0.00054 0.00013 3.13600 D78 -0.00407 -0.00000 -0.00029 0.00042 0.00013 -0.00394 D79 0.00282 0.00000 -0.00012 0.00025 0.00013 0.00295 D80 -3.13712 0.00000 -0.00000 0.00013 0.00013 -3.13699 D81 0.00107 0.00001 0.00013 0.00021 0.00034 0.00141 D82 -3.13970 0.00000 0.00017 -0.00019 -0.00003 -3.13973 D83 3.13360 0.00001 0.00001 0.00036 0.00037 3.13397 D84 -0.00718 0.00000 0.00005 -0.00004 0.00001 -0.00717 D85 0.00509 0.00001 0.00071 -0.00065 0.00007 0.00515 D86 -3.12579 -0.00001 0.00024 -0.00064 -0.00040 -3.12619 D87 3.13822 0.00002 0.00019 0.00025 0.00044 3.13866 D88 0.00735 -0.00000 -0.00029 0.00026 -0.00003 0.00732 D89 -2.95272 -0.00001 -0.00005 -0.00027 -0.00032 -2.95304 D90 0.18857 0.00000 -0.00002 0.00009 0.00006 0.18863 D91 0.19765 -0.00001 0.00049 -0.00120 -0.00071 0.19694 D92 -2.94424 -0.00000 0.00052 -0.00084 -0.00032 -2.94457 D93 3.14079 0.00001 -0.00005 0.00029 0.00024 3.14103 D94 -0.00117 -0.00001 -0.00009 -0.00011 -0.00019 -0.00137 D95 -0.00247 0.00001 -0.00017 0.00041 0.00024 -0.00223 D96 3.13875 -0.00001 -0.00020 0.00001 -0.00019 3.13856 D97 3.14053 -0.00002 0.00005 -0.00052 -0.00047 3.14006 D98 -0.00068 0.00000 0.00008 -0.00011 -0.00003 -0.00072 D99 -0.00186 -0.00001 0.00001 -0.00012 -0.00011 -0.00197 D100 3.14011 0.00001 0.00004 0.00028 0.00032 3.14043 D101 -3.13355 0.00001 0.00002 0.00026 0.00028 -3.13326 D102 0.02134 0.00000 0.00002 0.00031 0.00032 0.02166 D103 0.00835 -0.00000 -0.00001 -0.00009 -0.00010 0.00825 D104 -3.11995 -0.00001 -0.00001 -0.00005 -0.00006 -3.12001 D105 3.13530 -0.00001 -0.00002 -0.00028 -0.00030 3.13500 D106 -0.00345 -0.00001 -0.00001 -0.00031 -0.00032 -0.00377 D107 -0.00659 0.00000 0.00000 0.00007 0.00008 -0.00651 D108 3.13784 0.00000 0.00001 0.00004 0.00006 3.13790 D109 -0.00463 0.00000 0.00000 0.00008 0.00009 -0.00454 D110 -3.13940 -0.00000 0.00001 -0.00001 0.00000 -3.13940 D111 3.12384 0.00000 0.00001 0.00004 0.00005 3.12389 D112 -0.01093 0.00000 0.00001 -0.00005 -0.00004 -0.01097 D113 0.00116 -0.00000 -0.00000 -0.00005 -0.00005 0.00111 D114 -3.13884 0.00000 0.00000 0.00003 0.00004 -3.13881 D115 3.13987 -0.00000 -0.00001 -0.00001 -0.00003 3.13985 D116 -0.00013 0.00000 -0.00001 0.00007 0.00006 -0.00007 D117 -0.00092 -0.00000 -0.00000 -0.00006 -0.00006 -0.00098 D118 -3.13914 -0.00000 -0.00000 -0.00018 -0.00018 -3.13932 D119 3.13388 0.00000 -0.00001 0.00004 0.00003 3.13391 D120 -0.00433 -0.00000 -0.00001 -0.00008 -0.00009 -0.00443 D121 0.00265 0.00000 0.00000 0.00004 0.00004 0.00269 D122 3.14087 0.00000 -0.00000 0.00016 0.00016 3.14103 D123 -3.14053 -0.00000 -0.00000 -0.00004 -0.00005 -3.14057 D124 -0.00231 0.00000 -0.00000 0.00008 0.00007 -0.00224 Item Value Threshold Converged? Maximum Force 0.000328 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.024377 0.000006 NO RMS Displacement 0.005404 0.000004 NO Predicted change in Energy=-2.294696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755557 -1.554638 2.611409 2 9 0 -3.551173 -0.923720 1.742687 3 9 0 -6.942561 -0.985123 -1.480562 4 8 0 -0.785685 0.302741 -1.227483 5 7 0 -2.199390 2.004721 0.779629 6 7 0 1.568739 -1.038184 0.238221 7 7 0 -1.989766 2.742007 -0.330543 8 7 0 -3.824047 3.467797 0.759329 9 7 0 8.694738 0.787872 -1.727109 10 6 0 -1.506528 -0.181460 -0.120026 11 6 0 -0.867908 -1.539885 0.288127 12 6 0 -1.384573 0.833340 1.042099 13 6 0 -2.977148 -0.398640 -0.489276 14 6 0 -0.782977 -2.492942 -0.906715 15 6 0 0.497877 -1.351799 0.897835 16 6 0 -3.933426 -0.764102 0.456211 17 6 0 -3.424258 -0.239069 -1.801492 18 6 0 2.667840 -0.934043 1.067195 19 6 0 -5.269791 -0.967290 0.159392 20 6 0 -4.757047 -0.433946 -2.153111 21 6 0 -3.301947 2.439885 1.407760 22 6 0 2.413986 -1.176515 2.389752 23 6 0 -5.654746 -0.794802 -1.161526 24 6 0 3.972671 -0.573978 0.481199 25 6 0 -2.987765 3.608395 -0.298120 26 6 0 5.157138 -0.670605 1.223699 27 6 0 4.032617 -0.125753 -0.844533 28 6 0 6.374364 -0.319227 0.662144 29 6 0 5.245448 0.226635 -1.417388 30 6 0 6.419730 0.131608 -0.662639 31 6 0 7.680464 0.494892 -1.251305 32 1 0 -1.520441 -1.971494 1.054332 33 1 0 -0.339692 1.142250 1.125020 34 1 0 -1.714834 0.407924 1.989670 35 1 0 -0.123300 -2.075121 -1.667882 36 1 0 -1.772603 -2.651856 -1.341099 37 1 0 -0.384144 -3.457613 -0.585957 38 1 0 -1.025077 1.238687 -1.346144 39 1 0 -2.700470 0.036683 -2.559370 40 1 0 -5.978316 -1.246743 0.928840 41 1 0 -5.101123 -0.311066 -3.172816 42 1 0 -3.670606 1.987379 2.317881 43 1 0 3.092642 -1.146154 3.229210 44 1 0 -3.108697 4.365093 -1.059871 45 1 0 5.134611 -1.034401 2.245158 46 1 0 3.115362 -0.055435 -1.417138 47 1 0 7.288929 -0.397225 1.238995 48 1 0 5.288923 0.575739 -2.442913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438543 0.000000 3 F 8.736681 4.679168 0.000000 4 O 4.534576 4.239580 6.295217 0.000000 5 N 4.975557 3.366090 6.045271 2.987272 0.000000 6 N 2.561251 5.337604 8.683274 3.080533 4.873519 7 N 5.886683 4.491528 6.304301 2.864321 1.349078 8 N 7.044702 4.508533 5.879688 4.816290 2.186439 9 N 9.345623 12.842561 15.739422 9.505967 11.244842 10 C 3.803075 2.863777 5.661041 1.407312 2.463498 11 C 2.834342 3.113730 6.351175 2.387280 3.818200 12 C 3.570060 2.876150 6.368819 2.406493 1.450845 13 C 4.988353 2.363656 4.129299 2.416484 2.826866 14 C 3.952809 4.140616 6.367362 2.814026 5.007889 15 C 1.744671 4.158345 7.819933 2.983624 4.307603 16 C 5.220765 1.351523 3.585364 3.725756 3.282965 17 C 6.218945 3.611933 3.610824 2.754108 3.632779 18 C 2.535066 6.255599 9.942509 4.326895 5.692886 19 C 6.531630 2.337171 2.342632 4.862469 4.317975 20 C 7.371933 4.107463 2.352146 4.143815 4.592349 21 C 5.819650 3.389414 5.772968 4.224153 1.341473 22 C 1.715370 6.005474 10.127237 5.050791 5.830608 23 C 7.476922 3.588327 1.340326 4.991663 4.852308 24 C 3.981119 7.636877 11.097740 5.131294 6.695751 25 C 7.009616 5.002237 6.175677 4.079243 2.086827 26 C 4.699060 8.727434 12.402204 6.501757 7.840476 27 C 4.972361 8.052598 11.027130 4.852453 6.783416 28 C 6.074279 10.002464 13.504633 7.431275 8.883906 29 C 6.289933 9.417534 12.248262 6.034603 7.963296 30 C 6.756158 10.311073 13.433797 7.229547 8.937445 31 C 8.189961 11.710086 14.699519 8.468363 10.198813 32 H 2.788983 2.386532 6.066135 3.304344 4.043107 33 H 3.268353 3.868250 7.410307 2.537313 2.078852 34 H 3.215749 2.281757 6.427458 3.350292 2.061250 35 H 4.399502 4.970716 6.908365 2.507376 5.190912 36 H 4.818485 3.957209 5.433776 3.117139 5.134524 37 H 3.891450 4.676887 7.065858 3.835759 5.915829 38 H 5.160964 4.538506 6.322975 0.973337 2.546513 39 H 6.419764 4.489294 4.494803 2.347575 3.908089 40 H 6.947725 2.580254 2.608339 5.832156 4.987441 41 H 8.324928 5.190362 2.590169 4.773267 5.422614 42 H 5.676527 2.969782 5.828347 4.871384 2.128614 43 H 2.451632 6.811718 11.086622 6.082995 6.628277 44 H 7.965800 6.001804 6.595476 4.682647 3.127612 45 H 4.425031 8.701010 12.638888 6.992646 8.072893 46 H 4.903618 7.428398 10.100998 3.922044 6.108732 47 H 6.775549 10.864562 14.500928 8.471886 9.798395 48 H 7.115903 9.895197 12.368170 6.201022 8.276569 6 7 8 9 10 6 N 0.000000 7 N 5.222671 0.000000 8 N 7.046812 2.253703 0.000000 9 N 7.614254 10.951149 13.041639 0.000000 10 C 3.212411 2.970605 4.411489 10.372471 0.000000 11 C 2.488261 4.469443 5.834181 10.046086 1.555552 12 C 3.587600 2.427636 3.601577 10.452899 1.547652 13 C 4.647941 3.296025 4.150372 11.797160 1.531743 14 C 2.992953 5.403055 6.895957 10.062995 2.546636 15 C 1.296221 4.945354 6.475084 8.868881 2.534438 16 C 5.513299 4.085290 4.244150 12.909146 2.561514 17 C 5.452434 3.620535 4.523106 12.162656 2.551144 18 C 1.380603 6.095926 7.849559 6.862698 4.404682 19 C 6.839352 4.975689 4.703201 14.200266 3.854575 20 C 6.789634 4.589801 4.957458 13.513875 3.842272 21 C 6.098227 2.198816 1.322745 12.509077 3.525495 22 C 2.315742 6.492137 7.946129 7.762423 4.760205 23 C 7.361878 5.160583 5.021044 14.447575 4.320719 24 C 2.460369 6.870614 8.786473 5.387873 5.526044 25 C 6.529937 1.321999 1.355483 12.102819 4.072933 26 C 3.739371 8.070925 9.899682 4.832084 6.815373 27 C 2.841758 6.690092 8.787101 4.832082 5.586604 28 C 4.877566 8.961878 10.879273 3.509748 7.920810 29 C 4.225991 7.736708 9.874157 3.508349 6.887589 30 C 5.070708 8.811589 10.866790 2.596043 7.950976 31 C 6.474735 9.970490 12.051331 1.158006 9.281060 32 H 3.328684 4.935102 5.914348 10.940768 2.140918 33 H 3.030316 2.720409 4.205072 9.480567 2.159596 34 H 3.992575 3.302562 3.914759 11.059747 2.200359 35 H 2.751629 5.336375 7.093012 9.271355 2.809828 36 H 4.032711 5.492007 6.787516 11.024789 2.768514 37 H 3.216622 6.409254 7.848823 10.087243 3.494283 38 H 3.797662 2.054761 4.151648 9.737719 1.937003 39 H 5.216128 3.576527 4.903950 11.450227 2.724607 40 H 7.581456 5.779680 5.186183 15.049659 4.715064 41 H 7.526681 5.203875 5.601115 13.914866 4.717779 42 H 6.397636 3.226272 2.155056 13.065316 3.915416 43 H 3.358564 7.322602 8.673490 7.725868 5.770648 44 H 7.263529 2.101984 2.150896 12.351631 4.911355 45 H 4.091852 8.464764 10.135829 5.636851 7.101150 46 H 2.469424 5.921883 8.081186 5.651255 4.802109 47 H 5.842341 9.920302 11.775682 3.489775 8.902447 48 H 4.861379 7.882522 10.082886 3.486682 7.221310 11 12 13 14 15 11 C 0.000000 12 C 2.543150 0.000000 13 C 2.521049 2.529660 0.000000 14 C 1.530745 3.901788 3.061820 0.000000 15 C 1.507478 2.887778 3.861139 2.489819 0.000000 16 C 3.166622 3.064594 1.393548 3.843408 4.491867 17 C 3.548740 3.660108 1.395451 3.585657 4.889548 18 C 3.670900 4.421122 5.880064 4.270202 2.216290 19 C 4.440834 4.372226 2.449560 4.857541 5.827448 20 C 4.723150 4.815492 2.436726 4.646095 6.145319 21 C 4.797572 2.528047 3.429500 6.002899 5.392176 22 C 3.914038 4.503858 6.161024 4.777055 2.434751 23 C 5.056724 5.073577 2.788977 5.165534 6.511988 24 C 4.939783 5.567334 7.019441 5.312713 3.585078 25 C 5.598416 3.473808 4.011606 6.515964 6.179282 26 C 6.158907 6.714820 8.317143 6.568451 4.720056 27 C 5.224734 5.815943 7.024065 5.366321 4.127157 28 C 7.353938 7.853272 9.422466 7.642898 5.971169 29 C 6.588058 7.097489 8.298401 6.633159 5.512816 30 C 7.537076 8.019084 9.413424 7.669865 6.301104 31 C 8.921033 9.356770 10.722117 8.981967 7.721310 32 H 1.095059 2.808149 2.641702 2.159043 2.117102 33 H 2.858890 1.092739 3.454920 4.187968 2.640723 34 H 2.721487 1.089927 2.896403 4.203859 3.030647 35 H 2.160299 4.170606 3.513425 1.090469 2.737145 36 H 2.170099 4.239905 2.693235 1.092384 3.443553 37 H 2.162344 4.697201 4.011275 1.092036 2.722876 38 H 3.227385 2.448929 2.688056 3.765205 3.750394 39 H 3.735250 3.916226 2.133389 3.578694 4.910150 40 H 5.158751 5.044011 3.425980 5.649232 6.477119 41 H 5.604305 5.734799 3.423496 5.342488 7.000152 42 H 4.941316 2.861009 3.748880 6.229743 5.526562 43 H 4.948833 5.361651 7.157392 5.825817 3.494339 44 H 6.458096 4.456923 4.799588 7.243278 7.037247 45 H 6.333697 6.887348 8.583820 6.861450 4.838938 46 H 4.580171 5.204535 6.172309 4.625908 3.727048 47 H 8.291189 8.762573 10.410536 8.611142 6.866293 48 H 7.059818 7.533075 8.549506 6.974574 6.150620 16 17 18 19 20 16 C 0.000000 17 C 2.373212 0.000000 18 C 6.631659 6.769491 0.000000 19 C 1.383929 2.789510 7.989443 0.000000 20 C 2.756069 1.392098 8.108601 2.427968 0.000000 21 C 3.401433 4.182232 6.865693 4.127915 4.801669 22 C 6.648181 7.247788 1.368354 8.003669 8.521310 23 C 2.362405 2.386099 8.616961 1.386638 1.385396 24 C 7.908422 7.748381 1.474999 9.256422 9.119603 25 C 4.536741 4.153749 7.381307 5.133600 4.786634 26 C 9.123385 9.109247 2.508087 10.485306 10.476159 27 C 8.096745 7.518883 2.484080 9.394193 8.891881 28 C 10.319441 10.103907 3.778940 11.673008 11.482471 29 C 9.420386 8.690698 3.763561 10.699624 10.051247 30 C 10.451888 9.916577 4.266687 11.769801 11.289894 31 C 11.806063 11.142543 5.704708 13.108667 12.504706 32 H 2.763701 3.844678 4.314878 3.983336 4.809091 33 H 4.122670 4.470690 3.655077 5.448713 5.722199 34 H 2.940628 4.208758 4.675433 4.228339 5.208304 35 H 4.554954 3.779585 4.071015 5.572485 4.939688 36 H 3.385720 2.959978 5.335569 4.161678 3.805968 37 H 4.575862 4.591170 4.291378 5.534148 5.542635 38 H 3.964611 2.854326 4.917581 5.015035 4.168512 39 H 3.354872 1.083645 6.550803 3.873118 2.148499 40 H 2.153577 3.872122 8.652915 1.082659 3.413291 41 H 3.839088 2.167392 8.872574 3.400396 1.083184 42 H 3.332497 4.689029 7.090474 3.993312 5.199321 43 H 7.563142 8.282557 2.213540 8.909886 9.544330 44 H 5.411777 4.674173 8.122415 5.881432 5.190666 45 H 9.246767 9.500641 2.735439 10.611621 10.842057 46 H 7.327828 6.553479 2.672852 8.580660 7.915791 47 H 11.255603 11.137412 4.655336 12.617922 12.514522 48 H 9.759704 8.774672 4.633614 10.983596 10.100741 21 22 23 24 25 21 C 0.000000 22 C 6.834804 0.000000 23 C 4.753956 8.823928 0.000000 24 C 7.928553 2.536755 9.769056 0.000000 25 C 2.091447 7.700580 5.219808 8.157649 0.000000 26 C 9.014719 3.023328 11.072559 1.401288 9.325514 27 C 8.090189 3.766254 9.715612 1.400738 7.970458 28 C 10.089581 4.405016 12.175854 2.421936 10.197930 29 C 9.270270 4.947759 10.950937 2.421895 8.970778 30 C 10.204200 5.203293 12.120235 2.791830 10.036030 31 C 11.465905 6.617151 13.397730 4.229868 11.154083 32 H 4.770633 4.230255 4.836021 5.697000 5.925987 33 H 3.246345 3.815621 6.101660 4.685767 3.888378 34 H 2.643182 4.440458 5.186471 5.965512 4.134894 35 H 6.320495 4.869261 5.700220 4.863019 6.510281 36 H 5.985061 5.798570 4.307195 6.375462 6.461824 37 H 6.875243 4.678439 5.933049 5.332543 7.535924 38 H 3.769748 5.622924 5.059940 5.621603 3.250540 39 H 4.677101 7.219648 3.372400 7.358585 4.237088 40 H 4.580780 8.518798 2.163002 9.983743 5.832769 41 H 5.637947 9.389783 2.141445 9.785432 5.300220 42 H 1.081199 6.858400 4.876845 8.267625 3.152368 43 H 7.554344 1.079901 9.793814 2.941667 8.486409 44 H 3.135757 8.550400 5.754756 8.770125 1.080501 45 H 9.162282 2.728169 11.316939 2.161862 9.695195 46 H 7.442347 4.030032 8.804930 2.146520 7.205832 47 H 10.965597 5.069182 13.170394 3.406327 11.136343 48 H 9.597176 5.889848 11.103343 3.406582 9.071974 26 27 28 29 30 26 C 0.000000 27 C 2.416402 0.000000 28 C 1.385803 2.791288 0.000000 29 C 2.790731 1.386830 2.428347 0.000000 30 C 2.407479 2.407826 1.400128 1.399148 0.000000 31 C 3.721720 3.722559 2.455601 2.455371 1.438038 32 H 6.805224 6.152147 8.075379 7.531164 8.391504 33 H 5.788897 4.960248 6.886851 6.204513 7.064482 34 H 6.998139 6.430452 8.229593 7.751544 8.560504 35 H 6.181985 4.663645 7.122628 5.846733 6.977923 36 H 7.650154 6.350461 8.707883 7.585814 8.678842 37 H 6.461276 5.538586 7.555440 6.779179 7.692925 38 H 6.961988 5.262469 7.823813 6.352072 7.557643 39 H 8.749507 6.949929 9.636256 8.029808 9.315828 40 H 11.154247 10.228404 12.390324 11.560645 12.575540 41 H 11.166492 9.427643 12.099330 10.508196 11.799449 42 H 9.283921 8.591033 10.438550 9.825908 10.683739 43 H 2.917254 4.303506 4.247745 5.301886 5.277185 44 H 9.944696 8.438746 10.716186 9.329866 10.434132 45 H 1.084543 3.403854 2.134102 3.875143 3.386205 46 H 3.394305 1.083595 3.874803 2.148681 3.394570 47 H 2.149302 3.875352 1.084098 3.409015 2.156706 48 H 3.874892 2.150631 3.408890 1.084189 2.155308 31 32 33 34 35 31 C 0.000000 32 H 9.800800 0.000000 33 H 8.389809 3.330851 0.000000 34 H 9.938969 2.564035 1.782659 0.000000 35 H 8.226617 3.061567 4.265982 4.698529 0.000000 36 H 9.963461 2.502912 4.746601 4.523230 1.777530 37 H 9.005714 2.488025 4.907969 4.831870 1.774791 38 H 8.737773 4.038927 2.566263 3.506221 3.449354 39 H 10.473050 4.299312 4.513344 4.669374 3.449098 40 H 13.940896 4.518147 6.126978 4.694737 6.458358 41 H 12.950318 5.783345 6.576834 6.215719 5.491397 42 H 11.992222 4.678936 3.637602 2.535240 6.706236 43 H 6.619378 5.166412 4.630910 5.202254 5.931844 44 H 11.463904 6.866203 4.777850 5.186689 7.124510 45 H 4.587522 6.825389 5.996708 7.004318 6.636310 46 H 4.601143 5.591969 4.453584 5.928898 3.825041 47 H 2.674092 8.950834 7.783240 9.070806 8.136732 48 H 2.673187 8.067624 6.688228 8.290270 6.076174 36 37 38 39 40 36 H 0.000000 37 H 1.774063 0.000000 38 H 3.961710 4.800407 0.000000 39 H 3.094086 4.633554 2.392419 0.000000 40 H 4.981464 6.203008 5.990617 4.955710 0.000000 41 H 4.462458 6.232373 4.727855 2.502075 4.297504 42 H 6.205889 6.991498 4.580878 5.341718 4.208861 43 H 6.842914 5.655651 6.601284 8.274473 9.358637 44 H 7.148554 8.297139 3.768002 4.598943 6.609266 45 H 7.949025 6.659117 7.483725 9.253064 11.192628 46 H 5.535286 4.950982 4.338552 5.927654 9.466668 47 H 9.687704 8.460052 8.858998 10.695977 13.298032 48 H 7.841972 7.204159 6.442748 8.008405 11.901296 41 42 43 44 45 41 H 0.000000 42 H 6.121845 0.000000 43 H 10.431735 7.509399 0.000000 44 H 5.504613 4.168750 9.339521 0.000000 45 H 11.603788 9.309580 2.269468 10.393742 0.000000 46 H 8.405854 8.010794 4.772707 7.642488 4.295131 47 H 13.152371 11.267729 4.704325 11.665122 2.461593 48 H 10.453336 10.243586 6.321515 9.316224 4.959271 46 47 48 46 H 0.000000 47 H 4.958883 0.000000 48 H 2.484948 4.301526 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895140 0.0617835 0.0598232 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.8826613931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000426 -0.000101 0.000881 Rot= 1.000000 0.000063 -0.000027 0.000019 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2311 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 821 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192610 A.U. after 8 cycles NFock= 8 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 0.000008407 0.000010591 0.000000932 2 9 -0.000027425 0.000000858 0.000006818 3 9 0.000012738 0.000002631 0.000004420 4 8 0.000093649 -0.000020250 0.000043544 5 7 -0.000003256 0.000011213 -0.000072485 6 7 -0.000026755 0.000045876 -0.000034950 7 7 0.000059724 -0.000010913 -0.000012200 8 7 -0.000048966 0.000009915 0.000029967 9 7 0.000063167 -0.000003201 0.000044235 10 6 -0.000052520 0.000033549 0.000001152 11 6 0.000005982 -0.000046841 0.000003949 12 6 0.000021648 0.000026969 0.000036930 13 6 0.000009929 -0.000017581 -0.000046565 14 6 -0.000007571 -0.000000506 -0.000019845 15 6 -0.000014009 -0.000049768 0.000032392 16 6 -0.000068900 -0.000027432 0.000007891 17 6 -0.000015880 -0.000001169 -0.000029591 18 6 -0.000002790 -0.000024616 0.000010591 19 6 0.000050854 -0.000000235 0.000054715 20 6 0.000003293 0.000005009 0.000000268 21 6 -0.000014461 0.000012995 0.000029917 22 6 0.000006095 0.000000938 -0.000012507 23 6 -0.000020470 0.000007167 -0.000033414 24 6 0.000012564 -0.000007348 0.000030273 25 6 0.000005654 -0.000042913 0.000045367 26 6 0.000036476 -0.000009206 0.000040407 27 6 0.000024732 0.000032749 -0.000093164 28 6 -0.000011238 -0.000024361 0.000057978 29 6 -0.000027834 0.000008155 -0.000038839 30 6 0.000047534 -0.000004063 0.000038118 31 6 -0.000139752 0.000016547 -0.000098556 32 1 0.000026353 0.000023365 -0.000022148 33 1 -0.000000903 0.000001272 0.000008736 34 1 0.000015893 0.000019367 -0.000016439 35 1 0.000001405 -0.000003683 -0.000007996 36 1 0.000006901 0.000008673 0.000001946 37 1 -0.000007689 0.000011956 -0.000001158 38 1 -0.000041682 -0.000003961 0.000007268 39 1 -0.000007947 0.000007606 0.000004974 40 1 -0.000013255 -0.000004247 0.000003605 41 1 -0.000004096 0.000003391 -0.000011504 42 1 0.000006837 0.000004722 0.000001608 43 1 0.000009314 -0.000007301 0.000006279 44 1 0.000006674 -0.000009058 0.000004787 45 1 0.000003274 0.000005222 -0.000007432 46 1 0.000029577 0.000006937 0.000001344 47 1 -0.000002425 -0.000006133 0.000012066 48 1 -0.000008850 0.000007111 -0.000013683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139752 RMS 0.000030265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152248 RMS 0.000022868 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= -1.35D-06 DEPred=-2.29D-06 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.3797D-01 5.0465D-02 Trust test= 5.90D-01 RLast= 1.68D-02 DXMaxT set to 3.20D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00326 0.00396 0.00554 0.00677 0.00925 Eigenvalues --- 0.00982 0.01092 0.01264 0.01470 0.01490 Eigenvalues --- 0.01579 0.01704 0.01724 0.01779 0.01918 Eigenvalues --- 0.02043 0.02099 0.02104 0.02149 0.02154 Eigenvalues --- 0.02180 0.02184 0.02186 0.02196 0.02207 Eigenvalues --- 0.02211 0.02216 0.02237 0.02240 0.02271 Eigenvalues --- 0.02275 0.02286 0.02398 0.02470 0.02497 Eigenvalues --- 0.02551 0.02683 0.02767 0.03924 0.04895 Eigenvalues --- 0.05012 0.05453 0.05642 0.05671 0.05720 Eigenvalues --- 0.06005 0.06748 0.07522 0.09167 0.12566 Eigenvalues --- 0.14244 0.15885 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16022 0.16055 0.16181 0.16853 Eigenvalues --- 0.17198 0.18759 0.19920 0.21884 0.22181 Eigenvalues --- 0.22510 0.22587 0.23257 0.23548 0.23803 Eigenvalues --- 0.24143 0.24387 0.24617 0.24873 0.24987 Eigenvalues --- 0.25000 0.25000 0.25139 0.25601 0.26688 Eigenvalues --- 0.27797 0.28074 0.28691 0.29278 0.29690 Eigenvalues --- 0.30107 0.31802 0.32669 0.33845 0.34326 Eigenvalues --- 0.34458 0.34568 0.34610 0.34840 0.35195 Eigenvalues --- 0.35358 0.35462 0.35482 0.35514 0.35565 Eigenvalues --- 0.35624 0.35705 0.35845 0.35991 0.36067 Eigenvalues --- 0.36786 0.38890 0.39848 0.41898 0.42472 Eigenvalues --- 0.42983 0.43461 0.45106 0.45627 0.46346 Eigenvalues --- 0.46602 0.46864 0.47176 0.47465 0.47623 Eigenvalues --- 0.47950 0.48131 0.49179 0.49464 0.52361 Eigenvalues --- 0.52808 0.53408 0.54897 0.56642 0.60315 Eigenvalues --- 0.62075 0.65502 1.29401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.39202468D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90437 0.24264 -0.10727 -0.03772 0.00760 RFO-DIIS coefs: -0.00549 -0.00414 Iteration 1 RMS(Cart)= 0.00236431 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000251 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 3.29695 -0.00000 -0.00006 0.00003 -0.00003 3.29692 R2 3.24158 0.00000 0.00002 0.00009 0.00011 3.24168 R3 2.55401 -0.00000 -0.00001 0.00005 0.00004 2.55405 R4 2.53285 -0.00001 0.00001 -0.00010 -0.00009 2.53276 R5 2.65943 -0.00002 0.00002 -0.00003 -0.00001 2.65942 R6 1.83934 0.00000 0.00001 0.00000 0.00001 1.83935 R7 2.54939 -0.00004 -0.00001 0.00005 0.00004 2.54942 R8 2.74170 -0.00002 0.00006 -0.00016 -0.00009 2.74161 R9 2.53502 0.00003 -0.00001 0.00004 0.00003 2.53505 R10 2.44950 0.00003 -0.00001 -0.00002 -0.00002 2.44948 R11 2.60896 0.00003 -0.00006 0.00003 -0.00002 2.60894 R12 2.49822 0.00001 0.00002 -0.00001 0.00001 2.49823 R13 2.49963 -0.00002 -0.00001 -0.00004 -0.00005 2.49958 R14 2.56149 0.00003 -0.00005 0.00004 -0.00001 2.56148 R15 2.18831 0.00004 -0.00001 0.00000 -0.00001 2.18830 R16 2.93957 0.00001 -0.00008 0.00021 0.00013 2.93970 R17 2.92464 0.00004 0.00001 0.00006 0.00006 2.92470 R18 2.89457 0.00009 -0.00012 0.00028 0.00016 2.89474 R19 2.89269 0.00000 -0.00007 0.00014 0.00008 2.89276 R20 2.84872 0.00001 -0.00000 0.00004 0.00003 2.84875 R21 2.06936 -0.00004 0.00004 -0.00005 -0.00001 2.06935 R22 2.06498 0.00000 -0.00001 0.00002 0.00001 2.06499 R23 2.05966 -0.00003 0.00003 -0.00008 -0.00005 2.05962 R24 2.63342 0.00008 -0.00005 0.00015 0.00011 2.63353 R25 2.63702 0.00004 -0.00006 0.00006 0.00001 2.63703 R26 2.06069 0.00000 -0.00002 0.00001 -0.00001 2.06068 R27 2.06431 -0.00001 0.00003 -0.00006 -0.00002 2.06428 R28 2.06365 -0.00001 0.00001 -0.00003 -0.00002 2.06363 R29 2.61525 -0.00003 0.00001 -0.00008 -0.00007 2.61518 R30 2.63068 -0.00000 0.00002 -0.00001 0.00001 2.63070 R31 2.04779 -0.00001 0.00001 -0.00000 0.00000 2.04780 R32 2.58581 -0.00000 0.00002 -0.00002 -0.00001 2.58581 R33 2.78734 0.00003 -0.00002 0.00011 0.00008 2.78743 R34 2.62037 0.00004 -0.00002 0.00009 0.00007 2.62044 R35 2.04593 0.00001 -0.00001 0.00003 0.00002 2.04595 R36 2.61802 0.00000 -0.00002 0.00000 -0.00002 2.61800 R37 2.04692 0.00001 -0.00002 0.00003 0.00002 2.04694 R38 2.04317 -0.00001 0.00000 0.00000 0.00001 2.04318 R39 2.04072 0.00001 -0.00002 0.00003 0.00002 2.04073 R40 2.64805 0.00003 -0.00003 0.00003 0.00000 2.64805 R41 2.64701 0.00009 -0.00008 0.00021 0.00013 2.64714 R42 2.04185 -0.00001 -0.00000 0.00001 0.00001 2.04186 R43 2.61879 -0.00003 0.00002 -0.00009 -0.00008 2.61871 R44 2.04949 -0.00001 0.00001 0.00001 0.00002 2.04951 R45 2.62073 -0.00004 0.00004 -0.00010 -0.00006 2.62067 R46 2.04770 -0.00003 0.00002 -0.00006 -0.00004 2.04766 R47 2.64586 0.00007 -0.00005 0.00015 0.00010 2.64596 R48 2.04865 0.00001 -0.00000 0.00003 0.00002 2.04867 R49 2.64401 0.00002 -0.00003 0.00003 -0.00000 2.64400 R50 2.04882 0.00001 -0.00001 0.00005 0.00004 2.04886 R51 2.71750 -0.00004 0.00004 -0.00008 -0.00004 2.71746 A1 1.56105 0.00000 -0.00001 0.00004 0.00002 1.56107 A2 1.87633 -0.00006 0.00001 -0.00020 -0.00019 1.87614 A3 2.09769 -0.00001 0.00009 -0.00008 0.00001 2.09770 A4 1.91319 0.00004 -0.00006 0.00014 0.00008 1.91327 A5 2.26372 -0.00002 -0.00002 -0.00008 -0.00010 2.26363 A6 1.95023 -0.00001 -0.00001 0.00009 0.00008 1.95031 A7 1.79331 -0.00005 0.00001 -0.00002 -0.00001 1.79330 A8 1.79211 -0.00004 -0.00005 0.00022 0.00016 1.79228 A9 1.87198 -0.00003 -0.00001 -0.00007 -0.00008 1.87190 A10 1.90174 -0.00003 0.00011 -0.00042 -0.00032 1.90142 A11 1.92928 0.00001 0.00011 -0.00014 -0.00003 1.92925 A12 1.92116 0.00002 0.00011 -0.00007 0.00004 1.92119 A13 1.91091 -0.00001 -0.00017 0.00024 0.00007 1.91098 A14 1.92798 0.00003 -0.00014 0.00045 0.00031 1.92830 A15 1.94087 -0.00002 -0.00013 0.00014 0.00001 1.94087 A16 1.94886 -0.00000 0.00010 -0.00019 -0.00009 1.94877 A17 1.85787 0.00001 0.00003 -0.00004 -0.00001 1.85786 A18 1.92103 0.00000 0.00001 -0.00006 -0.00005 1.92098 A19 1.91115 0.00000 -0.00005 0.00016 0.00011 1.91126 A20 1.88185 0.00001 0.00006 -0.00002 0.00004 1.88189 A21 1.92762 -0.00002 0.00010 -0.00022 -0.00012 1.92751 A22 1.89917 0.00000 0.00009 -0.00001 0.00008 1.89925 A23 1.87783 -0.00000 -0.00011 0.00011 -0.00001 1.87783 A24 1.89409 0.00000 -0.00001 -0.00010 -0.00011 1.89398 A25 1.95305 0.00002 -0.00008 0.00023 0.00014 1.95319 A26 1.91146 -0.00001 0.00002 -0.00002 0.00000 1.91146 A27 2.13230 0.00005 -0.00016 0.00025 0.00009 2.13240 A28 2.11542 -0.00003 0.00011 -0.00018 -0.00008 2.11534 A29 2.03547 -0.00003 0.00005 -0.00007 -0.00002 2.03545 A30 1.91756 0.00001 -0.00004 -0.00004 -0.00008 1.91747 A31 1.92911 -0.00001 -0.00005 0.00008 0.00003 1.92914 A32 1.91876 -0.00001 0.00003 -0.00003 0.00000 1.91876 A33 1.90310 -0.00000 0.00001 0.00004 0.00005 1.90314 A34 1.89922 -0.00000 0.00002 -0.00003 -0.00000 1.89922 A35 1.89563 0.00001 0.00003 -0.00003 0.00001 1.89564 A36 1.98878 0.00000 0.00003 -0.00008 -0.00005 1.98873 A37 2.11362 0.00005 0.00001 0.00021 0.00022 2.11383 A38 2.18079 -0.00005 -0.00003 -0.00013 -0.00017 2.18062 A39 2.07454 0.00003 -0.00009 0.00014 0.00006 2.07460 A40 2.04871 -0.00004 0.00011 -0.00015 -0.00004 2.04866 A41 2.15991 0.00001 -0.00002 0.00000 -0.00002 2.15989 A42 2.12735 0.00001 -0.00003 0.00005 0.00002 2.12737 A43 2.06321 -0.00000 0.00002 -0.00011 -0.00009 2.06312 A44 2.09259 -0.00001 0.00001 0.00006 0.00007 2.09266 A45 2.00346 -0.00000 0.00000 -0.00002 -0.00002 2.00344 A46 2.07616 0.00005 -0.00006 0.00014 0.00008 2.07624 A47 2.20354 -0.00004 0.00006 -0.00012 -0.00006 2.20348 A48 2.04218 0.00000 -0.00000 0.00003 0.00003 2.04221 A49 2.11461 0.00001 -0.00000 0.00005 0.00005 2.11466 A50 2.12639 -0.00001 0.00001 -0.00009 -0.00008 2.12631 A51 2.06695 -0.00000 0.00000 -0.00000 0.00000 2.06695 A52 2.12471 0.00000 -0.00001 0.00003 0.00003 2.12473 A53 2.09153 0.00000 0.00000 -0.00003 -0.00003 2.09150 A54 1.92512 0.00000 0.00008 -0.00022 -0.00015 1.92498 A55 2.13961 -0.00000 0.00000 0.00010 0.00010 2.13971 A56 2.21843 -0.00000 -0.00007 0.00012 0.00005 2.21847 A57 1.92124 0.00001 -0.00001 -0.00003 -0.00004 1.92120 A58 2.10986 -0.00000 -0.00001 0.00008 0.00007 2.10993 A59 2.25204 -0.00000 0.00002 -0.00005 -0.00003 2.25201 A60 2.06670 -0.00000 -0.00001 -0.00001 -0.00002 2.06668 A61 2.08198 -0.00000 0.00001 0.00003 0.00004 2.08201 A62 2.13451 0.00001 0.00000 -0.00002 -0.00002 2.13449 A63 2.11813 -0.00005 0.00008 -0.00017 -0.00010 2.11803 A64 2.08516 0.00004 -0.00005 0.00010 0.00005 2.08522 A65 2.07989 0.00001 -0.00003 0.00007 0.00004 2.07993 A66 2.00084 0.00005 0.00003 -0.00012 -0.00009 2.00075 A67 2.12488 -0.00004 0.00000 -0.00001 -0.00001 2.12488 A68 2.15745 -0.00002 -0.00004 0.00013 0.00010 2.15755 A69 2.10627 -0.00001 0.00002 -0.00006 -0.00004 2.10624 A70 2.09974 0.00001 -0.00002 0.00002 -0.00000 2.09974 A71 2.07710 0.00000 -0.00000 0.00004 0.00004 2.07714 A72 2.10561 0.00000 -0.00000 -0.00003 -0.00003 2.10558 A73 2.07679 0.00002 -0.00003 0.00003 -0.00000 2.07678 A74 2.10078 -0.00002 0.00004 0.00000 0.00004 2.10082 A75 2.08693 -0.00001 0.00003 -0.00002 0.00002 2.08694 A76 2.10265 -0.00001 0.00002 -0.00004 -0.00001 2.10264 A77 2.09359 0.00002 -0.00006 0.00005 -0.00001 2.09358 A78 2.08737 -0.00003 0.00005 -0.00005 0.00000 2.08737 A79 2.10320 0.00000 -0.00000 0.00000 0.00000 2.10320 A80 2.09262 0.00002 -0.00005 0.00005 -0.00000 2.09262 A81 2.10027 0.00004 -0.00007 0.00008 0.00001 2.10028 A82 2.09102 0.00002 0.00004 0.00003 0.00007 2.09109 A83 2.09189 -0.00005 0.00003 -0.00011 -0.00008 2.09181 A84 3.14337 -0.00015 -0.00042 -0.00499 -0.00541 3.13796 A85 3.14163 -0.00000 -0.00004 -0.00001 -0.00005 3.14157 D1 0.00641 -0.00001 -0.00015 -0.00001 -0.00016 0.00625 D2 -3.13803 -0.00000 0.00013 -0.00010 0.00003 -3.13799 D3 -0.00622 0.00000 0.00018 -0.00014 0.00005 -0.00617 D4 3.12609 0.00001 0.00001 0.00019 0.00020 3.12629 D5 -2.89612 -0.00002 -0.00022 -0.00114 -0.00136 -2.89748 D6 -0.81694 -0.00003 -0.00003 -0.00150 -0.00154 -0.81848 D7 1.30484 -0.00000 -0.00007 -0.00131 -0.00138 1.30347 D8 3.02864 -0.00001 -0.00023 0.00022 -0.00001 3.02863 D9 0.01428 -0.00001 -0.00030 0.00036 0.00006 0.01434 D10 -1.02133 0.00001 -0.00002 0.00069 0.00066 -1.02066 D11 1.05606 0.00000 0.00008 0.00043 0.00051 1.05657 D12 3.12559 -0.00001 0.00009 0.00047 0.00056 3.12615 D13 1.96428 0.00001 0.00006 0.00054 0.00060 1.96488 D14 -2.24151 0.00001 0.00016 0.00028 0.00045 -2.24107 D15 -0.17198 0.00000 0.00017 0.00032 0.00049 -0.17149 D16 -0.02013 0.00001 0.00033 -0.00042 -0.00009 -0.02021 D17 3.12854 0.00001 0.00001 -0.00004 -0.00003 3.12851 D18 -3.01868 0.00000 0.00025 -0.00027 -0.00002 -3.01870 D19 0.12999 0.00000 -0.00008 0.00011 0.00003 0.13002 D20 -0.00462 0.00001 0.00007 0.00016 0.00023 -0.00439 D21 3.13994 0.00000 -0.00022 0.00024 0.00002 3.13996 D22 -0.00038 -0.00001 0.00008 -0.00027 -0.00019 -0.00058 D23 -3.13452 -0.00001 0.00001 -0.00027 -0.00026 -3.13478 D24 -0.00422 0.00001 0.00017 -0.00019 -0.00001 -0.00423 D25 3.13209 0.00001 0.00006 -0.00005 0.00001 3.13210 D26 0.01619 -0.00001 -0.00021 0.00028 0.00007 0.01626 D27 -3.13288 -0.00000 0.00014 -0.00012 0.00001 -3.13286 D28 -0.00733 -0.00000 0.00002 -0.00006 -0.00004 -0.00737 D29 3.13965 -0.00000 0.00013 -0.00019 -0.00006 3.13959 D30 -0.92512 -0.00002 -0.00148 -0.00003 -0.00151 -0.92663 D31 1.22813 -0.00003 -0.00150 -0.00013 -0.00163 1.22649 D32 -3.00557 -0.00002 -0.00136 -0.00028 -0.00164 -3.00721 D33 -2.99177 0.00002 -0.00167 0.00057 -0.00110 -2.99287 D34 -0.83852 0.00001 -0.00168 0.00046 -0.00122 -0.83974 D35 1.21097 0.00002 -0.00154 0.00031 -0.00123 1.20974 D36 1.16886 -0.00003 -0.00145 -0.00011 -0.00156 1.16730 D37 -2.96108 -0.00004 -0.00147 -0.00021 -0.00168 -2.96276 D38 -0.91159 -0.00003 -0.00133 -0.00036 -0.00169 -0.91327 D39 1.28952 0.00002 0.00084 0.00002 0.00086 1.29038 D40 -0.79095 0.00002 0.00067 0.00022 0.00090 -0.79006 D41 -2.90214 0.00002 0.00071 0.00016 0.00087 -2.90127 D42 -2.94542 -0.00002 0.00096 -0.00036 0.00060 -2.94482 D43 1.25730 -0.00002 0.00079 -0.00016 0.00063 1.25793 D44 -0.85389 -0.00002 0.00083 -0.00022 0.00061 -0.85328 D45 -0.83306 0.00000 0.00072 0.00019 0.00091 -0.83215 D46 -2.91353 0.00001 0.00056 0.00039 0.00095 -2.91258 D47 1.25847 0.00000 0.00059 0.00033 0.00092 1.25939 D48 -3.04327 -0.00000 0.00098 -0.00018 0.00080 -3.04247 D49 0.09942 -0.00001 0.00108 -0.00026 0.00082 0.10023 D50 1.18138 0.00003 0.00103 -0.00015 0.00088 1.18226 D51 -1.95911 0.00002 0.00113 -0.00023 0.00089 -1.95822 D52 -0.93706 -0.00001 0.00109 -0.00051 0.00059 -0.93647 D53 2.20563 -0.00002 0.00119 -0.00059 0.00060 2.20623 D54 1.10691 -0.00000 0.00016 -0.00021 -0.00005 1.10685 D55 -0.99410 -0.00000 0.00021 -0.00028 -0.00008 -0.99418 D56 -3.08660 0.00000 0.00018 -0.00029 -0.00011 -3.08671 D57 -1.06217 0.00001 0.00012 -0.00004 0.00009 -1.06209 D58 3.12001 0.00001 0.00017 -0.00011 0.00006 3.12007 D59 1.02751 0.00001 0.00014 -0.00011 0.00003 1.02754 D60 -3.12797 -0.00000 0.00008 -0.00008 0.00000 -3.12797 D61 1.05421 -0.00000 0.00013 -0.00015 -0.00002 1.05419 D62 -1.03829 -0.00000 0.00010 -0.00015 -0.00005 -1.03835 D63 1.86295 0.00001 0.00001 -0.00051 -0.00050 1.86245 D64 -1.28181 0.00002 0.00032 -0.00060 -0.00028 -1.28209 D65 -2.25578 -0.00001 -0.00009 -0.00050 -0.00059 -2.25637 D66 0.88265 -0.00000 0.00022 -0.00059 -0.00037 0.88228 D67 -0.17204 -0.00000 -0.00011 -0.00034 -0.00046 -0.17250 D68 2.96639 0.00001 0.00020 -0.00044 -0.00024 2.96615 D69 0.00742 0.00000 0.00002 0.00020 0.00022 0.00764 D70 3.14034 -0.00000 0.00003 0.00001 0.00004 3.14038 D71 -3.13522 0.00001 -0.00007 0.00028 0.00021 -3.13502 D72 -0.00230 -0.00000 -0.00006 0.00008 0.00002 -0.00227 D73 3.14058 0.00000 -0.00002 -0.00012 -0.00014 3.14044 D74 0.00787 -0.00000 0.00003 -0.00022 -0.00019 0.00769 D75 0.00002 -0.00000 0.00007 -0.00020 -0.00012 -0.00010 D76 -3.13268 -0.00000 0.00013 -0.00030 -0.00017 -3.13285 D77 3.13600 -0.00001 0.00002 -0.00013 -0.00011 3.13589 D78 -0.00394 -0.00000 0.00001 -0.00010 -0.00008 -0.00402 D79 0.00295 0.00000 0.00001 0.00006 0.00007 0.00302 D80 -3.13699 0.00000 0.00001 0.00009 0.00010 -3.13689 D81 0.00141 0.00000 -0.00003 0.00016 0.00013 0.00154 D82 -3.13973 0.00000 -0.00002 0.00002 -0.00000 -3.13973 D83 3.13397 0.00000 -0.00009 0.00026 0.00018 3.13415 D84 -0.00717 0.00000 -0.00008 0.00012 0.00004 -0.00713 D85 0.00515 0.00000 -0.00019 0.00026 0.00007 0.00522 D86 -3.12619 0.00000 0.00001 -0.00011 -0.00010 -3.12629 D87 3.13866 0.00000 -0.00011 0.00026 0.00014 3.13880 D88 0.00732 -0.00000 0.00008 -0.00011 -0.00003 0.00729 D89 -2.95304 -0.00001 0.00001 -0.00060 -0.00059 -2.95363 D90 0.18863 -0.00001 -0.00003 -0.00044 -0.00046 0.18817 D91 0.19694 -0.00001 -0.00006 -0.00060 -0.00067 0.19628 D92 -2.94457 -0.00000 -0.00010 -0.00043 -0.00054 -2.94510 D93 3.14103 -0.00000 -0.00001 0.00009 0.00008 3.14111 D94 -0.00137 -0.00000 0.00004 -0.00010 -0.00007 -0.00143 D95 -0.00223 -0.00000 -0.00001 0.00006 0.00005 -0.00218 D96 3.13856 -0.00000 0.00004 -0.00013 -0.00009 3.13847 D97 3.14006 -0.00000 0.00002 -0.00020 -0.00017 3.13989 D98 -0.00072 -0.00000 -0.00002 -0.00000 -0.00003 -0.00075 D99 -0.00197 -0.00000 0.00002 -0.00006 -0.00004 -0.00202 D100 3.14043 0.00000 -0.00003 0.00013 0.00010 3.14053 D101 -3.13326 -0.00000 -0.00001 0.00008 0.00007 -3.13320 D102 0.02166 -0.00000 0.00002 0.00001 0.00003 0.02169 D103 0.00825 -0.00000 0.00003 -0.00009 -0.00006 0.00818 D104 -3.12001 -0.00000 0.00006 -0.00016 -0.00011 -3.12012 D105 3.13500 0.00000 0.00001 -0.00008 -0.00007 3.13493 D106 -0.00377 0.00000 -0.00001 -0.00007 -0.00008 -0.00385 D107 -0.00651 0.00000 -0.00003 0.00009 0.00006 -0.00645 D108 3.13790 0.00000 -0.00005 0.00010 0.00005 3.13795 D109 -0.00454 0.00000 -0.00001 0.00006 0.00005 -0.00449 D110 -3.13940 -0.00000 0.00001 -0.00002 -0.00001 -3.13941 D111 3.12389 0.00000 -0.00004 0.00013 0.00009 3.12398 D112 -0.01097 0.00000 -0.00002 0.00005 0.00003 -0.01094 D113 0.00111 -0.00000 0.00002 -0.00005 -0.00004 0.00107 D114 -3.13881 0.00000 -0.00001 0.00002 0.00001 -3.13879 D115 3.13985 -0.00000 0.00003 -0.00006 -0.00003 3.13982 D116 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D117 -0.00098 -0.00000 -0.00001 -0.00002 -0.00003 -0.00101 D118 -3.13932 -0.00000 0.00001 -0.00010 -0.00009 -3.13941 D119 3.13391 0.00000 -0.00002 0.00006 0.00004 3.13395 D120 -0.00443 -0.00000 -0.00000 -0.00002 -0.00002 -0.00445 D121 0.00269 0.00000 0.00000 0.00002 0.00002 0.00271 D122 3.14103 0.00000 -0.00002 0.00010 0.00008 3.14111 D123 -3.14057 -0.00000 0.00002 -0.00005 -0.00003 -3.14060 D124 -0.00224 0.00000 0.00000 0.00003 0.00003 -0.00221 Item Value Threshold Converged? Maximum Force 0.000152 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.009957 0.000006 NO RMS Displacement 0.002364 0.000004 NO Predicted change in Energy=-6.941671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756723 -1.552737 2.612601 2 9 0 -3.553842 -0.922466 1.742076 3 9 0 -6.940692 -0.985303 -1.485831 4 8 0 -0.784535 0.304191 -1.224734 5 7 0 -2.201190 2.004536 0.781792 6 7 0 1.568788 -1.037822 0.238764 7 7 0 -1.992198 2.741868 -0.328490 8 7 0 -3.826730 3.466455 0.761624 9 7 0 8.697305 0.784154 -1.725498 10 6 0 -1.506470 -0.180743 -0.118318 11 6 0 -0.867791 -1.539220 0.289833 12 6 0 -1.385621 0.833736 1.044247 13 6 0 -2.976688 -0.398161 -0.489376 14 6 0 -0.783184 -2.492432 -0.904959 15 6 0 0.498225 -1.351022 0.899033 16 6 0 -3.934254 -0.763449 0.454956 17 6 0 -3.422061 -0.238992 -1.802236 18 6 0 2.668358 -0.933394 1.067060 19 6 0 -5.270158 -0.966837 0.156367 20 6 0 -4.754336 -0.434210 -2.155631 21 6 0 -3.303977 2.438927 1.410087 22 6 0 2.415155 -1.174989 2.389899 23 6 0 -5.653347 -0.794852 -1.165170 24 6 0 3.973048 -0.574048 0.480200 25 6 0 -2.990761 3.607611 -0.295990 26 6 0 5.157683 -0.669869 1.222540 27 6 0 4.032637 -0.127217 -0.846089 28 6 0 6.374730 -0.319144 0.660291 29 6 0 5.245313 0.224507 -1.419607 30 6 0 6.419772 0.130278 -0.665037 31 6 0 7.680290 0.493003 -1.254459 32 1 0 -1.520096 -1.970645 1.056328 33 1 0 -0.340956 1.143307 1.127526 34 1 0 -1.715859 0.407883 1.991601 35 1 0 -0.123697 -2.074626 -1.666294 36 1 0 -1.772906 -2.651427 -1.339063 37 1 0 -0.384221 -3.457042 -0.584219 38 1 0 -1.025133 1.239777 -1.343843 39 1 0 -2.697242 0.036766 -2.559129 40 1 0 -5.979777 -1.246047 0.924908 41 1 0 -5.097072 -0.311639 -3.175836 42 1 0 -3.672253 1.986251 2.320281 43 1 0 3.094313 -1.144322 3.228950 44 1 0 -3.112299 4.364164 -1.057795 45 1 0 5.135372 -1.032490 2.244435 46 1 0 3.115240 -0.057494 -1.418501 47 1 0 7.289447 -0.396496 1.237011 48 1 0 5.288546 0.572538 -2.445529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442525 0.000000 3 F 8.738954 4.679111 0.000000 4 O 4.533078 4.239778 6.295175 0.000000 5 N 4.975470 3.364395 6.045174 2.987345 0.000000 6 N 2.561189 5.339906 8.682640 3.079116 4.874788 7 N 5.886443 4.489245 6.302287 2.864257 1.349097 8 N 7.044604 4.505372 5.879282 4.816687 2.186320 9 N 9.345212 12.846293 15.739611 9.507177 11.249578 10 C 3.802937 2.864080 5.661111 1.407305 2.463388 11 C 2.834516 3.115167 6.351372 2.387260 3.818138 12 C 3.569962 2.876177 6.369381 2.406242 1.450795 13 C 4.989355 2.363764 4.129283 2.416524 2.826698 14 C 3.953172 4.141031 6.365827 2.814846 5.007853 15 C 1.744656 4.160965 7.820410 2.982548 4.308173 16 C 5.223378 1.351546 3.585323 3.725848 3.282084 17 C 6.219240 3.612014 3.610797 2.754106 3.633338 18 C 2.535080 6.258717 9.942524 4.325091 5.694322 19 C 6.534497 2.337131 2.342614 4.862485 4.317265 20 C 7.372850 4.107518 2.352124 4.143806 4.592874 21 C 5.819683 3.386977 5.773853 4.224567 1.341488 22 C 1.715426 6.009357 10.128629 5.048917 5.831468 23 C 7.478966 3.588354 1.340281 4.991670 4.852280 24 C 3.981169 7.639883 11.097032 5.129591 6.697855 25 C 7.009475 4.999238 6.173535 4.079532 2.086837 26 C 4.698955 8.730659 12.401833 6.499839 7.842175 27 C 4.972550 8.055165 11.025403 4.851251 6.786381 28 C 6.074147 10.005539 13.503706 7.429465 8.885980 29 C 6.290050 9.420027 12.246090 6.033522 7.966496 30 C 6.756150 10.313847 13.432059 7.228108 8.940198 31 C 8.189932 11.712750 14.697348 8.466983 10.201701 32 H 2.789362 2.388525 6.067646 3.304418 4.042440 33 H 3.267874 3.868815 7.410609 2.536534 2.078873 34 H 3.216105 2.282602 6.429026 3.350064 2.061185 35 H 4.399596 4.970951 6.905839 2.508078 5.191210 36 H 4.818899 3.956572 5.431715 3.118594 5.134145 37 H 3.892016 4.677844 7.064681 3.836325 5.915758 38 H 5.160097 4.537903 6.321786 0.973343 2.546819 39 H 6.418971 4.489349 4.494826 2.347461 3.908957 40 H 6.951460 2.580237 2.608257 5.832215 4.986430 41 H 8.325457 5.190426 2.590149 4.773261 5.423433 42 H 5.676770 2.967992 5.830893 4.871897 2.128688 43 H 2.451737 6.816009 11.088542 6.081033 6.629196 44 H 7.965605 5.998558 6.592162 4.682919 3.127626 45 H 4.424790 8.704419 12.639162 6.990504 8.073908 46 H 4.903890 7.430618 10.098868 3.921302 6.112093 47 H 6.775368 10.867781 14.500255 8.469967 9.800222 48 H 7.116100 9.897419 12.365361 6.200376 8.280239 6 7 8 9 10 6 N 0.000000 7 N 5.223835 0.000000 8 N 7.047943 2.253637 0.000000 9 N 7.615358 10.956722 13.047297 0.000000 10 C 3.212367 2.970145 4.411344 10.374539 0.000000 11 C 2.488157 4.469265 5.833925 10.047422 1.555621 12 C 3.588881 2.427614 3.601402 10.456545 1.547686 13 C 4.647656 3.294676 4.150039 11.798643 1.531828 14 C 2.992619 5.402955 6.895579 10.064242 2.546733 15 C 1.296208 4.945782 6.475507 8.869726 2.534434 16 C 5.514118 4.083212 4.242369 12.911458 2.561704 17 C 5.450907 3.619663 4.524099 12.162719 2.551168 18 C 1.380592 6.097204 7.850995 6.862693 4.404633 19 C 6.839811 4.973389 4.701478 14.202021 3.854704 20 C 6.788179 4.588608 4.958429 13.513552 3.842333 21 C 6.099477 2.198906 1.322720 12.514030 3.525582 22 C 2.315715 6.492778 7.947038 7.761452 4.760128 23 C 7.361338 5.158723 5.020737 14.448129 4.320835 24 C 2.460456 6.872659 8.788708 5.387803 5.526122 25 C 6.531118 1.322004 1.355477 12.108934 4.072631 26 C 3.739435 8.072574 9.901581 4.830531 6.815283 27 C 2.841946 6.693145 8.790271 4.833538 5.586968 28 C 4.877628 8.963982 10.881673 3.507650 7.920776 29 C 4.226168 7.740103 9.877750 3.510417 6.887971 30 C 5.070834 8.814471 10.869969 2.596014 7.951160 31 C 6.474843 9.973557 12.054771 1.158001 9.281234 32 H 3.328630 4.934407 5.913498 10.941790 2.140964 33 H 3.032218 2.720658 4.204939 9.484667 2.159550 34 H 3.993921 3.302525 3.914522 11.063109 2.200474 35 H 2.751129 5.336631 7.093012 9.272875 2.809819 36 H 4.032391 5.491537 6.786719 11.026235 2.768661 37 H 3.216235 6.409170 7.848373 10.087833 3.494372 38 H 3.797438 2.054855 4.152111 9.740588 1.936872 39 H 5.213632 3.576369 4.905702 11.449421 2.724483 40 H 7.582545 5.777132 5.183622 15.052013 4.715259 41 H 7.524661 5.203030 5.602798 13.913629 4.717835 42 H 6.398925 3.226381 2.155059 13.069787 3.915770 43 H 3.358539 7.323281 8.674549 7.723930 5.770606 44 H 7.264647 2.101989 2.150948 12.358359 4.910956 45 H 4.091853 8.465694 10.136987 5.634530 7.100855 46 H 2.469632 5.925409 8.084683 5.653501 4.802693 47 H 5.842408 9.922150 11.777851 3.486037 8.902338 48 H 4.861613 7.886512 10.087062 3.490396 7.221882 11 12 13 14 15 11 C 0.000000 12 C 2.543267 0.000000 13 C 2.521236 2.530033 0.000000 14 C 1.530785 3.902016 3.061069 0.000000 15 C 1.507496 2.888448 3.861431 2.489823 0.000000 16 C 3.167378 3.064930 1.393604 3.842915 4.493252 17 C 3.548470 3.660642 1.395454 3.584239 4.888978 18 C 3.670893 4.422444 5.880095 4.269965 2.216331 19 C 4.441426 4.372645 2.449567 4.856623 5.828670 20 C 4.722984 4.816134 2.436747 4.644406 6.144991 21 C 4.797460 2.527957 3.429890 6.002678 5.392739 22 C 3.914163 4.504626 6.161628 4.777146 2.434808 23 C 5.056942 5.074180 2.789007 5.164104 6.512457 24 C 4.939789 5.569141 7.019248 5.312307 3.585178 25 C 5.598220 3.473772 4.010463 6.515733 6.179737 26 C 6.158901 6.716208 8.317000 6.568249 4.720082 27 C 5.224774 5.818447 7.023624 5.365616 4.127374 28 C 7.353906 7.854909 9.422155 7.642573 5.971187 29 C 6.588092 7.100071 8.297852 6.632450 5.513005 30 C 7.537080 8.021263 9.412947 7.669338 6.301213 31 C 8.921012 9.359001 10.721507 8.981390 7.721400 32 H 1.095054 2.807629 2.642644 2.159155 2.117143 33 H 2.859237 1.092746 3.455080 4.188694 2.641611 34 H 2.721478 1.089903 2.897351 4.203781 3.031438 35 H 2.160271 4.171098 3.512155 1.090465 2.737023 36 H 2.170147 4.239873 2.692261 1.092371 3.443568 37 H 2.162371 4.697391 4.010815 1.092025 2.722879 38 H 3.227457 2.449039 2.687289 3.765707 3.750114 39 H 3.734596 3.916610 2.133338 3.577253 4.908752 40 H 5.159619 5.044403 3.426025 5.648581 6.478904 41 H 5.603984 5.735491 3.423533 5.340634 6.999445 42 H 4.941323 2.860986 3.750121 6.229567 5.527226 43 H 4.949002 5.362411 7.158195 5.825941 3.494411 44 H 6.457853 4.456896 4.798045 7.243000 7.037642 45 H 6.333657 6.888149 8.583800 6.861444 4.838874 46 H 4.580224 5.207414 6.171784 4.624971 3.727324 47 H 8.291170 8.763985 10.410281 8.610944 6.866297 48 H 7.059902 7.535998 8.548853 6.973758 6.150882 16 17 18 19 20 16 C 0.000000 17 C 2.373249 0.000000 18 C 6.633102 6.768179 0.000000 19 C 1.383893 2.789506 7.990651 0.000000 20 C 2.756102 1.392105 8.107485 2.427983 0.000000 21 C 3.400697 4.183803 6.867241 4.127579 4.803416 22 C 6.650441 7.247287 1.368350 8.005999 8.521279 23 C 2.362430 2.386099 8.617007 1.386677 1.385387 24 C 7.909610 7.746574 1.475043 9.257214 9.117806 25 C 4.534344 4.153451 7.382700 5.130873 4.785894 26 C 9.124761 9.107521 2.508059 10.486410 10.474527 27 C 8.097460 7.516597 2.484214 9.394247 8.889322 28 C 10.320597 10.101860 3.778883 11.673768 11.480365 29 C 9.420960 8.688187 3.763634 10.699444 10.048314 30 C 10.452702 9.914195 4.266692 11.769997 11.287214 31 C 11.806710 11.139932 5.704693 13.108610 12.501671 32 H 2.765344 3.845449 4.314991 3.985037 4.810158 33 H 4.123088 4.470733 3.656818 5.449117 5.722377 34 H 2.941866 4.209842 4.677088 4.229773 5.209702 35 H 4.554035 3.777200 4.070529 5.570938 4.936926 36 H 3.384434 2.958730 5.335343 4.159919 3.804177 37 H 4.575813 4.589976 4.291125 5.533712 5.541187 38 H 3.963783 2.853444 4.917012 5.013981 4.167516 39 H 3.354885 1.083648 6.548292 3.873117 2.148549 40 H 2.153582 3.872129 8.654952 1.082669 3.413284 41 H 3.839131 2.167422 8.870775 3.400415 1.083194 42 H 3.333007 4.691423 7.092125 3.994565 5.202243 43 H 7.565769 8.282245 2.213526 8.912723 9.544594 44 H 5.408923 4.673242 8.123739 5.877934 5.189019 45 H 9.248391 9.499202 2.735359 10.613170 10.840888 46 H 7.328273 6.551068 2.672998 8.580327 7.912996 47 H 11.256897 11.135449 4.655277 12.618904 12.512560 48 H 9.760006 8.771948 4.633735 10.982976 10.097379 21 22 23 24 25 21 C 0.000000 22 C 6.835854 0.000000 23 C 4.754872 8.825176 0.000000 24 C 7.930814 2.536752 9.768494 0.000000 25 C 2.091561 7.701376 5.217904 8.159864 0.000000 26 C 9.016623 3.023133 11.072269 1.401289 9.327375 27 C 8.093289 3.766390 9.714207 1.400804 7.973686 28 C 10.091904 4.404798 12.175107 2.421876 10.200309 29 C 9.273682 4.947799 10.949183 2.421903 8.974453 30 C 10.207218 5.203202 12.118836 2.791792 10.039231 31 C 11.469113 6.617038 13.395985 4.229809 11.157543 32 H 4.769874 4.230565 4.837489 5.697108 5.925248 33 H 3.246223 3.816311 6.102000 4.688174 3.888529 34 H 2.642995 4.441779 5.188023 5.967594 4.134817 35 H 6.320638 4.869067 5.697892 4.862354 6.510423 36 H 5.984456 5.798696 4.305222 6.375045 6.461172 37 H 6.874932 4.678637 5.931985 5.332019 7.535679 38 H 3.770307 5.622056 5.058853 5.621291 3.250896 39 H 4.679015 7.217883 3.372427 7.355500 4.237793 40 H 4.579774 8.522096 2.162998 9.985393 5.829477 41 H 5.640167 9.389160 2.141428 9.782767 5.300055 42 H 1.081202 6.859652 4.879307 8.269925 3.152478 43 H 7.555532 1.079909 9.795507 2.941601 8.487296 44 H 3.135876 8.551115 5.751860 8.772315 1.080505 45 H 9.163487 2.727828 11.317169 2.161872 9.696305 46 H 7.445762 4.030239 8.803180 2.146562 7.209457 47 H 10.967690 5.068917 13.169854 3.406287 11.138476 48 H 9.601074 5.889957 11.101085 3.406623 9.076293 26 27 28 29 30 26 C 0.000000 27 C 2.416491 0.000000 28 C 1.385761 2.791311 0.000000 29 C 2.790793 1.386800 2.428398 0.000000 30 C 2.407498 2.407799 1.400180 1.399146 0.000000 31 C 3.721739 3.722474 2.455675 2.455296 1.438018 32 H 6.805320 6.152257 8.075431 7.531248 8.391572 33 H 5.790654 4.963638 6.888942 6.207937 7.067316 34 H 6.999899 6.433041 8.231560 7.754216 8.562901 35 H 6.181560 4.662644 7.122097 5.845779 6.977184 36 H 7.649931 6.349723 8.707521 7.585043 8.678258 37 H 6.461069 5.537593 7.555039 6.778150 7.692185 38 H 6.961343 5.262839 7.823348 6.352559 7.557671 39 H 8.746440 6.946414 9.632861 8.026078 9.312158 40 H 11.156325 10.229205 12.392054 11.561224 12.576605 41 H 11.163962 9.424082 12.096205 10.504128 11.795639 42 H 9.285892 8.594067 10.440895 9.829216 10.686708 43 H 2.916897 4.303592 4.247360 5.301846 5.276971 44 H 9.946559 8.442004 10.718625 9.333667 10.437453 45 H 1.084555 3.403951 2.134099 3.875220 3.386257 46 H 3.394359 1.083574 3.874805 2.148659 3.394540 47 H 2.149269 3.875388 1.084110 3.409068 2.156759 48 H 3.874975 2.150621 3.408961 1.084210 2.155324 31 32 33 34 35 31 C 0.000000 32 H 9.800837 0.000000 33 H 8.392684 3.330486 0.000000 34 H 9.941417 2.563289 1.782647 0.000000 35 H 8.225846 3.061603 4.267051 4.698726 0.000000 36 H 9.962806 2.503054 4.747057 4.522826 1.777546 37 H 9.004910 2.488169 4.908681 4.831744 1.774776 38 H 8.737852 4.038889 2.566139 3.506328 3.449904 39 H 10.469169 4.299640 4.513085 4.670116 3.446486 40 H 13.941713 4.520073 6.127508 4.696202 6.457131 41 H 12.946047 5.784312 6.576962 6.217131 5.488288 42 H 11.995366 4.678288 3.637411 2.535105 6.706397 43 H 6.619138 5.166804 4.631448 5.203665 5.931649 44 H 11.467543 6.865452 4.778063 5.186620 7.124608 45 H 4.587591 6.825466 5.997646 7.005567 6.636087 46 H 4.601048 5.592072 4.457518 5.931685 3.823733 47 H 2.674208 8.950901 7.784988 9.072594 8.136338 48 H 2.673091 8.067738 6.692069 8.293185 6.075118 36 37 38 39 40 36 H 0.000000 37 H 1.774049 0.000000 38 H 3.962406 4.800824 0.000000 39 H 3.093435 4.632173 2.391674 0.000000 40 H 4.979802 6.202919 5.989578 4.955719 0.000000 41 H 4.460765 6.230651 4.726920 2.502178 4.297486 42 H 6.205351 6.991188 4.581514 5.344136 4.209451 43 H 6.843093 5.655893 6.600319 8.272783 9.362588 44 H 7.147840 8.296864 3.768272 4.599201 6.605150 45 H 7.949007 6.659252 7.482698 9.250264 11.195235 46 H 5.534326 4.949665 4.339490 5.924092 9.466971 47 H 9.687471 8.459846 8.858354 10.692631 13.300054 48 H 7.841066 7.202935 6.443715 8.004547 11.901352 41 42 43 44 45 41 H 0.000000 42 H 6.125170 0.000000 43 H 10.431368 7.510831 0.000000 44 H 5.503504 4.168863 9.340323 0.000000 45 H 11.601805 9.310897 2.268855 10.394839 0.000000 46 H 8.402076 8.014078 4.772886 7.646137 4.295189 47 H 13.149383 11.269864 4.703851 11.667319 2.461591 48 H 10.448740 10.247314 6.321549 9.320753 4.959368 46 47 48 46 H 0.000000 47 H 4.958898 0.000000 48 H 2.484952 4.301596 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895120 0.0617647 0.0598237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.8345178669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000063 0.000094 -0.000118 Rot= 1.000000 -0.000016 0.000022 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2469 915. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192591 A.U. after 8 cycles NFock= 8 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 0.000026451 0.000002900 0.000018361 2 9 -0.000000299 0.000000220 -0.000024832 3 9 -0.000019225 -0.000007506 -0.000007507 4 8 0.000067983 -0.000025414 0.000002970 5 7 -0.000005286 0.000017746 -0.000067277 6 7 0.000010064 0.000024855 -0.000065306 7 7 0.000055966 -0.000017717 0.000019114 8 7 -0.000118489 0.000060951 0.000026403 9 7 -0.000022820 0.000049927 -0.000149834 10 6 -0.000030509 0.000009121 0.000005278 11 6 -0.000011636 -0.000021078 -0.000005654 12 6 0.000011557 -0.000016656 0.000020778 13 6 0.000013538 -0.000010444 0.000014589 14 6 -0.000005568 0.000018008 0.000006312 15 6 -0.000017049 -0.000011574 0.000023575 16 6 -0.000013469 -0.000006943 0.000011850 17 6 -0.000005082 -0.000008316 -0.000018978 18 6 0.000007860 -0.000018133 0.000004778 19 6 0.000012860 -0.000006199 0.000023333 20 6 0.000001229 0.000013120 -0.000007977 21 6 0.000028474 0.000035353 -0.000019366 22 6 -0.000019146 -0.000007482 -0.000011982 23 6 0.000021226 0.000014574 0.000005748 24 6 -0.000025410 0.000014605 -0.000003435 25 6 0.000017582 -0.000075356 0.000072990 26 6 0.000008394 -0.000013975 0.000029239 27 6 -0.000001930 -0.000000448 -0.000022716 28 6 0.000074841 0.000000960 0.000022875 29 6 -0.000028617 0.000005108 -0.000020718 30 6 -0.000086761 0.000043090 -0.000157677 31 6 0.000074852 -0.000091784 0.000308023 32 1 0.000003879 0.000016034 -0.000020365 33 1 -0.000005538 -0.000004210 0.000009168 34 1 0.000004350 0.000009115 -0.000000514 35 1 0.000001551 -0.000003737 -0.000016430 36 1 0.000006719 0.000006119 0.000002168 37 1 -0.000001917 0.000006675 0.000000074 38 1 -0.000027952 -0.000003983 0.000004008 39 1 -0.000016596 0.000000434 -0.000004398 40 1 -0.000004822 -0.000002679 0.000002712 41 1 0.000001685 0.000003118 -0.000006320 42 1 0.000010961 0.000005509 -0.000004827 43 1 -0.000004596 -0.000007698 0.000008096 44 1 0.000002232 -0.000009265 0.000011761 45 1 0.000010790 0.000009008 -0.000019386 46 1 0.000013812 0.000006559 -0.000002078 47 1 -0.000005458 -0.000003839 0.000002913 48 1 -0.000010678 0.000001328 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308023 RMS 0.000041142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325496 RMS 0.000026718 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.87D-07 DEPred=-6.94D-07 R=-2.69D-01 Trust test=-2.69D-01 RLast= 8.40D-03 DXMaxT set to 1.60D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00300 0.00382 0.00477 0.00692 0.00914 Eigenvalues --- 0.00962 0.01082 0.01272 0.01423 0.01498 Eigenvalues --- 0.01579 0.01704 0.01750 0.01787 0.02004 Eigenvalues --- 0.02087 0.02101 0.02147 0.02150 0.02155 Eigenvalues --- 0.02183 0.02185 0.02194 0.02206 0.02209 Eigenvalues --- 0.02215 0.02235 0.02238 0.02270 0.02273 Eigenvalues --- 0.02284 0.02390 0.02429 0.02495 0.02532 Eigenvalues --- 0.02624 0.02678 0.03896 0.04881 0.05002 Eigenvalues --- 0.05452 0.05526 0.05639 0.05716 0.05971 Eigenvalues --- 0.06677 0.07329 0.08002 0.09147 0.12287 Eigenvalues --- 0.13754 0.15820 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16024 0.16060 0.16160 0.16845 Eigenvalues --- 0.17119 0.18787 0.19839 0.21424 0.22141 Eigenvalues --- 0.22467 0.22630 0.23258 0.23533 0.23760 Eigenvalues --- 0.24071 0.24234 0.24592 0.24896 0.24986 Eigenvalues --- 0.25000 0.25129 0.25555 0.25833 0.26756 Eigenvalues --- 0.27680 0.28440 0.28754 0.29278 0.29733 Eigenvalues --- 0.30631 0.31789 0.32507 0.33334 0.34353 Eigenvalues --- 0.34459 0.34569 0.34617 0.34830 0.35162 Eigenvalues --- 0.35370 0.35454 0.35481 0.35502 0.35572 Eigenvalues --- 0.35638 0.35715 0.35864 0.36008 0.36063 Eigenvalues --- 0.36278 0.38821 0.39902 0.41902 0.42449 Eigenvalues --- 0.42989 0.43390 0.45111 0.45537 0.46312 Eigenvalues --- 0.46617 0.46795 0.47166 0.47450 0.47633 Eigenvalues --- 0.47889 0.48133 0.48949 0.49446 0.52370 Eigenvalues --- 0.52800 0.53420 0.54913 0.56590 0.60446 Eigenvalues --- 0.62053 0.65500 1.29513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.46746950D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49198 0.58833 0.14142 -0.11816 -0.07151 RFO-DIIS coefs: -0.00006 -0.00423 -0.02778 Iteration 1 RMS(Cart)= 0.00133979 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29692 0.00001 -0.00018 0.00012 -0.00006 3.29686 R2 3.24168 -0.00003 -0.00006 0.00000 -0.00006 3.24163 R3 2.55405 -0.00002 -0.00008 0.00003 -0.00005 2.55400 R4 2.53276 0.00002 0.00013 -0.00007 0.00006 2.53283 R5 2.65942 0.00001 0.00014 -0.00011 0.00003 2.65945 R6 1.83935 0.00000 0.00001 -0.00000 0.00000 1.83935 R7 2.54942 -0.00008 0.00003 -0.00008 -0.00006 2.54937 R8 2.74161 0.00002 0.00015 -0.00011 0.00005 2.74165 R9 2.53505 0.00003 -0.00011 0.00010 -0.00001 2.53504 R10 2.44948 0.00005 0.00007 -0.00000 0.00007 2.44955 R11 2.60894 0.00002 -0.00005 0.00007 0.00001 2.60895 R12 2.49823 0.00002 0.00001 0.00000 0.00001 2.49824 R13 2.49958 0.00000 0.00012 -0.00008 0.00004 2.49962 R14 2.56148 0.00002 -0.00004 0.00006 0.00002 2.56150 R15 2.18830 0.00005 -0.00001 0.00003 0.00002 2.18832 R16 2.93970 -0.00003 -0.00015 0.00007 -0.00008 2.93961 R17 2.92470 0.00004 -0.00002 0.00006 0.00004 2.92474 R18 2.89474 0.00001 -0.00026 0.00031 0.00005 2.89479 R19 2.89276 -0.00002 -0.00009 0.00007 -0.00002 2.89274 R20 2.84875 -0.00000 0.00002 -0.00002 0.00000 2.84876 R21 2.06935 -0.00002 0.00007 -0.00011 -0.00004 2.06931 R22 2.06499 -0.00001 -0.00002 0.00001 -0.00001 2.06498 R23 2.05962 -0.00001 0.00006 -0.00007 -0.00002 2.05960 R24 2.63353 0.00000 -0.00009 0.00014 0.00005 2.63358 R25 2.63703 0.00003 -0.00010 0.00011 0.00002 2.63704 R26 2.06068 0.00001 -0.00002 0.00003 0.00001 2.06069 R27 2.06428 -0.00001 0.00005 -0.00006 -0.00001 2.06427 R28 2.06363 -0.00000 0.00002 -0.00003 -0.00001 2.06362 R29 2.61518 -0.00001 0.00005 -0.00005 -0.00000 2.61518 R30 2.63070 -0.00000 0.00005 -0.00004 0.00001 2.63071 R31 2.04780 -0.00001 0.00001 -0.00002 -0.00001 2.04779 R32 2.58581 0.00001 0.00003 -0.00002 0.00002 2.58582 R33 2.78743 0.00000 -0.00005 0.00006 0.00001 2.78743 R34 2.62044 0.00001 -0.00005 0.00006 0.00000 2.62044 R35 2.04595 0.00001 -0.00002 0.00003 0.00001 2.04595 R36 2.61800 0.00001 -0.00003 0.00002 -0.00001 2.61799 R37 2.04694 0.00001 -0.00003 0.00004 0.00000 2.04694 R38 2.04318 -0.00001 0.00001 -0.00002 -0.00002 2.04316 R39 2.04073 0.00000 -0.00002 0.00003 0.00001 2.04074 R40 2.64805 0.00004 -0.00002 0.00006 0.00004 2.64810 R41 2.64714 0.00002 -0.00015 0.00017 0.00002 2.64716 R42 2.04186 -0.00001 0.00001 -0.00002 -0.00001 2.04185 R43 2.61871 0.00000 0.00005 -0.00005 -0.00000 2.61871 R44 2.04951 -0.00002 0.00000 -0.00002 -0.00002 2.04949 R45 2.62067 -0.00001 0.00008 -0.00009 -0.00000 2.62067 R46 2.04766 -0.00001 0.00004 -0.00006 -0.00002 2.04764 R47 2.64596 0.00001 -0.00009 0.00012 0.00002 2.64598 R48 2.04867 -0.00000 -0.00002 0.00001 -0.00000 2.04867 R49 2.64400 0.00003 -0.00003 0.00006 0.00002 2.64403 R50 2.04886 -0.00000 -0.00003 0.00003 -0.00000 2.04886 R51 2.71746 -0.00003 0.00007 -0.00010 -0.00003 2.71743 A1 1.56107 -0.00000 0.00004 -0.00003 0.00001 1.56108 A2 1.87614 -0.00003 0.00008 -0.00023 -0.00015 1.87599 A3 2.09770 -0.00001 0.00012 -0.00011 0.00001 2.09771 A4 1.91327 0.00001 -0.00007 0.00011 0.00004 1.91332 A5 2.26363 0.00000 -0.00005 0.00000 -0.00004 2.26358 A6 1.95031 -0.00003 -0.00006 -0.00001 -0.00007 1.95024 A7 1.79330 -0.00004 0.00012 -0.00023 -0.00011 1.79319 A8 1.79228 -0.00010 0.00002 -0.00019 -0.00017 1.79211 A9 1.87190 -0.00002 0.00020 -0.00039 -0.00019 1.87171 A10 1.90142 0.00000 0.00025 -0.00032 -0.00007 1.90136 A11 1.92925 0.00002 0.00007 -0.00002 0.00005 1.92930 A12 1.92119 0.00001 0.00008 -0.00004 0.00004 1.92123 A13 1.91098 -0.00001 -0.00026 0.00032 0.00006 1.91103 A14 1.92830 0.00001 -0.00032 0.00042 0.00010 1.92840 A15 1.94087 -0.00000 -0.00004 0.00002 -0.00002 1.94085 A16 1.94877 -0.00000 0.00022 -0.00025 -0.00003 1.94874 A17 1.85786 -0.00000 -0.00001 0.00003 0.00002 1.85788 A18 1.92098 -0.00000 0.00009 -0.00009 -0.00001 1.92097 A19 1.91126 0.00000 -0.00024 0.00021 -0.00002 1.91124 A20 1.88189 0.00001 -0.00004 0.00010 0.00006 1.88195 A21 1.92751 0.00002 0.00012 -0.00012 -0.00000 1.92751 A22 1.89925 -0.00001 0.00004 -0.00006 -0.00002 1.89923 A23 1.87783 -0.00001 -0.00013 0.00009 -0.00003 1.87779 A24 1.89398 -0.00001 0.00007 -0.00004 0.00003 1.89401 A25 1.95319 0.00000 -0.00012 0.00017 0.00005 1.95325 A26 1.91146 -0.00000 0.00002 -0.00005 -0.00003 1.91143 A27 2.13240 -0.00002 -0.00032 0.00030 -0.00002 2.13238 A28 2.11534 0.00003 0.00021 -0.00018 0.00003 2.11537 A29 2.03545 -0.00001 0.00011 -0.00012 -0.00001 2.03543 A30 1.91747 0.00002 0.00006 0.00006 0.00012 1.91759 A31 1.92914 -0.00001 -0.00006 0.00003 -0.00003 1.92912 A32 1.91876 -0.00001 0.00002 -0.00006 -0.00004 1.91873 A33 1.90314 -0.00001 -0.00003 0.00000 -0.00003 1.90311 A34 1.89922 -0.00000 0.00001 -0.00002 -0.00001 1.89921 A35 1.89564 0.00001 0.00001 -0.00002 -0.00001 1.89563 A36 1.98873 0.00001 0.00003 0.00000 0.00003 1.98876 A37 2.11383 0.00000 -0.00010 0.00010 -0.00000 2.11383 A38 2.18062 -0.00002 0.00007 -0.00010 -0.00003 2.18059 A39 2.07460 -0.00001 -0.00016 0.00017 0.00001 2.07461 A40 2.04866 0.00000 0.00020 -0.00022 -0.00002 2.04865 A41 2.15989 0.00001 -0.00004 0.00005 0.00001 2.15990 A42 2.12737 -0.00000 -0.00006 0.00007 0.00001 2.12738 A43 2.06312 0.00002 0.00014 -0.00006 0.00008 2.06321 A44 2.09266 -0.00002 -0.00009 -0.00001 -0.00010 2.09256 A45 2.00344 0.00001 0.00003 -0.00001 0.00002 2.00346 A46 2.07624 0.00002 -0.00006 0.00011 0.00005 2.07629 A47 2.20348 -0.00002 0.00003 -0.00010 -0.00007 2.20341 A48 2.04221 -0.00001 -0.00004 0.00002 -0.00002 2.04219 A49 2.11466 0.00001 -0.00004 0.00004 0.00000 2.11467 A50 2.12631 0.00000 0.00008 -0.00006 0.00002 2.12632 A51 2.06695 -0.00000 -0.00003 0.00001 -0.00003 2.06693 A52 2.12473 -0.00000 -0.00005 0.00003 -0.00003 2.12471 A53 2.09150 0.00001 0.00009 -0.00003 0.00005 2.09155 A54 1.92498 0.00005 0.00004 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-0.00414 D25 3.13210 0.00001 0.00004 0.00004 0.00008 3.13219 D26 0.01626 -0.00001 -0.00025 0.00013 -0.00012 0.01614 D27 -3.13286 -0.00000 0.00015 -0.00023 -0.00008 -3.13294 D28 -0.00737 0.00000 0.00005 -0.00004 0.00001 -0.00735 D29 3.13959 0.00000 0.00017 -0.00015 0.00002 3.13962 D30 -0.92663 -0.00001 -0.00102 -0.00010 -0.00112 -0.92776 D31 1.22649 -0.00001 -0.00078 -0.00039 -0.00117 1.22533 D32 -3.00721 -0.00000 -0.00070 -0.00039 -0.00110 -3.00830 D33 -2.99287 -0.00000 -0.00148 0.00053 -0.00095 -2.99382 D34 -0.83974 -0.00001 -0.00123 0.00024 -0.00100 -0.84074 D35 1.20974 0.00000 -0.00116 0.00024 -0.00093 1.20882 D36 1.16730 -0.00001 -0.00097 -0.00017 -0.00114 1.16616 D37 -2.96276 -0.00001 -0.00072 -0.00046 -0.00118 -2.96394 D38 -0.91327 -0.00000 -0.00065 -0.00046 -0.00111 -0.91439 D39 1.29038 0.00001 -0.00008 0.00016 0.00007 1.29045 D40 -0.79006 0.00001 -0.00025 0.00033 0.00008 -0.78997 D41 -2.90127 0.00001 -0.00024 0.00030 0.00007 -2.90120 D42 -2.94482 -0.00001 0.00035 -0.00053 -0.00018 -2.94500 D43 1.25793 -0.00001 0.00019 -0.00036 -0.00017 1.25776 D44 -0.85328 -0.00001 0.00020 -0.00038 -0.00018 -0.85347 D45 -0.83215 -0.00001 -0.00013 0.00012 -0.00001 -0.83216 D46 -2.91258 -0.00001 -0.00030 0.00029 -0.00001 -2.91259 D47 1.25939 -0.00001 -0.00029 0.00027 -0.00002 1.25937 D48 -3.04247 -0.00001 0.00020 0.00000 0.00020 -3.04227 D49 0.10023 -0.00001 0.00039 -0.00020 0.00019 0.10042 D50 1.18226 0.00001 0.00007 0.00030 0.00037 1.18263 D51 -1.95822 0.00001 0.00026 0.00009 0.00035 -1.95786 D52 -0.93647 0.00000 0.00035 -0.00013 0.00022 -0.93625 D53 2.20623 0.00001 0.00054 -0.00034 0.00021 2.20644 D54 1.10685 -0.00000 0.00006 -0.00018 -0.00012 1.10673 D55 -0.99418 -0.00000 0.00010 -0.00024 -0.00014 -0.99431 D56 -3.08671 0.00000 0.00011 -0.00020 -0.00008 -3.08679 D57 -1.06209 0.00000 -0.00026 0.00020 -0.00006 -1.06215 D58 3.12007 0.00000 -0.00022 0.00014 -0.00008 3.11999 D59 1.02754 0.00001 -0.00021 0.00018 -0.00002 1.02751 D60 -3.12797 -0.00001 -0.00013 0.00001 -0.00012 -3.12809 D61 1.05419 -0.00001 -0.00008 -0.00005 -0.00014 1.05405 D62 -1.03835 -0.00000 -0.00007 -0.00001 -0.00008 -1.03843 D63 1.86245 0.00000 -0.00006 0.00007 0.00001 1.86246 D64 -1.28209 0.00000 -0.00007 0.00016 0.00010 -1.28199 D65 -2.25637 -0.00000 0.00011 -0.00015 -0.00004 -2.25641 D66 0.88228 -0.00000 0.00010 -0.00006 0.00004 0.88232 D67 -0.17250 0.00000 -0.00015 0.00011 -0.00004 -0.17253 D68 2.96615 0.00000 -0.00016 0.00021 0.00005 2.96620 D69 0.00764 -0.00000 -0.00010 0.00012 0.00002 0.00766 D70 3.14038 0.00000 0.00005 -0.00008 -0.00003 3.14035 D71 -3.13502 -0.00000 -0.00028 0.00032 0.00004 -3.13498 D72 -0.00227 -0.00000 -0.00013 0.00011 -0.00002 -0.00229 D73 3.14044 0.00000 -0.00000 0.00006 0.00006 3.14050 D74 0.00769 -0.00000 0.00004 0.00001 0.00005 0.00774 D75 -0.00010 0.00000 0.00017 -0.00013 0.00004 -0.00006 D76 -3.13285 0.00000 0.00022 -0.00019 0.00003 -3.13282 D77 3.13589 0.00000 0.00016 -0.00022 -0.00006 3.13582 D78 -0.00402 0.00000 0.00011 -0.00017 -0.00006 -0.00408 D79 0.00302 -0.00000 0.00001 -0.00003 -0.00001 0.00301 D80 -3.13689 -0.00000 -0.00004 0.00003 -0.00001 -3.13690 D81 0.00154 -0.00000 -0.00011 0.00007 -0.00004 0.00150 D82 -3.13973 0.00000 -0.00005 0.00007 0.00002 -3.13971 D83 3.13415 -0.00000 -0.00015 0.00012 -0.00003 3.13411 D84 -0.00713 0.00000 -0.00010 0.00013 0.00003 -0.00710 D85 0.00522 0.00000 -0.00032 0.00036 0.00004 0.00527 D86 -3.12629 0.00000 -0.00003 0.00006 0.00004 -3.12625 D87 3.13880 -0.00000 -0.00013 0.00011 -0.00002 3.13878 D88 0.00729 -0.00000 0.00016 -0.00018 -0.00003 0.00726 D89 -2.95363 -0.00000 0.00022 -0.00045 -0.00023 -2.95386 D90 0.18817 -0.00001 0.00014 -0.00042 -0.00028 0.18789 D91 0.19628 -0.00000 0.00003 -0.00019 -0.00016 0.19611 D92 -2.94510 -0.00000 -0.00005 -0.00017 -0.00022 -2.94532 D93 3.14111 -0.00000 -0.00001 -0.00004 -0.00004 3.14107 D94 -0.00143 0.00000 0.00007 -0.00005 0.00002 -0.00142 D95 -0.00218 -0.00000 0.00005 -0.00009 -0.00005 -0.00223 D96 3.13847 0.00000 0.00012 -0.00011 0.00001 3.13848 D97 3.13989 0.00001 0.00005 0.00002 0.00007 3.13996 D98 -0.00075 0.00000 -0.00002 0.00003 0.00001 -0.00074 D99 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D100 3.14053 -0.00000 -0.00007 0.00002 -0.00005 3.14049 D101 -3.13320 -0.00000 -0.00005 -0.00001 -0.00006 -3.13325 D102 0.02169 -0.00000 -0.00002 -0.00007 -0.00009 0.02159 D103 0.00818 0.00000 0.00003 -0.00003 -0.00000 0.00818 D104 -3.12012 -0.00000 0.00006 -0.00010 -0.00004 -3.12016 D105 3.13493 0.00000 0.00005 0.00001 0.00006 3.13499 D106 -0.00385 0.00000 0.00004 0.00002 0.00007 -0.00379 D107 -0.00645 -0.00000 -0.00003 0.00003 0.00000 -0.00645 D108 3.13795 0.00000 -0.00003 0.00005 0.00002 3.13797 D109 -0.00449 -0.00000 -0.00002 0.00002 -0.00000 -0.00449 D110 -3.13941 -0.00000 0.00001 -0.00001 -0.00001 -3.13942 D111 3.12398 0.00000 -0.00005 0.00009 0.00004 3.12402 D112 -0.01094 0.00000 -0.00002 0.00005 0.00003 -0.01091 D113 0.00107 0.00000 0.00002 -0.00002 -0.00000 0.00107 D114 -3.13879 -0.00000 -0.00001 0.00001 -0.00000 -3.13879 D115 3.13982 -0.00000 0.00003 -0.00004 -0.00001 3.13980 D116 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00006 D117 -0.00101 0.00000 0.00002 -0.00001 0.00001 -0.00100 D118 -3.13941 0.00000 0.00005 -0.00004 0.00001 -3.13940 D119 3.13395 0.00000 -0.00001 0.00002 0.00001 3.13396 D120 -0.00445 -0.00000 0.00002 -0.00001 0.00001 -0.00444 D121 0.00271 0.00000 -0.00001 0.00001 -0.00000 0.00271 D122 3.14111 -0.00000 -0.00005 0.00005 -0.00000 3.14110 D123 -3.14060 0.00000 0.00002 -0.00002 -0.00000 -3.14061 D124 -0.00221 0.00000 -0.00002 0.00001 -0.00001 -0.00221 Item Value Threshold Converged? Maximum Force 0.000325 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.009115 0.000006 NO RMS Displacement 0.001340 0.000004 NO Predicted change in Energy=-7.265393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757354 -1.552202 2.613305 2 9 0 -3.555324 -0.922367 1.741557 3 9 0 -6.939567 -0.985484 -1.489049 4 8 0 -0.783621 0.304687 -1.222896 5 7 0 -2.201944 2.004552 0.782886 6 7 0 1.568789 -1.037629 0.239149 7 7 0 -1.992331 2.741999 -0.327167 8 7 0 -3.827638 3.466392 0.762048 9 7 0 8.695270 0.784142 -1.730321 10 6 0 -1.506446 -0.180543 -0.117170 11 6 0 -0.867797 -1.538973 0.291015 12 6 0 -1.386490 0.833723 1.045702 13 6 0 -2.976368 -0.398081 -0.489439 14 6 0 -0.783560 -2.492333 -0.903670 15 6 0 0.498401 -1.350755 0.899807 16 6 0 -3.934684 -0.763431 0.454144 17 6 0 -3.420719 -0.238958 -1.802659 18 6 0 2.668594 -0.933238 1.067150 19 6 0 -5.270337 -0.966894 0.154497 20 6 0 -4.752714 -0.434220 -2.157114 21 6 0 -3.305032 2.438875 1.410688 22 6 0 2.415727 -1.174633 2.390098 23 6 0 -5.652464 -0.794909 -1.167350 24 6 0 3.973200 -0.574064 0.479985 25 6 0 -2.991041 3.607597 -0.295074 26 6 0 5.157934 -0.669724 1.222232 27 6 0 4.032663 -0.127641 -0.846461 28 6 0 6.374939 -0.319244 0.659742 29 6 0 5.245277 0.223841 -1.420250 30 6 0 6.419806 0.129760 -0.665746 31 6 0 7.680288 0.492207 -1.255375 32 1 0 -1.519945 -1.970260 1.057693 33 1 0 -0.341916 1.143357 1.129820 34 1 0 -1.717385 0.407718 1.992748 35 1 0 -0.124333 -2.074719 -1.665345 36 1 0 -1.773427 -2.651388 -1.337406 37 1 0 -0.384521 -3.456894 -0.582887 38 1 0 -1.024715 1.240117 -1.342243 39 1 0 -2.695385 0.036807 -2.559050 40 1 0 -5.980553 -1.246151 0.922474 41 1 0 -5.094612 -0.311691 -3.177607 42 1 0 -3.673684 1.986145 2.320694 43 1 0 3.095076 -1.143929 3.228997 44 1 0 -3.112226 4.364169 -1.056908 45 1 0 5.135751 -1.031984 2.244244 46 1 0 3.115246 -0.058005 -1.418835 47 1 0 7.289695 -0.396474 1.236411 48 1 0 5.288369 0.571547 -2.446286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444753 0.000000 3 F 8.740312 4.679091 0.000000 4 O 4.532006 4.239809 6.295319 0.000000 5 N 4.975779 3.364156 6.045418 2.987364 0.000000 6 N 2.561216 5.341072 8.682252 3.077860 4.875340 7 N 5.886196 4.488891 6.302320 2.864228 1.349067 8 N 7.045253 4.504975 5.879688 4.816889 2.186388 9 N 9.345379 12.846913 15.736515 9.504564 11.249661 10 C 3.802858 2.864100 5.661165 1.407322 2.463424 11 C 2.834487 3.115618 6.351485 2.387068 3.818174 12 C 3.570166 2.876092 6.369548 2.406215 1.450819 13 C 4.989959 2.363770 4.129311 2.416605 2.826870 14 C 3.953147 4.140615 6.364722 2.815178 5.007820 15 C 1.744623 4.162300 7.820704 2.981600 4.308551 16 C 5.224878 1.351520 3.585335 3.725928 3.282101 17 C 6.219456 3.612012 3.610809 2.754262 3.633703 18 C 2.535064 6.260359 9.942517 4.323721 5.695047 19 C 6.536160 2.337095 2.342630 4.862587 4.317338 20 C 7.373440 4.107513 2.352133 4.143964 4.593217 21 C 5.820478 3.386749 5.774473 4.224694 1.341483 22 C 1.715395 6.011463 10.129416 5.047568 5.832086 23 C 7.480147 3.588311 1.340314 4.991776 4.852473 24 C 3.981139 7.641436 11.096613 5.128289 6.698761 25 C 7.009470 4.998686 6.173558 4.079555 2.086726 26 C 4.698825 8.732376 12.401623 6.498477 7.842995 27 C 4.972625 8.056486 11.024456 4.850278 6.787587 28 C 6.074031 10.007207 13.503231 7.428230 8.886963 29 C 6.290099 9.421327 12.244902 6.032670 7.967800 30 C 6.756074 10.315294 13.431100 7.227059 8.941361 31 C 8.189830 11.714162 14.696201 8.466048 10.202950 32 H 2.789406 2.389250 6.068607 3.304337 4.042249 33 H 3.267286 3.868776 7.410764 2.536483 2.078875 34 H 3.217252 2.282596 6.429238 3.350060 2.061175 35 H 4.399686 4.970573 6.903979 2.508385 5.191412 36 H 4.818835 3.955335 5.430215 3.119488 5.133911 37 H 3.891962 4.677697 7.063825 3.836454 5.915721 38 H 5.159377 4.537636 6.321417 0.973344 2.546841 39 H 6.418692 4.489402 4.494781 2.347745 3.909481 40 H 6.953558 2.580207 2.608275 5.832308 4.986426 41 H 8.325805 5.190424 2.590190 4.773411 5.423838 42 H 5.677994 2.967971 5.831870 4.872042 2.128664 43 H 2.451675 6.818313 11.089595 6.079649 6.629842 44 H 7.965397 5.997934 6.591970 4.682878 3.127499 45 H 4.424612 8.706290 12.639341 6.989043 8.074520 46 H 4.904124 7.431803 10.097742 3.920600 6.113446 47 H 6.775177 10.869507 14.499895 8.468663 9.801113 48 H 7.116170 9.898521 12.363780 6.199755 8.281657 6 7 8 9 10 6 N 0.000000 7 N 5.223781 0.000000 8 N 7.048479 2.253771 0.000000 9 N 7.614749 10.955678 13.047207 0.000000 10 C 3.212262 2.970091 4.411472 10.373422 0.000000 11 C 2.488169 4.469167 5.834056 10.046637 1.555577 12 C 3.589731 2.427618 3.601473 10.457086 1.547707 13 C 4.647398 3.294658 4.150305 11.796804 1.531854 14 C 2.992615 5.402937 6.895465 10.063144 2.546669 15 C 1.296244 4.945690 6.475993 8.869275 2.534373 16 C 5.514492 4.083041 4.242365 12.910562 2.561737 17 C 5.449958 3.619872 4.524702 12.159324 2.551221 18 C 1.380599 6.097189 7.851806 6.862657 4.404557 19 C 6.840016 4.973250 4.701544 14.200593 3.854741 20 C 6.787310 4.588768 4.959037 13.509805 3.842392 21 C 6.100223 2.198910 1.322740 12.514445 3.525707 22 C 2.315741 6.492651 7.947909 7.761914 4.760047 23 C 7.360954 5.158701 5.021080 14.445339 4.320856 24 C 2.460505 6.872796 8.789648 5.387776 5.526117 25 C 6.531124 1.322010 1.355486 12.107919 4.072552 26 C 3.739487 8.072594 9.902511 4.831568 6.815222 27 C 2.842059 6.693658 8.791399 4.832439 5.587163 28 C 4.877710 8.964174 10.882742 3.509102 7.920799 29 C 4.226284 7.740732 9.878986 3.508922 6.888201 30 C 5.070897 8.814901 10.871146 2.596011 7.951270 31 C 6.474907 9.974101 12.056041 1.158011 9.281389 32 H 3.328677 4.934205 5.913547 10.941223 2.140928 33 H 3.033281 2.720724 4.204997 9.485789 2.159588 34 H 3.995383 3.302494 3.914495 11.064644 2.200523 35 H 2.751238 5.336752 7.092998 9.271608 2.809802 36 H 4.032387 5.491551 6.786362 11.025011 2.768633 37 H 3.216209 6.409112 7.848298 10.086902 3.494293 38 H 3.796734 2.054826 4.152194 9.738410 1.936787 39 H 5.212246 3.576821 4.906499 11.445188 2.724628 40 H 7.583072 5.776925 5.183516 15.051219 4.715296 41 H 7.523438 5.203285 5.603572 13.908858 4.717882 42 H 6.399966 3.226365 2.155042 13.070829 3.915946 43 H 3.358578 7.323145 8.675532 7.724925 5.770524 44 H 7.264371 2.101932 2.150912 12.356660 4.910809 45 H 4.091901 8.465498 10.137782 5.636103 7.100704 46 H 2.469838 5.926138 8.085868 5.651806 4.803060 47 H 5.842464 9.922238 11.778873 3.488695 8.902298 48 H 4.861717 7.887340 10.088366 3.487804 7.222184 11 12 13 14 15 11 C 0.000000 12 C 2.543282 0.000000 13 C 2.521272 2.530161 0.000000 14 C 1.530773 3.902081 3.060373 0.000000 15 C 1.507498 2.888952 3.861555 2.489810 0.000000 16 C 3.167629 3.064985 1.393628 3.842180 4.493974 17 C 3.548369 3.660860 1.395463 3.583363 4.888652 18 C 3.670880 4.423384 5.880047 4.269927 2.216318 19 C 4.441652 4.372727 2.449591 4.855703 5.829337 20 C 4.722964 4.816344 2.436770 4.643397 6.144835 21 C 4.797609 2.527950 3.430280 6.002574 5.393366 22 C 3.914131 4.505302 6.161936 4.777099 2.434774 23 C 5.057025 5.074306 2.789001 5.163043 6.512698 24 C 4.939839 5.570294 7.019062 5.312346 3.585210 25 C 5.598111 3.473707 4.010418 6.515559 6.179741 26 C 6.158911 6.717217 8.316878 6.568311 4.720065 27 C 5.224961 5.819942 7.023326 5.365728 4.127526 28 C 7.353973 7.856086 9.421983 7.642688 5.971210 29 C 6.588294 7.101635 8.297508 6.632596 5.513153 30 C 7.537189 8.022648 9.412639 7.669450 6.301264 31 C 8.921142 9.360452 10.721174 8.981531 7.721452 32 H 1.095034 2.807183 2.643205 2.159113 2.117175 33 H 2.859202 1.092741 3.455194 4.189078 2.641899 34 H 2.721636 1.089894 2.897517 4.203757 3.032566 35 H 2.160349 4.171553 3.511121 1.090472 2.737138 36 H 2.170112 4.239684 2.691376 1.092365 3.443540 37 H 2.162332 4.697408 4.010328 1.092021 2.722821 38 H 3.227304 2.449146 2.686990 3.765858 3.749571 39 H 3.734439 3.916953 2.133394 3.576578 4.908084 40 H 5.159918 5.044450 3.426054 5.647700 6.479837 41 H 5.603885 5.735720 3.423546 5.339584 6.999053 42 H 4.941564 2.860932 3.750684 6.229455 5.528120 43 H 4.948955 5.363051 7.158595 5.825886 3.494370 44 H 6.457665 4.456813 4.797865 7.242775 7.037451 45 H 6.333619 6.888904 8.583783 6.861503 4.838816 46 H 4.580555 5.209103 6.171482 4.625152 3.727624 47 H 8.291186 8.765041 10.410121 8.611041 6.866268 48 H 7.060135 7.537670 8.548410 6.973905 6.151048 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633844 6.767389 0.000000 19 C 1.383891 2.789523 7.991289 0.000000 20 C 2.756124 1.392112 8.106831 2.428007 0.000000 21 C 3.400911 4.184468 6.868288 4.127917 4.804130 22 C 6.651671 7.246985 1.368359 8.007287 8.521261 23 C 2.362414 2.386082 8.616968 1.386679 1.385381 24 C 7.910193 7.745501 1.475047 9.257604 9.116765 25 C 4.534057 4.153724 7.382839 5.130621 4.786123 26 C 9.125483 9.106525 2.508047 10.487002 10.473603 27 C 8.097803 7.515291 2.484266 9.394257 8.887893 28 C 10.321235 10.100731 3.778884 11.674210 11.479222 29 C 9.421239 8.686766 3.763680 10.699338 10.046683 30 C 10.453105 9.912843 4.266671 11.770085 11.285719 31 C 11.807059 11.138513 5.704655 13.108600 12.500037 32 H 2.766166 3.846033 4.315016 3.985970 4.810946 33 H 4.123149 4.470934 3.657779 5.449197 5.722571 34 H 2.941990 4.210066 4.678858 4.229917 5.209936 35 H 4.553075 3.775584 4.070620 5.569602 4.935077 36 H 3.383056 2.958014 5.335305 4.158326 3.803144 37 H 4.575351 4.589276 4.291034 5.533085 5.540383 38 H 3.963474 2.853152 4.916216 5.013624 4.167180 39 H 3.354934 1.083643 6.546953 3.873129 2.148492 40 H 2.153586 3.872149 8.656015 1.082673 3.413310 41 H 3.839156 2.167415 8.869704 3.400454 1.083196 42 H 3.333511 4.692240 7.093565 3.995266 5.203195 43 H 7.567173 8.282036 2.213563 8.914260 9.544720 44 H 5.408511 4.673338 8.123547 5.877514 5.189045 45 H 9.249290 9.498394 2.735354 10.614045 10.840249 46 H 7.328519 6.549725 2.673135 8.580178 7.911471 47 H 11.257588 11.134349 4.655249 12.619443 12.511477 48 H 9.760091 8.770370 4.633771 10.982584 10.095471 21 22 23 24 25 21 C 0.000000 22 C 6.836942 0.000000 23 C 4.755425 8.825833 0.000000 24 C 7.932003 2.536718 9.768106 0.000000 25 C 2.091441 7.701494 5.217863 8.160126 0.000000 26 C 9.017799 3.023002 11.072058 1.401312 9.327566 27 C 8.094658 3.766429 9.713388 1.400817 7.974236 28 C 10.093215 4.404677 12.174685 2.421900 10.200654 29 C 9.275149 4.947811 10.948177 2.421926 8.975119 30 C 10.208627 5.203102 12.118017 2.791765 10.039760 31 C 11.470600 6.616905 13.395025 4.229765 11.158185 32 H 4.769865 4.230583 4.838387 5.697170 5.925082 33 H 3.246122 3.816540 6.102113 4.689568 3.888530 34 H 2.642918 4.443460 5.188196 5.969515 4.134677 35 H 6.320709 4.869155 5.696152 4.862528 6.510328 36 H 5.984029 5.798629 4.303762 6.375100 6.460954 37 H 6.874868 4.678541 5.931188 5.331991 7.535504 38 H 3.770344 5.621212 5.058456 5.620580 3.250840 39 H 4.679788 7.217002 3.372373 7.353837 4.238341 40 H 4.579976 8.523881 2.163013 9.986225 5.829106 41 H 5.640980 9.388780 2.141456 9.781207 5.300455 42 H 1.081193 6.861214 4.880192 8.271500 3.152357 43 H 7.556727 1.079912 9.796384 2.941584 8.487456 44 H 3.135755 8.550932 5.751616 8.772197 1.080499 45 H 9.164524 2.727664 11.317277 2.161903 9.696319 46 H 7.447186 4.030404 8.802216 2.146606 7.210147 47 H 10.968949 5.068737 13.169522 3.406298 11.138742 48 H 9.602589 5.889977 11.099762 3.406635 9.077111 26 27 28 29 30 26 C 0.000000 27 C 2.416522 0.000000 28 C 1.385761 2.791347 0.000000 29 C 2.790842 1.386798 2.428465 0.000000 30 C 2.407480 2.407772 1.400191 1.399159 0.000000 31 C 3.721679 3.722444 2.455619 2.455296 1.438000 32 H 6.805331 6.152438 8.075482 7.531435 8.391661 33 H 5.791731 4.965689 6.890306 6.210081 7.069111 34 H 7.001756 6.435120 8.233535 7.756355 8.564971 35 H 6.181784 4.662863 7.122377 5.846038 6.977441 36 H 7.650000 6.349882 8.707661 7.585250 8.678420 37 H 6.461081 5.537590 7.555082 6.778172 7.692192 38 H 6.960544 5.262474 7.822687 6.352299 7.557211 39 H 8.744821 6.944540 9.631105 8.024087 9.310207 40 H 11.157419 10.229598 12.392997 11.561509 12.577141 41 H 11.162502 9.422062 12.094457 10.501828 11.793479 42 H 9.287504 8.595740 10.442625 9.830984 10.688476 43 H 2.916738 4.303635 4.247197 5.301854 5.276849 44 H 9.946361 8.442160 10.718561 9.333927 10.437569 45 H 1.084542 3.403982 2.134065 3.875256 3.386220 46 H 3.394408 1.083566 3.874832 2.148598 3.394483 47 H 2.149250 3.875421 1.084109 3.409147 2.156811 48 H 3.875022 2.150606 3.409040 1.084208 2.155377 31 32 33 34 35 31 C 0.000000 32 H 9.800934 0.000000 33 H 8.394576 3.329799 0.000000 34 H 9.943526 2.562829 1.782617 0.000000 35 H 8.226134 3.061630 4.268056 4.699145 0.000000 36 H 9.963014 2.502935 4.747264 4.522300 1.777527 37 H 9.004931 2.488126 4.908919 4.831734 1.774773 38 H 8.737505 4.038745 2.566451 3.506401 3.450104 39 H 10.467165 4.300094 4.513428 4.670431 3.444933 40 H 13.942148 4.521023 6.127558 4.696315 6.455900 41 H 12.943696 5.785055 6.577173 6.217377 5.486244 42 H 11.997200 4.678344 3.637190 2.534972 6.706491 43 H 6.618966 5.166798 4.631537 5.205353 5.931740 44 H 11.467773 6.865267 4.778077 5.186471 7.124393 45 H 4.587500 6.825434 5.998240 7.007244 6.636314 46 H 4.600985 5.592397 4.459920 5.933812 3.823973 47 H 2.674195 8.950894 7.786138 9.074485 8.136615 48 H 2.673170 8.067949 6.694447 8.295328 6.075355 36 37 38 39 40 36 H 0.000000 37 H 1.774034 0.000000 38 H 3.962878 4.800872 0.000000 39 H 3.093350 4.631551 2.391592 0.000000 40 H 4.978117 6.202344 5.989224 4.955736 0.000000 41 H 4.459909 6.229753 4.726598 2.502069 4.297531 42 H 6.204787 6.991140 4.581561 5.344987 4.210036 43 H 6.843010 5.655781 6.599438 8.271945 9.364696 44 H 7.147664 8.296631 3.768132 4.599591 6.604616 45 H 7.949052 6.659299 7.481756 9.248818 11.196658 46 H 5.534563 4.949709 4.339385 5.922205 9.467152 47 H 9.687588 8.459882 8.857613 10.690888 13.301128 48 H 7.841294 7.202935 6.443674 8.002437 11.901310 41 42 43 44 45 41 H 0.000000 42 H 6.126206 0.000000 43 H 10.431116 7.512556 0.000000 44 H 5.503715 4.168744 9.340167 0.000000 45 H 11.600673 9.312416 2.268618 10.394479 0.000000 46 H 8.399964 8.015747 4.773047 7.646438 4.295256 47 H 13.147692 11.271567 4.703607 11.667176 2.461519 48 H 10.446111 10.249077 6.321569 9.321177 4.959403 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484846 4.301701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894118 0.0617631 0.0598282 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.8012537915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000022 0.000062 -0.000256 Rot= 1.000000 -0.000007 -0.000006 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1623 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192664 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 0.000017665 -0.000005233 0.000023223 2 9 0.000011166 -0.000006647 -0.000010926 3 9 0.000003582 -0.000001717 -0.000000278 4 8 0.000021371 -0.000004608 -0.000004177 5 7 0.000012847 -0.000014302 -0.000022285 6 7 0.000002644 -0.000005600 -0.000029608 7 7 0.000002686 -0.000005691 0.000022727 8 7 -0.000044559 0.000024014 0.000013468 9 7 0.000026087 0.000008272 -0.000010651 10 6 -0.000008057 0.000014562 -0.000008685 11 6 -0.000009213 -0.000020989 -0.000007000 12 6 0.000002346 -0.000012548 0.000019368 13 6 0.000008724 0.000002366 0.000033823 14 6 -0.000005206 0.000004699 0.000000824 15 6 -0.000008038 0.000015053 -0.000003030 16 6 -0.000002426 0.000005802 -0.000007910 17 6 -0.000008641 -0.000006290 -0.000017309 18 6 0.000007514 -0.000004637 0.000007307 19 6 0.000014216 -0.000004050 0.000015731 20 6 0.000013122 0.000009982 -0.000000829 21 6 0.000001520 0.000019994 -0.000006424 22 6 -0.000010814 -0.000005665 -0.000010799 23 6 -0.000013188 0.000003231 -0.000002439 24 6 -0.000011973 0.000007334 0.000001669 25 6 0.000008240 -0.000016338 0.000020592 26 6 -0.000000617 -0.000009272 0.000019174 27 6 0.000004373 -0.000002337 -0.000010260 28 6 0.000024158 0.000000398 0.000006013 29 6 -0.000009144 0.000008189 -0.000020177 30 6 0.000004730 0.000000764 0.000000875 31 6 -0.000042652 -0.000006470 0.000013719 32 1 -0.000008065 0.000006906 -0.000007769 33 1 -0.000001825 -0.000006224 0.000002182 34 1 0.000002109 0.000002330 0.000002424 35 1 0.000001933 0.000001672 -0.000008451 36 1 0.000007693 0.000000504 0.000001516 37 1 0.000001195 0.000003253 -0.000002432 38 1 -0.000013796 -0.000001187 -0.000005734 39 1 -0.000006093 0.000002783 -0.000001156 40 1 -0.000003136 -0.000001605 -0.000000427 41 1 -0.000001028 0.000002793 -0.000002294 42 1 0.000008477 -0.000001937 -0.000001555 43 1 -0.000002630 -0.000006786 0.000002582 44 1 0.000000588 -0.000002434 0.000007966 45 1 0.000003677 0.000003929 -0.000012477 46 1 0.000003970 0.000003614 0.000000333 47 1 -0.000003049 -0.000002122 -0.000001363 48 1 -0.000002485 0.000002244 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044559 RMS 0.000011450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036916 RMS 0.000007798 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.25D-07 DEPred=-7.27D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 5.26D-03 DXMaxT set to 1.60D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00306 0.00438 0.00494 0.00712 0.00870 Eigenvalues --- 0.00974 0.01074 0.01301 0.01379 0.01509 Eigenvalues --- 0.01581 0.01710 0.01742 0.01790 0.02005 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02170 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02287 0.02395 0.02431 0.02496 0.02562 Eigenvalues --- 0.02647 0.02759 0.03968 0.04889 0.05018 Eigenvalues --- 0.05452 0.05640 0.05703 0.05730 0.06039 Eigenvalues --- 0.06747 0.07520 0.08450 0.09180 0.12451 Eigenvalues --- 0.14678 0.15856 0.15972 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16024 0.16048 0.16126 0.16873 Eigenvalues --- 0.17155 0.18959 0.19740 0.21952 0.22283 Eigenvalues --- 0.22557 0.22674 0.23276 0.23565 0.23864 Eigenvalues --- 0.24161 0.24417 0.24596 0.24897 0.24979 Eigenvalues --- 0.25000 0.25067 0.25529 0.25968 0.26566 Eigenvalues --- 0.27902 0.28254 0.28942 0.29353 0.29701 Eigenvalues --- 0.30840 0.31913 0.32803 0.33879 0.34339 Eigenvalues --- 0.34463 0.34572 0.34594 0.34849 0.35233 Eigenvalues --- 0.35376 0.35472 0.35483 0.35517 0.35560 Eigenvalues --- 0.35615 0.35700 0.35863 0.36005 0.36089 Eigenvalues --- 0.36619 0.39009 0.39718 0.41885 0.42504 Eigenvalues --- 0.42975 0.43596 0.45191 0.45708 0.45946 Eigenvalues --- 0.46612 0.46875 0.47151 0.47510 0.47604 Eigenvalues --- 0.47910 0.48130 0.49233 0.49495 0.52410 Eigenvalues --- 0.52827 0.53428 0.54917 0.56658 0.60364 Eigenvalues --- 0.62062 0.65469 1.29361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.39855966D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00450 0.07560 0.12605 -0.10017 -0.02860 RFO-DIIS coefs: -0.02675 -0.01830 -0.01280 -0.01953 Iteration 1 RMS(Cart)= 0.00100020 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29686 0.00002 -0.00016 0.00018 0.00002 3.29688 R2 3.24163 -0.00001 0.00000 -0.00004 -0.00003 3.24160 R3 2.55400 -0.00001 -0.00004 0.00002 -0.00002 2.55398 R4 2.53283 -0.00000 0.00006 -0.00006 -0.00000 2.53282 R5 2.65945 0.00001 0.00009 -0.00004 0.00005 2.65950 R6 1.83935 0.00000 0.00001 0.00000 0.00001 1.83936 R7 2.54937 -0.00003 0.00004 -0.00009 -0.00006 2.54931 R8 2.74165 0.00001 0.00005 -0.00001 0.00003 2.74168 R9 2.53504 0.00002 -0.00007 0.00010 0.00003 2.53507 R10 2.44955 0.00001 0.00005 -0.00001 0.00004 2.44958 R11 2.60895 0.00001 -0.00005 0.00006 0.00001 2.60897 R12 2.49824 0.00001 0.00001 0.00001 0.00002 2.49826 R13 2.49962 0.00001 0.00006 -0.00004 0.00002 2.49964 R14 2.56150 0.00001 -0.00003 0.00003 0.00000 2.56150 R15 2.18832 0.00003 -0.00001 0.00003 0.00002 2.18834 R16 2.93961 -0.00000 -0.00005 0.00004 -0.00001 2.93961 R17 2.92474 0.00002 -0.00001 0.00008 0.00008 2.92482 R18 2.89479 -0.00002 -0.00007 0.00003 -0.00003 2.89475 R19 2.89274 -0.00001 0.00000 -0.00001 -0.00001 2.89273 R20 2.84876 0.00000 0.00003 -0.00000 0.00002 2.84878 R21 2.06931 -0.00000 0.00004 -0.00005 -0.00001 2.06931 R22 2.06498 -0.00000 -0.00001 -0.00000 -0.00001 2.06497 R23 2.05960 -0.00000 0.00000 -0.00001 -0.00001 2.05959 R24 2.63358 -0.00002 0.00002 -0.00003 -0.00002 2.63356 R25 2.63704 0.00002 -0.00007 0.00009 0.00003 2.63707 R26 2.06069 0.00001 -0.00001 0.00002 0.00001 2.06071 R27 2.06427 -0.00001 0.00001 -0.00004 -0.00003 2.06424 R28 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 R29 2.61518 -0.00001 0.00000 -0.00004 -0.00004 2.61514 R30 2.63071 -0.00001 0.00004 -0.00004 -0.00000 2.63071 R31 2.04779 -0.00000 0.00001 -0.00002 -0.00001 2.04778 R32 2.58582 0.00000 0.00002 -0.00001 0.00001 2.58583 R33 2.78743 -0.00000 0.00000 0.00001 0.00002 2.78745 R34 2.62044 0.00001 -0.00001 0.00005 0.00004 2.62049 R35 2.04595 0.00000 -0.00001 0.00002 0.00001 2.04596 R36 2.61799 0.00001 -0.00004 0.00005 0.00001 2.61800 R37 2.04694 0.00000 -0.00001 0.00002 0.00001 2.04696 R38 2.04316 -0.00001 0.00001 -0.00003 -0.00002 2.04314 R39 2.04074 0.00000 -0.00001 0.00001 0.00001 2.04074 R40 2.64810 0.00001 -0.00000 0.00004 0.00004 2.64814 R41 2.64716 0.00001 -0.00004 0.00008 0.00004 2.64720 R42 2.04185 -0.00000 0.00001 -0.00002 -0.00001 2.04184 R43 2.61871 0.00001 -0.00001 0.00000 -0.00000 2.61870 R44 2.04949 -0.00001 0.00001 -0.00004 -0.00003 2.04946 R45 2.62067 -0.00001 0.00003 -0.00005 -0.00002 2.62064 R46 2.04764 -0.00000 0.00001 -0.00003 -0.00002 2.04762 R47 2.64598 0.00001 -0.00001 0.00005 0.00004 2.64602 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64403 0.00001 -0.00002 0.00004 0.00002 2.64405 R50 2.04886 -0.00000 -0.00000 0.00001 0.00000 2.04886 R51 2.71743 -0.00002 0.00003 -0.00008 -0.00005 2.71737 A1 1.56108 -0.00000 0.00005 -0.00006 -0.00001 1.56107 A2 1.87599 -0.00000 -0.00007 -0.00005 -0.00012 1.87587 A3 2.09771 0.00001 0.00006 0.00001 0.00007 2.09777 A4 1.91332 -0.00001 0.00002 -0.00004 -0.00003 1.91329 A5 2.26358 0.00001 -0.00009 0.00009 -0.00001 2.26357 A6 1.95024 -0.00001 -0.00000 -0.00004 -0.00004 1.95021 A7 1.79319 0.00000 0.00005 -0.00009 -0.00003 1.79315 A8 1.79211 -0.00004 0.00010 -0.00023 -0.00013 1.79198 A9 1.87171 0.00000 0.00010 -0.00010 -0.00000 1.87170 A10 1.90136 0.00001 -0.00008 0.00015 0.00007 1.90143 A11 1.92930 0.00000 -0.00002 0.00013 0.00012 1.92942 A12 1.92123 -0.00001 0.00001 -0.00011 -0.00009 1.92114 A13 1.91103 -0.00001 -0.00003 -0.00010 -0.00013 1.91090 A14 1.92840 0.00000 0.00001 0.00003 0.00004 1.92844 A15 1.94085 0.00001 0.00007 0.00001 0.00008 1.94093 A16 1.94874 -0.00000 0.00004 -0.00006 -0.00002 1.94872 A17 1.85788 -0.00001 -0.00002 -0.00011 -0.00013 1.85775 A18 1.92097 -0.00001 0.00003 -0.00004 -0.00002 1.92096 A19 1.91124 0.00000 -0.00007 0.00011 0.00004 1.91127 A20 1.88195 0.00001 -0.00005 0.00010 0.00005 1.88200 A21 1.92751 0.00002 -0.00004 0.00010 0.00006 1.92756 A22 1.89923 -0.00000 0.00005 0.00000 0.00005 1.89928 A23 1.87779 -0.00001 -0.00005 -0.00002 -0.00007 1.87773 A24 1.89401 -0.00001 -0.00002 -0.00006 -0.00007 1.89394 A25 1.95325 0.00000 0.00004 0.00003 0.00007 1.95332 A26 1.91143 0.00000 0.00002 -0.00005 -0.00004 1.91139 A27 2.13238 -0.00003 -0.00011 -0.00003 -0.00014 2.13224 A28 2.11537 0.00002 0.00005 0.00007 0.00012 2.11549 A29 2.03543 0.00000 0.00005 -0.00004 0.00002 2.03545 A30 1.91759 0.00001 0.00001 0.00003 0.00005 1.91763 A31 1.92912 0.00000 0.00001 0.00000 0.00001 1.92912 A32 1.91873 -0.00001 0.00001 -0.00006 -0.00004 1.91869 A33 1.90311 -0.00000 -0.00001 0.00002 0.00001 1.90312 A34 1.89921 -0.00000 -0.00002 0.00001 -0.00001 1.89920 A35 1.89563 0.00000 -0.00001 0.00000 -0.00001 1.89563 A36 1.98876 0.00000 -0.00001 0.00002 0.00002 1.98878 A37 2.11383 -0.00000 0.00003 0.00003 0.00006 2.11389 A38 2.18059 -0.00000 -0.00002 -0.00005 -0.00007 2.18051 A39 2.07461 -0.00002 -0.00003 -0.00005 -0.00008 2.07453 A40 2.04865 0.00001 0.00008 -0.00001 0.00006 2.04871 A41 2.15990 0.00001 -0.00004 0.00006 0.00002 2.15991 A42 2.12738 -0.00000 -0.00002 -0.00001 -0.00002 2.12736 A43 2.06321 0.00001 0.00006 -0.00000 0.00006 2.06326 A44 2.09256 -0.00000 -0.00005 0.00001 -0.00004 2.09253 A45 2.00346 0.00000 0.00002 0.00000 0.00002 2.00347 A46 2.07629 -0.00000 0.00000 0.00002 0.00002 2.07631 A47 2.20341 -0.00000 -0.00002 -0.00002 -0.00004 2.20337 A48 2.04219 -0.00000 -0.00001 -0.00001 -0.00002 2.04217 A49 2.11467 0.00001 -0.00000 0.00005 0.00004 2.11471 A50 2.12632 -0.00000 0.00001 -0.00003 -0.00002 2.12630 A51 2.06693 -0.00000 -0.00003 0.00002 -0.00000 2.06692 A52 2.12471 -0.00000 -0.00003 0.00002 -0.00001 2.12470 A53 2.09155 0.00000 0.00005 -0.00004 0.00001 2.09156 A54 1.92505 0.00003 -0.00007 0.00016 0.00009 1.92514 A55 2.13969 -0.00002 0.00009 -0.00014 -0.00006 2.13963 A56 2.21842 -0.00001 -0.00002 -0.00001 -0.00003 2.21839 A57 1.92121 0.00001 -0.00006 0.00007 0.00001 1.92122 A58 2.10987 -0.00001 -0.00001 -0.00004 -0.00005 2.10982 A59 2.25206 0.00000 0.00006 -0.00002 0.00004 2.25210 A60 2.06666 0.00000 -0.00004 0.00003 -0.00001 2.06665 A61 2.08199 -0.00000 -0.00000 0.00000 -0.00000 2.08199 A62 2.13454 -0.00000 0.00004 -0.00003 0.00001 2.13455 A63 2.11798 -0.00000 0.00002 -0.00005 -0.00003 2.11795 A64 2.08527 -0.00000 0.00001 0.00000 0.00001 2.08528 A65 2.07994 0.00000 -0.00003 0.00004 0.00002 2.07995 A66 2.00092 0.00002 -0.00010 0.00021 0.00010 2.00102 A67 2.12478 -0.00001 0.00005 -0.00012 -0.00008 2.12470 A68 2.15748 -0.00001 0.00006 -0.00009 -0.00003 2.15745 A69 2.10624 -0.00000 0.00001 -0.00002 -0.00001 2.10623 A70 2.09977 0.00000 0.00000 0.00003 0.00003 2.09980 A71 2.07710 -0.00000 -0.00002 -0.00000 -0.00002 2.07708 A72 2.10560 0.00000 0.00001 -0.00000 0.00001 2.10561 A73 2.07685 0.00000 0.00002 -0.00000 0.00002 2.07687 A74 2.10073 -0.00000 -0.00004 0.00001 -0.00003 2.10070 A75 2.08690 -0.00001 0.00002 -0.00005 -0.00003 2.08687 A76 2.10261 0.00000 -0.00001 0.00001 -0.00001 2.10261 A77 2.09365 0.00001 -0.00000 0.00005 0.00004 2.09369 A78 2.08732 -0.00001 0.00001 -0.00006 -0.00004 2.08728 A79 2.10318 0.00000 -0.00002 0.00002 -0.00000 2.10317 A80 2.09269 0.00001 0.00001 0.00004 0.00004 2.09273 A81 2.10035 0.00001 -0.00003 0.00009 0.00006 2.10041 A82 2.09102 -0.00001 0.00003 -0.00006 -0.00003 2.09099 A83 2.09181 -0.00001 0.00000 -0.00003 -0.00003 2.09178 A84 3.14172 -0.00001 0.00002 -0.00011 -0.00010 3.14163 A85 3.14156 0.00000 0.00001 0.00010 0.00011 3.14167 D1 0.00615 0.00000 0.00005 0.00007 0.00012 0.00627 D2 -3.13801 -0.00000 -0.00007 -0.00006 -0.00012 -3.13814 D3 -0.00614 -0.00000 -0.00000 -0.00007 -0.00007 -0.00621 D4 3.12633 -0.00000 0.00000 0.00001 0.00001 3.12634 D5 -2.89808 -0.00001 -0.00120 -0.00006 -0.00126 -2.89934 D6 -0.81918 -0.00001 -0.00117 -0.00017 -0.00134 -0.82051 D7 1.30289 -0.00000 -0.00122 0.00005 -0.00117 1.30172 D8 3.02856 0.00000 -0.00009 0.00012 0.00003 3.02860 D9 0.01418 -0.00000 0.00008 -0.00027 -0.00019 0.01399 D10 -1.02050 0.00000 0.00051 -0.00029 0.00023 -1.02027 D11 1.05676 -0.00000 0.00050 -0.00030 0.00020 1.05697 D12 3.12628 -0.00001 0.00052 -0.00037 0.00015 3.12642 D13 1.96517 0.00000 0.00032 0.00017 0.00049 1.96567 D14 -2.24075 0.00000 0.00030 0.00017 0.00047 -2.24028 D15 -0.17124 -0.00000 0.00033 0.00009 0.00042 -0.17083 D16 -0.02003 0.00000 -0.00008 0.00031 0.00023 -0.01980 D17 3.12866 0.00000 -0.00011 0.00028 0.00017 3.12883 D18 -3.01863 -0.00000 0.00009 -0.00011 -0.00002 -3.01865 D19 0.13006 -0.00000 0.00006 -0.00014 -0.00008 0.12998 D20 -0.00426 -0.00000 -0.00008 -0.00006 -0.00014 -0.00439 D21 3.14002 0.00000 0.00004 0.00008 0.00012 3.14014 D22 -0.00069 0.00000 0.00008 0.00000 0.00008 -0.00061 D23 -3.13484 0.00000 -0.00002 0.00010 0.00008 -3.13476 D24 -0.00414 0.00000 -0.00005 0.00013 0.00009 -0.00406 D25 3.13219 0.00000 -0.00004 0.00014 0.00009 3.13228 D26 0.01614 -0.00000 0.00005 -0.00022 -0.00017 0.01598 D27 -3.13294 -0.00000 0.00008 -0.00018 -0.00010 -3.13305 D28 -0.00735 0.00000 0.00000 0.00005 0.00005 -0.00731 D29 3.13962 0.00000 -0.00000 0.00004 0.00004 3.13966 D30 -0.92776 0.00001 0.00004 0.00011 0.00015 -0.92761 D31 1.22533 0.00000 0.00016 0.00001 0.00016 1.22549 D32 -3.00830 0.00000 0.00010 0.00003 0.00013 -3.00817 D33 -2.99382 -0.00000 0.00007 0.00004 0.00011 -2.99371 D34 -0.84074 -0.00000 0.00018 -0.00005 0.00013 -0.84061 D35 1.20882 -0.00000 0.00013 -0.00003 0.00010 1.20892 D36 1.16616 0.00001 0.00006 0.00015 0.00021 1.16637 D37 -2.96394 0.00000 0.00018 0.00005 0.00023 -2.96372 D38 -0.91439 0.00000 0.00012 0.00007 0.00020 -0.91419 D39 1.29045 0.00000 0.00019 0.00012 0.00031 1.29076 D40 -0.78997 -0.00000 0.00017 0.00009 0.00026 -0.78971 D41 -2.90120 0.00000 0.00013 0.00018 0.00031 -2.90089 D42 -2.94500 0.00001 0.00027 0.00002 0.00029 -2.94470 D43 1.25776 0.00000 0.00025 -0.00001 0.00024 1.25801 D44 -0.85347 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-0.00000 -0.00034 -0.00006 -0.00040 -1.03883 D63 1.86246 -0.00001 -0.00046 -0.00001 -0.00047 1.86199 D64 -1.28199 -0.00001 -0.00059 -0.00015 -0.00074 -1.28274 D65 -2.25641 0.00000 -0.00033 -0.00007 -0.00040 -2.25681 D66 0.88232 -0.00000 -0.00045 -0.00022 -0.00067 0.88165 D67 -0.17253 0.00000 -0.00043 0.00010 -0.00033 -0.17286 D68 2.96620 -0.00000 -0.00056 -0.00004 -0.00061 2.96559 D69 0.00766 -0.00000 0.00003 -0.00000 0.00003 0.00769 D70 3.14035 0.00000 0.00007 0.00012 0.00018 3.14053 D71 -3.13498 -0.00001 -0.00011 -0.00011 -0.00022 -3.13520 D72 -0.00229 -0.00000 -0.00007 0.00001 -0.00007 -0.00236 D73 3.14050 -0.00000 -0.00009 -0.00005 -0.00014 3.14036 D74 0.00774 -0.00000 -0.00008 -0.00010 -0.00017 0.00756 D75 -0.00006 0.00000 0.00005 0.00006 0.00011 0.00005 D76 -3.13282 0.00000 0.00006 0.00001 0.00007 -3.13274 D77 3.13582 0.00000 0.00008 0.00007 0.00015 3.13597 D78 -0.00408 0.00000 0.00005 0.00006 0.00011 -0.00397 D79 0.00301 -0.00000 0.00005 -0.00005 -0.00000 0.00301 D80 -3.13690 -0.00000 0.00001 -0.00005 -0.00004 -3.13694 D81 0.00150 -0.00000 -0.00000 -0.00008 -0.00008 0.00142 D82 -3.13971 0.00000 -0.00003 0.00004 0.00001 -3.13971 D83 3.13411 -0.00000 -0.00001 -0.00003 -0.00005 3.13407 D84 -0.00710 0.00000 -0.00005 0.00009 0.00004 -0.00706 D85 0.00527 -0.00000 -0.00004 0.00005 0.00001 0.00528 D86 -3.12625 -0.00000 -0.00004 -0.00003 -0.00007 -3.12633 D87 3.13878 -0.00000 0.00007 -0.00006 0.00001 3.13879 D88 0.00726 -0.00000 0.00006 -0.00014 -0.00007 0.00719 D89 -2.95386 -0.00000 -0.00020 -0.00039 -0.00059 -2.95445 D90 0.18789 -0.00001 -0.00018 -0.00050 -0.00068 0.18722 D91 0.19611 -0.00000 -0.00032 -0.00028 -0.00059 0.19552 D92 -2.94532 -0.00000 -0.00029 -0.00039 -0.00068 -2.94599 D93 3.14107 -0.00000 0.00004 -0.00012 -0.00008 3.14098 D94 -0.00142 0.00000 0.00001 0.00003 0.00004 -0.00138 D95 -0.00223 -0.00000 0.00008 -0.00012 -0.00005 -0.00227 D96 3.13848 0.00000 0.00004 0.00003 0.00007 3.13855 D97 3.13996 0.00000 -0.00006 0.00019 0.00013 3.14008 D98 -0.00074 0.00000 -0.00003 0.00003 0.00001 -0.00073 D99 -0.00201 0.00000 -0.00003 0.00007 0.00004 -0.00197 D100 3.14049 -0.00000 0.00000 -0.00009 -0.00008 3.14040 D101 -3.13325 -0.00000 0.00000 -0.00008 -0.00008 -3.13333 D102 0.02159 -0.00000 -0.00001 -0.00013 -0.00013 0.02146 D103 0.00818 0.00000 -0.00002 0.00003 0.00000 0.00818 D104 -3.12016 -0.00000 -0.00003 -0.00001 -0.00005 -3.12021 D105 3.13499 0.00000 -0.00001 0.00008 0.00007 3.13506 D106 -0.00379 0.00000 -0.00001 0.00010 0.00009 -0.00370 D107 -0.00645 -0.00000 0.00002 -0.00003 -0.00001 -0.00646 D108 3.13797 -0.00000 0.00002 -0.00001 0.00001 3.13797 D109 -0.00449 -0.00000 0.00001 -0.00001 0.00000 -0.00449 D110 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D111 3.12402 0.00000 0.00002 0.00003 0.00006 3.12407 D112 -0.01091 0.00000 0.00001 0.00004 0.00005 -0.01086 D113 0.00107 0.00000 -0.00001 0.00001 0.00001 0.00108 D114 -3.13879 -0.00000 -0.00000 0.00000 0.00000 -3.13879 D115 3.13980 -0.00000 -0.00000 -0.00001 -0.00001 3.13979 D116 -0.00006 -0.00000 0.00000 -0.00002 -0.00002 -0.00008 D117 -0.00100 0.00000 -0.00000 -0.00001 -0.00001 -0.00101 D118 -3.13940 0.00000 -0.00001 0.00000 -0.00001 -3.13941 D119 3.13396 -0.00000 0.00002 -0.00001 0.00000 3.13396 D120 -0.00444 0.00000 0.00001 -0.00000 0.00000 -0.00443 D121 0.00271 -0.00000 -0.00000 0.00000 -0.00000 0.00270 D122 3.14110 -0.00000 0.00001 -0.00001 -0.00000 3.14110 D123 -3.14061 0.00000 -0.00001 0.00002 0.00001 -3.14060 D124 -0.00221 -0.00000 0.00000 0.00001 0.00001 -0.00220 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004952 0.000006 NO RMS Displacement 0.001000 0.000004 NO Predicted change in Energy=-6.944995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757063 -1.551106 2.613043 2 9 0 -3.554623 -0.922462 1.741249 3 9 0 -6.939490 -0.986743 -1.488720 4 8 0 -0.783699 0.305500 -1.223256 5 7 0 -2.202449 2.004770 0.783274 6 7 0 1.568927 -1.037391 0.238807 7 7 0 -1.993512 2.742501 -0.326681 8 7 0 -3.828514 3.466349 0.763584 9 7 0 8.696182 0.782181 -1.729882 10 6 0 -1.506497 -0.179961 -0.117582 11 6 0 -0.867718 -1.538381 0.290414 12 6 0 -1.386618 0.834065 1.045562 13 6 0 -2.976383 -0.397770 -0.489759 14 6 0 -0.783143 -2.491569 -0.904379 15 6 0 0.498371 -1.350061 0.899448 16 6 0 -3.934395 -0.763497 0.453973 17 6 0 -3.420983 -0.238864 -1.802938 18 6 0 2.668609 -0.932896 1.066968 19 6 0 -5.270008 -0.967463 0.154574 20 6 0 -4.752975 -0.434576 -2.157155 21 6 0 -3.305244 2.438876 1.411777 22 6 0 2.415502 -1.173830 2.389958 23 6 0 -5.652424 -0.795590 -1.167227 24 6 0 3.973389 -0.574099 0.479940 25 6 0 -2.992430 3.607849 -0.293908 26 6 0 5.157879 -0.669049 1.222708 27 6 0 4.033290 -0.128869 -0.846912 28 6 0 6.375065 -0.319032 0.660326 29 6 0 5.246070 0.222149 -1.420606 30 6 0 6.420330 0.128783 -0.665573 31 6 0 7.680975 0.490746 -1.255083 32 1 0 -1.519982 -1.969793 1.056915 33 1 0 -0.342097 1.143896 1.129537 34 1 0 -1.717194 0.407784 1.992589 35 1 0 -0.124104 -2.073648 -1.666059 36 1 0 -1.772948 -2.651000 -1.338076 37 1 0 -0.383702 -3.455985 -0.583678 38 1 0 -1.025831 1.240603 -1.343095 39 1 0 -2.695902 0.037117 -2.559486 40 1 0 -5.980005 -1.247042 0.922644 41 1 0 -5.095075 -0.312226 -3.177609 42 1 0 -3.673242 1.985967 2.321944 43 1 0 3.094708 -1.143025 3.228973 44 1 0 -3.114141 4.364492 -1.055580 45 1 0 5.135370 -1.030333 2.245041 46 1 0 3.116087 -0.059774 -1.419672 47 1 0 7.289618 -0.395705 1.237392 48 1 0 5.289489 0.568927 -2.446944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443631 0.000000 3 F 8.739559 4.679119 0.000000 4 O 4.531900 4.239599 6.295564 0.000000 5 N 4.975040 3.363745 6.045714 2.987730 0.000000 6 N 2.561254 5.340535 8.682170 3.078284 4.875907 7 N 5.885805 4.488358 6.302404 2.864694 1.349037 8 N 7.044350 4.504721 5.880568 4.817614 2.186478 9 N 9.345311 12.846665 15.737265 9.505369 11.251260 10 C 3.802637 2.863806 5.661125 1.407347 2.463521 11 C 2.834551 3.115083 6.351066 2.387080 3.818159 12 C 3.569511 2.875693 6.369640 2.406331 1.450836 13 C 4.989607 2.363697 4.129289 2.416706 2.826975 14 C 3.953349 4.140357 6.364477 2.815187 5.007961 15 C 1.744634 4.161519 7.820302 2.981687 4.308459 16 C 5.224145 1.351509 3.585316 3.725955 3.281978 17 C 6.219239 3.611984 3.610809 2.754566 3.634172 18 C 2.535062 6.259664 9.942334 4.324024 5.695400 19 C 6.535311 2.337115 2.342639 4.862697 4.317331 20 C 7.373056 4.107510 2.352136 4.144277 4.593660 21 C 5.819392 3.386640 5.775422 4.225267 1.341499 22 C 1.715378 6.010524 10.128920 5.047635 5.831844 23 C 7.479490 3.588328 1.340312 4.991995 4.852710 24 C 3.981134 7.640892 11.096704 5.128787 6.699519 25 C 7.008843 4.998164 6.173908 4.080158 2.086685 26 C 4.698749 8.731598 12.401577 6.498833 7.843268 27 C 4.972696 8.056352 11.024961 4.851154 6.789283 28 C 6.073966 10.006560 13.503393 7.428716 8.887572 29 C 6.290146 9.421235 12.245568 6.033574 7.969647 30 C 6.756030 10.314921 13.431558 7.227743 8.942639 31 C 8.189757 11.713831 14.696787 8.466760 10.204374 32 H 2.789583 2.388510 6.067760 3.304278 4.042004 33 H 3.266800 3.868378 7.410836 2.536445 2.078921 34 H 3.216234 2.282296 6.429355 3.350154 2.061136 35 H 4.400025 4.970256 6.903789 2.508283 5.191555 36 H 4.818928 3.955307 5.430064 3.119726 5.134276 37 H 3.892163 4.677474 7.063611 3.836382 5.915762 38 H 5.159785 4.537270 6.320889 0.973348 2.547513 39 H 6.418760 4.489378 4.494760 2.348204 3.910140 40 H 6.952552 2.580299 2.608265 5.832398 4.986344 41 H 8.325502 5.190428 2.590209 4.773787 5.424421 42 H 5.676551 2.968204 5.833227 4.872563 2.128636 43 H 2.451629 6.817300 11.089012 6.079688 6.629475 44 H 7.964880 5.997346 6.592164 4.683428 3.127436 45 H 4.424500 8.705253 12.639031 6.989199 8.074169 46 H 4.904269 7.431960 10.098448 3.921777 6.115728 47 H 6.775075 10.868712 14.499949 8.469056 9.801420 48 H 7.116241 9.898663 12.364717 6.200840 8.284026 6 7 8 9 10 6 N 0.000000 7 N 5.224781 0.000000 8 N 7.049215 2.253856 0.000000 9 N 7.614745 10.958166 13.049527 0.000000 10 C 3.212543 2.970133 4.411779 10.374001 0.000000 11 C 2.488150 4.469247 5.834169 10.046631 1.555572 12 C 3.590049 2.427653 3.601567 10.457947 1.547747 13 C 4.647555 3.294531 4.150713 11.797414 1.531836 14 C 2.992281 5.403168 6.895882 10.062629 2.546729 15 C 1.296263 4.945901 6.475971 8.869269 2.534360 16 C 5.514333 4.082704 4.242484 12.910842 2.561617 17 C 5.450282 3.620159 4.525674 12.160328 2.551304 18 C 1.380605 6.098047 7.852262 6.862616 4.404722 19 C 6.839811 4.973014 4.701860 14.200947 3.854639 20 C 6.787523 4.589019 4.960098 13.510843 3.842436 21 C 6.100642 2.198878 1.322750 12.515946 3.526008 22 C 2.315762 6.492856 7.947584 7.761830 4.760000 23 C 7.360931 5.158706 5.021833 14.446053 4.320818 24 C 2.460533 6.874182 8.790641 5.387725 5.526439 25 C 6.532076 1.322021 1.355488 12.110742 4.072664 26 C 3.739561 8.073517 9.902907 4.831506 6.815386 27 C 2.842056 6.696099 8.793592 4.832413 5.587823 28 C 4.877774 8.965503 10.883603 3.509038 7.921080 29 C 4.226284 7.743410 9.881478 3.508926 6.888884 30 C 5.070895 8.816978 10.872931 2.595995 7.951742 31 C 6.474878 9.976373 12.058091 1.158022 9.281885 32 H 3.328669 4.933993 5.913291 10.941189 2.140823 33 H 3.033715 2.720896 4.205093 9.486707 2.159567 34 H 3.995356 3.302464 3.914453 11.065052 2.200604 35 H 2.751126 5.337032 7.093475 9.271315 2.809776 36 H 4.032174 5.491942 6.787068 11.024651 2.768870 37 H 3.215407 6.409272 7.848602 10.085640 3.494317 38 H 3.797953 2.055530 4.152960 9.740498 1.936730 39 H 5.212848 3.577412 4.907672 11.446526 2.724831 40 H 7.582741 5.776625 5.183654 15.051382 4.715189 41 H 7.523742 5.203733 5.604891 13.910155 4.717961 42 H 6.400038 3.226306 2.155024 13.071690 3.916288 43 H 3.358609 7.323249 8.674992 7.724842 5.770442 44 H 7.265460 2.101894 2.150895 12.360072 4.910846 45 H 4.092009 8.465754 10.137360 5.636010 7.100670 46 H 2.469816 5.929196 8.088735 5.651777 4.803974 47 H 5.842537 9.923263 11.779338 3.488632 8.902479 48 H 4.861697 7.890630 10.091607 3.487867 7.223031 11 12 13 14 15 11 C 0.000000 12 C 2.543228 0.000000 13 C 2.521137 2.530213 0.000000 14 C 1.530768 3.902089 3.060426 0.000000 15 C 1.507510 2.888761 3.861434 2.489802 0.000000 16 C 3.167287 3.064857 1.393619 3.842102 4.493543 17 C 3.548243 3.661115 1.395478 3.583335 4.888659 18 C 3.670866 4.423515 5.880110 4.269691 2.216308 19 C 4.441234 4.372651 2.449578 4.855537 5.828844 20 C 4.722732 4.816555 2.436769 4.643300 6.144719 21 C 4.797662 2.527974 3.430823 6.002905 5.393145 22 C 3.914143 4.505015 6.161774 4.777072 2.434762 23 C 5.056666 5.074377 2.788982 5.162880 6.512363 24 C 4.939846 5.570686 7.019312 5.312027 3.585227 25 C 5.598171 3.473714 4.010437 6.515868 6.179860 26 C 6.158955 6.717230 8.316992 6.568244 4.720094 27 C 5.224951 5.821006 7.023915 5.365043 4.127558 28 C 7.354016 7.856321 9.422233 7.642524 5.971242 29 C 6.588282 7.102745 8.298163 6.631906 5.513179 30 C 7.537173 8.023331 9.413096 7.668982 6.301259 31 C 8.921102 9.361201 10.721682 8.981007 7.721423 32 H 1.095029 2.807051 2.642832 2.159134 2.117219 33 H 2.859199 1.092736 3.455187 4.189027 2.641808 34 H 2.721502 1.089888 2.897677 4.203705 3.032112 35 H 2.160384 4.171525 3.511088 1.090480 2.737313 36 H 2.170102 4.239889 2.691643 1.092349 3.443523 37 H 2.162293 4.697317 4.010423 1.092016 2.722615 38 H 3.227399 2.449719 2.686466 3.765698 3.750165 39 H 3.734486 3.917362 2.133440 3.576630 4.908347 40 H 5.159464 5.044335 3.426061 5.647498 6.479237 41 H 5.603676 5.736009 3.423552 5.339464 6.999010 42 H 4.941570 2.860888 3.751465 6.229781 5.527652 43 H 4.948965 5.362691 7.158388 5.825882 3.494354 44 H 6.457711 4.456798 4.797736 7.243065 7.037649 45 H 6.333699 6.888473 8.583694 6.861694 4.838863 46 H 4.580543 5.210631 6.172290 4.624192 3.727679 47 H 8.291236 8.765056 10.410275 8.610998 6.866296 48 H 7.060104 7.539119 8.549252 6.973019 6.151070 16 17 18 19 20 16 C 0.000000 17 C 2.373284 0.000000 18 C 6.633561 6.767656 0.000000 19 C 1.383872 2.789552 7.990951 0.000000 20 C 2.756130 1.392112 8.106985 2.428041 0.000000 21 C 3.401237 4.185460 6.868381 4.128438 4.805198 22 C 6.651136 7.247005 1.368362 8.006659 8.521138 23 C 2.362402 2.386084 8.616848 1.386702 1.385387 24 C 7.910095 7.746009 1.475055 9.257483 9.117191 25 C 4.533795 4.154279 7.383611 5.130495 4.786692 26 C 9.125203 9.106946 2.508054 10.486696 10.473943 27 C 8.098090 7.516134 2.484301 9.394550 8.888681 28 C 10.321100 10.101320 3.778889 11.674073 11.479758 29 C 9.421597 8.687723 3.763703 10.699732 10.047622 30 C 10.453223 9.913637 4.266646 11.770233 11.286493 31 C 11.807236 11.139387 5.704602 13.108832 12.500922 32 H 2.765516 3.845604 4.315039 3.985169 4.810341 33 H 4.123002 4.471126 3.658051 5.449100 5.722741 34 H 2.941976 4.210353 4.678618 4.229905 5.210175 35 H 4.552950 3.775524 4.070626 5.569442 4.934995 36 H 3.383188 2.958127 5.335124 4.158332 3.803154 37 H 4.575328 4.589285 4.290363 5.532968 5.540333 38 H 3.963031 2.852548 4.917458 5.013143 4.166595 39 H 3.354964 1.083639 6.547525 3.873154 2.148467 40 H 2.153598 3.872184 8.655521 1.082678 3.413337 41 H 3.839168 2.167415 8.869975 3.400497 1.083202 42 H 3.334227 4.693416 7.093223 3.996236 5.204535 43 H 7.566569 8.282020 2.213590 8.913542 9.544549 44 H 5.408127 4.673712 8.124514 5.877243 5.189442 45 H 9.248771 9.498617 2.735371 10.613477 10.840370 46 H 7.329056 6.550744 2.673192 8.580719 7.912426 47 H 11.257330 11.134863 4.655248 12.619176 12.511934 48 H 9.760672 8.771522 4.633795 10.983231 10.096637 21 22 23 24 25 21 C 0.000000 22 C 6.836330 0.000000 23 C 4.756289 8.825421 0.000000 24 C 7.932518 2.536703 9.768239 0.000000 25 C 2.091343 7.701514 5.218096 8.161505 0.000000 26 C 9.017727 3.022898 11.072057 1.401334 9.328425 27 C 8.096238 3.766498 9.713916 1.400840 7.976817 28 C 10.093519 4.404594 12.174874 2.421910 10.202006 29 C 9.276920 4.947855 10.948843 2.421942 8.978045 30 C 10.209735 5.203049 12.118477 2.791730 10.042015 31 C 11.471894 6.616823 13.395592 4.229703 11.160724 32 H 4.769638 4.230673 4.837627 5.697192 5.924772 33 H 3.246054 3.816395 6.102155 4.690086 3.888640 34 H 2.642835 4.442812 5.188312 5.969501 4.134575 35 H 6.321044 4.869347 5.696015 4.862449 6.510722 36 H 5.984685 5.798567 4.303727 6.374880 6.461472 37 H 6.875073 4.678278 5.931076 5.331116 7.535727 38 H 3.771061 5.622094 5.057901 5.622171 3.251485 39 H 4.680884 7.217329 3.372359 7.354668 4.239210 40 H 4.580348 8.523080 2.163026 9.985935 5.828857 41 H 5.642208 9.388766 2.141474 9.781783 5.301305 42 H 1.081182 6.860157 4.881448 8.271511 3.152252 43 H 7.555898 1.079915 9.795897 2.941588 8.487329 44 H 3.135661 8.551123 5.751677 8.773858 1.080493 45 H 9.163716 2.727503 11.317030 2.161927 9.696397 46 H 7.449418 4.030536 8.802950 2.146631 7.213375 47 H 10.968881 5.068618 13.169607 3.406307 11.139741 48 H 9.604992 5.890045 11.100677 3.406652 9.080792 26 27 28 29 30 26 C 0.000000 27 C 2.416572 0.000000 28 C 1.385759 2.791387 0.000000 29 C 2.790899 1.386786 2.428535 0.000000 30 C 2.407472 2.407743 1.400213 1.399170 0.000000 31 C 3.721637 3.722382 2.455592 2.455260 1.437973 32 H 6.805385 6.152430 8.075523 7.531414 8.391635 33 H 5.791821 4.966920 6.890616 6.211317 7.069886 34 H 7.001351 6.435746 8.233337 7.757023 8.565218 35 H 6.182007 4.662305 7.122496 5.845486 6.977197 36 H 7.649975 6.349393 8.707572 7.584749 8.678091 37 H 6.460586 5.536137 7.554400 6.776685 7.691042 38 H 6.961925 5.264633 7.824285 6.354527 7.559133 39 H 8.745602 6.945681 9.632055 8.025348 9.311337 40 H 11.156907 10.229746 12.392650 11.561752 12.577107 41 H 11.163027 9.422994 12.095202 10.502948 11.794463 42 H 9.286880 8.596791 10.442341 9.832185 10.688994 43 H 2.916578 4.303753 4.247076 5.301947 5.276812 44 H 9.947535 8.445094 10.720297 9.337311 10.440281 45 H 1.084526 3.404026 2.134037 3.875297 3.386199 46 H 3.394452 1.083554 3.874861 2.148561 3.394443 47 H 2.149242 3.875460 1.084108 3.409220 2.156855 48 H 3.875081 2.150595 3.409117 1.084210 2.155414 31 32 33 34 35 31 C 0.000000 32 H 9.800878 0.000000 33 H 8.395398 3.329827 0.000000 34 H 9.943834 2.562665 1.782585 0.000000 35 H 8.225829 3.061674 4.267958 4.699058 0.000000 36 H 9.962636 2.502802 4.747388 4.522455 1.777525 37 H 9.003693 2.488261 4.908742 4.831570 1.774767 38 H 8.739480 4.038672 2.567246 3.506902 3.449881 39 H 10.468373 4.299864 4.513784 4.670830 3.444951 40 H 13.942194 4.520199 6.127429 4.696253 6.455714 41 H 12.944818 5.784462 6.577430 6.217672 5.486160 42 H 11.997877 4.678126 3.636955 2.534810 6.706789 43 H 6.618898 5.166890 4.631336 5.204619 5.931960 44 H 11.470843 6.864922 4.778200 5.186360 7.124791 45 H 4.587445 6.825536 5.997855 7.006393 6.636812 46 H 4.600909 5.592387 4.461650 5.934875 3.822987 47 H 2.674208 8.950943 7.786211 9.074060 8.136878 48 H 2.673172 8.067901 6.696012 8.296326 6.074534 36 37 38 39 40 36 H 0.000000 37 H 1.774013 0.000000 38 H 3.962673 4.800727 0.000000 39 H 3.093487 4.631614 2.391050 0.000000 40 H 4.978080 6.202180 5.988805 4.955767 0.000000 41 H 4.459851 6.229666 4.726041 2.502028 4.297564 42 H 6.205508 6.991320 4.582233 5.346173 4.210883 43 H 6.842953 5.655566 6.600329 8.272253 9.363780 44 H 7.148128 8.296858 3.768605 4.600308 6.604231 45 H 7.949223 6.659249 7.482798 9.249419 11.195858 46 H 5.533875 4.947895 4.341927 5.923494 9.467572 47 H 9.687595 8.459400 8.859069 10.691783 13.300628 48 H 7.840634 7.201165 6.446154 8.003871 11.901821 41 42 43 44 45 41 H 0.000000 42 H 6.127673 0.000000 43 H 10.431062 7.511221 0.000000 44 H 5.504434 4.168651 9.340233 0.000000 45 H 11.600983 9.311049 2.268286 10.394838 0.000000 46 H 8.401027 8.017464 4.773237 7.649995 4.295301 47 H 13.148377 11.270888 4.703419 11.668564 2.461482 48 H 10.447462 10.250895 6.321699 9.325407 4.959447 46 47 48 46 H 0.000000 47 H 4.958951 0.000000 48 H 2.484800 4.301786 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894412 0.0617537 0.0598268 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7731620752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 -0.000024 0.000060 Rot= 1.000000 0.000010 -0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3184 2930. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192668 A.U. after 7 cycles NFock= 7 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 0.000006874 -0.000000775 0.000013108 2 9 -0.000008303 -0.000005850 0.000005153 3 9 0.000003034 0.000003601 0.000000004 4 8 -0.000021573 0.000011078 0.000013120 5 7 0.000006476 -0.000001373 0.000008241 6 7 -0.000011562 0.000002991 -0.000001314 7 7 -0.000021932 -0.000007492 -0.000002849 8 7 0.000013023 -0.000001591 0.000014666 9 7 0.000001475 0.000006535 -0.000002383 10 6 -0.000006850 0.000005544 -0.000002171 11 6 0.000005163 -0.000011356 0.000001173 12 6 0.000002705 0.000004191 -0.000002047 13 6 0.000010795 0.000004873 0.000008442 14 6 0.000001822 0.000009524 0.000002107 15 6 0.000004950 -0.000009648 -0.000023202 16 6 0.000006157 0.000004404 -0.000011666 17 6 -0.000002353 0.000003419 0.000003408 18 6 0.000017877 0.000004221 0.000006616 19 6 -0.000005720 -0.000001271 -0.000002514 20 6 0.000009036 0.000004981 0.000000667 21 6 -0.000014964 -0.000012712 0.000005361 22 6 -0.000006470 -0.000007758 -0.000010933 23 6 -0.000006365 -0.000004980 0.000007649 24 6 -0.000005773 -0.000000198 -0.000006000 25 6 0.000014804 0.000009356 -0.000015205 26 6 -0.000011312 -0.000001049 -0.000003320 27 6 -0.000000326 -0.000007192 0.000013979 28 6 0.000010475 0.000005217 -0.000013120 29 6 0.000002422 0.000004648 -0.000002899 30 6 -0.000002788 0.000000790 0.000006339 31 6 0.000002700 -0.000003887 0.000000264 32 1 0.000004985 -0.000003113 -0.000005272 33 1 -0.000000338 0.000001583 -0.000000028 34 1 0.000003820 -0.000004275 -0.000000385 35 1 -0.000001275 0.000000907 -0.000001540 36 1 -0.000002819 0.000001825 -0.000003384 37 1 0.000001128 -0.000000977 -0.000002878 38 1 0.000004607 -0.000000970 0.000003553 39 1 0.000000717 0.000002276 -0.000002468 40 1 0.000000707 -0.000001017 -0.000002169 41 1 -0.000001079 0.000002933 0.000002535 42 1 0.000001751 -0.000008117 0.000003758 43 1 -0.000002473 -0.000005442 -0.000001745 44 1 -0.000000887 0.000002905 0.000005494 45 1 0.000001151 -0.000000428 -0.000004201 46 1 -0.000004075 0.000001590 0.000000004 47 1 -0.000001064 -0.000000076 -0.000005254 48 1 0.000001649 0.000002154 0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023202 RMS 0.000006961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030451 RMS 0.000005723 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= -4.44D-08 DEPred=-6.94D-08 R= 6.40D-01 Trust test= 6.40D-01 RLast= 3.46D-03 DXMaxT set to 1.60D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00257 0.00406 0.00489 0.00731 0.00830 Eigenvalues --- 0.00967 0.01057 0.01322 0.01458 0.01513 Eigenvalues --- 0.01621 0.01725 0.01730 0.01790 0.02009 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02174 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02214 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02288 0.02398 0.02449 0.02496 0.02564 Eigenvalues --- 0.02743 0.02826 0.03973 0.04883 0.05036 Eigenvalues --- 0.05455 0.05641 0.05715 0.05825 0.06550 Eigenvalues --- 0.06807 0.07658 0.08340 0.09203 0.12463 Eigenvalues --- 0.14757 0.15826 0.15903 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16024 0.16072 0.16191 0.16872 Eigenvalues --- 0.17129 0.19095 0.20386 0.21978 0.22248 Eigenvalues --- 0.22600 0.22946 0.23044 0.23512 0.23942 Eigenvalues --- 0.24215 0.24480 0.24629 0.24898 0.24994 Eigenvalues --- 0.24997 0.25171 0.25818 0.25907 0.26401 Eigenvalues --- 0.28010 0.28780 0.29272 0.29502 0.30223 Eigenvalues --- 0.31621 0.32850 0.33048 0.34013 0.34341 Eigenvalues --- 0.34490 0.34571 0.34602 0.34877 0.35256 Eigenvalues --- 0.35362 0.35475 0.35482 0.35519 0.35590 Eigenvalues --- 0.35651 0.35751 0.35885 0.36079 0.36207 Eigenvalues --- 0.36815 0.39215 0.39816 0.41886 0.42506 Eigenvalues --- 0.43005 0.43645 0.45131 0.45668 0.46578 Eigenvalues --- 0.46693 0.47027 0.47405 0.47531 0.47662 Eigenvalues --- 0.48101 0.48979 0.49284 0.49864 0.52402 Eigenvalues --- 0.52842 0.53508 0.54924 0.56670 0.60884 Eigenvalues --- 0.62213 0.65608 1.29228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.48778071D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90161 0.32341 -0.07274 -0.10205 -0.04530 RFO-DIIS coefs: -0.00080 -0.00034 -0.00378 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038986 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29688 0.00001 -0.00001 0.00005 0.00003 3.29691 R2 3.24160 -0.00001 0.00003 -0.00004 -0.00001 3.24158 R3 2.55398 0.00000 0.00001 -0.00001 0.00000 2.55399 R4 2.53282 -0.00000 -0.00002 0.00001 -0.00001 2.53281 R5 2.65950 -0.00002 -0.00001 -0.00001 -0.00002 2.65948 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00001 0.00001 -0.00001 -0.00000 2.54931 R8 2.74168 -0.00001 -0.00002 0.00001 -0.00001 2.74167 R9 2.53507 -0.00000 0.00000 0.00000 0.00001 2.53507 R10 2.44958 -0.00001 -0.00001 0.00000 -0.00000 2.44958 R11 2.60897 0.00001 -0.00001 0.00002 0.00001 2.60898 R12 2.49826 -0.00001 0.00000 -0.00001 -0.00001 2.49825 R13 2.49964 0.00000 -0.00001 0.00002 0.00000 2.49964 R14 2.56150 0.00001 -0.00001 0.00002 0.00001 2.56152 R15 2.18834 0.00000 -0.00000 0.00001 0.00000 2.18835 R16 2.93961 0.00002 0.00002 0.00002 0.00004 2.93965 R17 2.92482 -0.00002 0.00001 -0.00004 -0.00003 2.92479 R18 2.89475 -0.00001 0.00003 -0.00007 -0.00004 2.89471 R19 2.89273 -0.00001 0.00002 -0.00004 -0.00002 2.89271 R20 2.84878 -0.00000 0.00000 -0.00000 0.00000 2.84878 R21 2.06931 -0.00000 0.00000 -0.00001 -0.00001 2.06930 R22 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R23 2.05959 -0.00000 -0.00001 0.00001 -0.00000 2.05959 R24 2.63356 0.00000 0.00002 -0.00003 -0.00000 2.63356 R25 2.63707 -0.00000 -0.00000 0.00001 0.00000 2.63707 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00001 0.00000 2.06361 R29 2.61514 0.00001 -0.00001 0.00001 0.00000 2.61514 R30 2.63071 -0.00001 0.00000 -0.00002 -0.00001 2.63070 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.78745 -0.00001 0.00002 -0.00002 -0.00001 2.78744 R34 2.62049 -0.00001 0.00001 -0.00001 -0.00000 2.62048 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61800 0.00000 -0.00001 0.00001 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64814 -0.00000 -0.00000 0.00000 -0.00000 2.64814 R41 2.64720 -0.00001 0.00002 -0.00003 -0.00001 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61870 0.00001 -0.00002 0.00003 0.00001 2.61872 R44 2.04946 -0.00000 0.00001 -0.00002 -0.00001 2.04945 R45 2.62064 0.00001 -0.00001 0.00001 0.00001 2.62065 R46 2.04762 0.00000 -0.00001 0.00001 0.00000 2.04762 R47 2.64602 -0.00001 0.00001 -0.00003 -0.00001 2.64601 R48 2.04867 -0.00000 0.00001 -0.00001 -0.00001 2.04866 R49 2.64405 -0.00000 -0.00000 0.00000 -0.00000 2.64405 R50 2.04886 -0.00000 0.00001 -0.00001 -0.00001 2.04885 R51 2.71737 0.00000 -0.00000 0.00000 -0.00000 2.71737 A1 1.56107 -0.00000 0.00000 -0.00001 -0.00001 1.56106 A2 1.87587 0.00000 -0.00004 0.00004 -0.00000 1.87586 A3 2.09777 -0.00001 -0.00000 -0.00001 -0.00002 2.09776 A4 1.91329 0.00000 0.00002 -0.00003 -0.00001 1.91328 A5 2.26357 0.00001 -0.00002 0.00004 0.00002 2.26359 A6 1.95021 0.00000 0.00002 -0.00002 0.00000 1.95021 A7 1.79315 0.00001 -0.00001 0.00003 0.00002 1.79318 A8 1.79198 0.00001 0.00003 -0.00002 0.00001 1.79199 A9 1.87170 0.00000 -0.00002 0.00003 0.00002 1.87172 A10 1.90143 -0.00001 -0.00008 0.00001 -0.00007 1.90136 A11 1.92942 -0.00001 -0.00002 -0.00004 -0.00006 1.92936 A12 1.92114 0.00001 0.00001 0.00006 0.00007 1.92121 A13 1.91090 0.00000 0.00002 0.00000 0.00002 1.91093 A14 1.92844 0.00000 0.00008 -0.00006 0.00001 1.92845 A15 1.94093 -0.00000 0.00000 -0.00001 -0.00001 1.94092 A16 1.94872 0.00000 -0.00002 0.00004 0.00002 1.94874 A17 1.85775 0.00000 0.00000 -0.00000 0.00000 1.85775 A18 1.92096 -0.00000 -0.00001 -0.00001 -0.00002 1.92094 A19 1.91127 -0.00000 0.00003 -0.00003 -0.00001 1.91127 A20 1.88200 -0.00000 0.00001 0.00001 0.00002 1.88201 A21 1.92756 -0.00003 -0.00003 -0.00004 -0.00007 1.92749 A22 1.89928 0.00001 0.00001 -0.00002 -0.00001 1.89927 A23 1.87773 0.00001 0.00001 0.00004 0.00004 1.87777 A24 1.89394 0.00001 -0.00003 -0.00000 -0.00003 1.89391 A25 1.95332 0.00001 0.00003 0.00002 0.00005 1.95337 A26 1.91139 -0.00000 0.00000 0.00001 0.00001 1.91140 A27 2.13224 0.00003 0.00003 0.00002 0.00004 2.13229 A28 2.11549 -0.00003 -0.00003 -0.00001 -0.00004 2.11545 A29 2.03545 -0.00001 -0.00000 -0.00000 -0.00001 2.03544 A30 1.91763 0.00000 -0.00002 0.00003 0.00001 1.91764 A31 1.92912 -0.00000 0.00001 -0.00001 -0.00000 1.92912 A32 1.91869 -0.00000 0.00000 -0.00001 -0.00001 1.91868 A33 1.90312 0.00000 0.00001 -0.00000 0.00001 1.90312 A34 1.89920 -0.00000 -0.00000 0.00000 -0.00000 1.89920 A35 1.89563 0.00000 0.00000 0.00000 0.00000 1.89563 A36 1.98878 -0.00000 -0.00001 0.00001 -0.00000 1.98878 A37 2.11389 -0.00000 0.00004 -0.00003 0.00001 2.11390 A38 2.18051 0.00000 -0.00003 0.00003 -0.00001 2.18050 A39 2.07453 0.00001 0.00002 -0.00001 0.00001 2.07454 A40 2.04871 -0.00001 -0.00001 -0.00001 -0.00002 2.04870 A41 2.15991 -0.00000 -0.00001 0.00001 0.00001 2.15992 A42 2.12736 0.00000 0.00001 -0.00000 0.00000 2.12736 A43 2.06326 -0.00000 -0.00002 0.00003 0.00001 2.06327 A44 2.09253 -0.00000 0.00002 -0.00003 -0.00001 2.09252 A45 2.00347 -0.00000 -0.00000 -0.00000 -0.00001 2.00347 A46 2.07631 -0.00000 0.00001 -0.00003 -0.00001 2.07630 A47 2.20337 0.00001 -0.00001 0.00003 0.00002 2.20339 A48 2.04217 0.00000 0.00001 -0.00001 0.00000 2.04217 A49 2.11471 0.00000 0.00001 0.00000 0.00001 2.11472 A50 2.12630 -0.00000 -0.00002 0.00000 -0.00001 2.12629 A51 2.06692 0.00000 0.00000 0.00001 0.00001 2.06693 A52 2.12470 -0.00000 0.00001 -0.00000 0.00000 2.12470 A53 2.09156 -0.00000 -0.00001 -0.00000 -0.00001 2.09155 A54 1.92514 -0.00001 -0.00003 0.00002 -0.00001 1.92513 A55 2.13963 0.00000 0.00003 -0.00004 -0.00002 2.13961 A56 2.21839 0.00001 0.00000 0.00002 0.00003 2.21841 A57 1.92122 0.00001 -0.00001 0.00003 0.00002 1.92124 A58 2.10982 -0.00001 0.00002 -0.00005 -0.00003 2.10980 A59 2.25210 0.00000 -0.00001 0.00002 0.00001 2.25211 A60 2.06665 0.00000 -0.00000 0.00001 0.00001 2.06665 A61 2.08199 -0.00000 0.00001 -0.00001 0.00000 2.08199 A62 2.13455 -0.00000 -0.00000 -0.00000 -0.00001 2.13454 A63 2.11795 0.00001 -0.00001 0.00004 0.00002 2.11798 A64 2.08528 -0.00001 0.00001 -0.00002 -0.00002 2.08526 A65 2.07995 -0.00000 0.00001 -0.00001 -0.00001 2.07994 A66 2.00102 -0.00001 -0.00002 -0.00001 -0.00002 2.00100 A67 2.12470 0.00001 -0.00000 0.00001 0.00001 2.12471 A68 2.15745 0.00001 0.00002 -0.00000 0.00001 2.15746 A69 2.10623 0.00000 -0.00000 0.00001 0.00001 2.10624 A70 2.09980 -0.00000 -0.00000 0.00001 0.00000 2.09981 A71 2.07708 -0.00000 0.00001 -0.00001 -0.00001 2.07707 A72 2.10561 0.00000 -0.00001 0.00002 0.00001 2.10561 A73 2.07687 -0.00000 -0.00000 -0.00001 -0.00002 2.07685 A74 2.10070 0.00000 0.00001 -0.00000 0.00001 2.10071 A75 2.08687 0.00000 0.00001 -0.00001 -0.00000 2.08686 A76 2.10261 0.00000 0.00000 0.00001 0.00001 2.10262 A77 2.09369 -0.00000 -0.00001 -0.00000 -0.00001 2.09369 A78 2.08728 0.00000 0.00001 -0.00001 0.00000 2.08728 A79 2.10317 0.00000 -0.00000 0.00001 0.00001 2.10318 A80 2.09273 -0.00000 -0.00001 -0.00000 -0.00001 2.09272 A81 2.10041 -0.00000 -0.00001 0.00000 -0.00000 2.10041 A82 2.09099 -0.00000 0.00000 -0.00001 -0.00001 2.09098 A83 2.09178 0.00000 0.00001 0.00000 0.00001 2.09179 A84 3.14163 0.00000 0.00016 -0.00010 0.00006 3.14169 A85 3.14167 -0.00001 -0.00002 -0.00017 -0.00019 3.14148 D1 0.00627 -0.00000 -0.00003 -0.00002 -0.00005 0.00622 D2 -3.13814 0.00000 0.00002 -0.00000 0.00001 -3.13812 D3 -0.00621 0.00000 0.00000 0.00006 0.00006 -0.00615 D4 3.12634 0.00000 0.00004 -0.00000 0.00003 3.12637 D5 -2.89934 -0.00000 -0.00027 0.00013 -0.00014 -2.89949 D6 -0.82051 0.00001 -0.00031 0.00023 -0.00008 -0.82060 D7 1.30172 -0.00000 -0.00028 0.00013 -0.00015 1.30157 D8 3.02860 0.00001 -0.00001 0.00017 0.00016 3.02875 D9 0.01399 0.00001 0.00003 0.00017 0.00020 0.01419 D10 -1.02027 0.00001 0.00017 0.00011 0.00027 -1.02000 D11 1.05697 -0.00000 0.00013 0.00007 0.00019 1.05716 D12 3.12642 0.00001 0.00014 0.00009 0.00023 3.12665 D13 1.96567 0.00000 0.00012 0.00010 0.00022 1.96589 D14 -2.24028 -0.00000 0.00008 0.00006 0.00014 -2.24014 D15 -0.17083 0.00000 0.00010 0.00008 0.00017 -0.17066 D16 -0.01980 -0.00001 -0.00004 -0.00020 -0.00024 -0.02004 D17 3.12883 -0.00000 -0.00003 -0.00004 -0.00007 3.12876 D18 -3.01865 -0.00001 0.00000 -0.00019 -0.00019 -3.01883 D19 0.12998 0.00000 0.00001 -0.00004 -0.00002 0.12996 D20 -0.00439 0.00000 0.00005 -0.00003 0.00002 -0.00437 D21 3.14014 -0.00000 -0.00000 -0.00004 -0.00004 3.14009 D22 -0.00061 0.00000 -0.00005 0.00007 0.00003 -0.00058 D23 -3.13476 0.00000 -0.00006 0.00007 0.00001 -3.13474 D24 -0.00406 -0.00000 -0.00001 -0.00009 -0.00011 -0.00416 D25 3.13228 -0.00000 -0.00001 -0.00007 -0.00007 3.13220 D26 0.01598 0.00001 0.00003 0.00013 0.00016 0.01614 D27 -3.13305 0.00000 0.00002 -0.00003 -0.00001 -3.13306 D28 -0.00731 -0.00000 -0.00001 -0.00002 -0.00003 -0.00734 D29 3.13966 -0.00000 -0.00001 -0.00005 -0.00006 3.13959 D30 -0.92761 -0.00000 -0.00024 0.00003 -0.00022 -0.92783 D31 1.22549 -0.00000 -0.00027 0.00004 -0.00024 1.22526 D32 -3.00817 -0.00000 -0.00028 0.00007 -0.00021 -3.00838 D33 -2.99371 0.00000 -0.00014 -0.00004 -0.00018 -2.99389 D34 -0.84061 0.00000 -0.00017 -0.00003 -0.00020 -0.84081 D35 1.20892 0.00001 -0.00017 0.00000 -0.00017 1.20874 D36 1.16637 -0.00001 -0.00026 -0.00000 -0.00026 1.16610 D37 -2.96372 -0.00001 -0.00029 0.00001 -0.00028 -2.96400 D38 -0.91419 -0.00000 -0.00029 0.00004 -0.00025 -0.91444 D39 1.29076 -0.00001 0.00011 -0.00008 0.00003 1.29079 D40 -0.78971 -0.00000 0.00012 -0.00003 0.00010 -0.78962 D41 -2.90089 -0.00001 0.00012 -0.00005 0.00007 -2.90083 D42 -2.94470 -0.00000 0.00004 0.00000 0.00005 -2.94465 D43 1.25801 0.00000 0.00006 0.00006 0.00012 1.25812 D44 -0.85317 -0.00000 0.00005 0.00004 0.00009 -0.85308 D45 -0.83207 0.00000 0.00013 0.00000 0.00013 -0.83193 D46 -2.91254 0.00001 0.00015 0.00006 0.00020 -2.91234 D47 1.25946 0.00001 0.00014 0.00004 0.00017 1.25964 D48 -3.04238 0.00001 0.00011 0.00004 0.00015 -3.04223 D49 0.10057 0.00001 0.00012 0.00006 0.00018 0.10076 D50 1.18254 0.00001 0.00013 0.00002 0.00015 1.18269 D51 -1.95770 0.00000 0.00014 0.00005 0.00018 -1.95751 D52 -0.93617 -0.00001 0.00005 -0.00001 0.00003 -0.93613 D53 2.20678 -0.00001 0.00006 0.00001 0.00007 2.20685 D54 1.10643 0.00000 -0.00003 -0.00002 -0.00005 1.10638 D55 -0.99466 0.00000 -0.00003 -0.00002 -0.00005 -0.99471 D56 -3.08711 0.00000 -0.00004 -0.00001 -0.00005 -3.08716 D57 -1.06246 -0.00000 0.00001 -0.00006 -0.00005 -1.06251 D58 3.11963 -0.00000 0.00001 -0.00006 -0.00006 3.11958 D59 1.02718 -0.00000 -0.00001 -0.00005 -0.00005 1.02713 D60 -3.12848 0.00000 -0.00001 -0.00004 -0.00005 -3.12853 D61 1.05362 0.00000 -0.00001 -0.00005 -0.00006 1.05356 D62 -1.03883 0.00000 -0.00002 -0.00003 -0.00006 -1.03889 D63 1.86199 0.00000 -0.00011 0.00005 -0.00006 1.86193 D64 -1.28274 0.00000 -0.00005 0.00006 0.00001 -1.28273 D65 -2.25681 -0.00000 -0.00013 0.00006 -0.00007 -2.25688 D66 0.88165 0.00000 -0.00008 0.00007 -0.00000 0.88165 D67 -0.17286 -0.00000 -0.00010 0.00002 -0.00008 -0.17294 D68 2.96559 -0.00000 -0.00005 0.00004 -0.00001 2.96558 D69 0.00769 -0.00000 0.00004 -0.00005 -0.00001 0.00769 D70 3.14053 -0.00000 0.00001 0.00003 0.00003 3.14057 D71 -3.13520 -0.00000 0.00003 -0.00008 -0.00004 -3.13524 D72 -0.00236 0.00000 -0.00000 0.00000 -0.00000 -0.00236 D73 3.14036 0.00000 -0.00003 0.00001 -0.00002 3.14034 D74 0.00756 0.00000 -0.00004 0.00003 -0.00001 0.00756 D75 0.00005 -0.00000 -0.00002 0.00003 0.00001 0.00006 D76 -3.13274 0.00000 -0.00003 0.00006 0.00003 -3.13272 D77 3.13597 0.00000 -0.00002 0.00005 0.00004 3.13600 D78 -0.00397 0.00000 -0.00001 0.00005 0.00004 -0.00394 D79 0.00301 -0.00000 0.00002 -0.00002 -0.00000 0.00300 D80 -3.13694 0.00000 0.00002 -0.00003 -0.00001 -3.13694 D81 0.00142 -0.00000 0.00003 -0.00004 -0.00002 0.00140 D82 -3.13971 0.00000 -0.00001 0.00001 0.00000 -3.13970 D83 3.13407 -0.00000 0.00004 -0.00007 -0.00003 3.13404 D84 -0.00706 -0.00000 0.00000 -0.00001 -0.00001 -0.00707 D85 0.00528 -0.00000 0.00002 -0.00008 -0.00006 0.00521 D86 -3.12633 -0.00000 -0.00001 -0.00002 -0.00003 -3.12636 D87 3.13879 -0.00000 0.00003 -0.00008 -0.00005 3.13874 D88 0.00719 -0.00000 -0.00000 -0.00002 -0.00002 0.00717 D89 -2.95445 -0.00000 -0.00011 -0.00019 -0.00030 -2.95475 D90 0.18722 -0.00000 -0.00007 -0.00024 -0.00031 0.18690 D91 0.19552 -0.00000 -0.00012 -0.00020 -0.00031 0.19521 D92 -2.94599 -0.00000 -0.00008 -0.00024 -0.00033 -2.94632 D93 3.14098 0.00000 0.00002 -0.00001 0.00001 3.14099 D94 -0.00138 -0.00000 -0.00001 0.00001 0.00000 -0.00138 D95 -0.00227 0.00000 0.00002 -0.00000 0.00001 -0.00226 D96 3.13855 -0.00000 -0.00002 0.00002 0.00000 3.13855 D97 3.14008 -0.00000 -0.00004 0.00004 -0.00000 3.14008 D98 -0.00073 0.00000 -0.00001 0.00002 0.00001 -0.00072 D99 -0.00197 -0.00000 -0.00001 -0.00001 -0.00002 -0.00199 D100 3.14040 0.00000 0.00002 -0.00003 -0.00001 3.14039 D101 -3.13333 -0.00000 0.00002 -0.00004 -0.00002 -3.13335 D102 0.02146 -0.00000 0.00001 -0.00005 -0.00004 0.02142 D103 0.00818 -0.00000 -0.00001 0.00001 -0.00000 0.00818 D104 -3.12021 -0.00000 -0.00002 -0.00001 -0.00002 -3.12023 D105 3.13506 0.00000 -0.00002 0.00003 0.00001 3.13507 D106 -0.00370 0.00000 -0.00002 0.00004 0.00002 -0.00368 D107 -0.00646 0.00000 0.00001 -0.00001 -0.00000 -0.00646 D108 3.13797 0.00000 0.00001 -0.00000 0.00000 3.13798 D109 -0.00449 -0.00000 0.00001 -0.00001 -0.00000 -0.00449 D110 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D111 3.12407 0.00000 0.00002 0.00001 0.00002 3.12410 D112 -0.01086 0.00000 0.00000 0.00002 0.00002 -0.01084 D113 0.00108 0.00000 -0.00001 0.00002 0.00001 0.00109 D114 -3.13879 -0.00000 0.00000 -0.00001 -0.00001 -3.13880 D115 3.13979 0.00000 -0.00000 0.00001 0.00000 3.13980 D116 -0.00008 -0.00000 0.00001 -0.00002 -0.00001 -0.00009 D117 -0.00101 0.00000 -0.00001 0.00001 0.00001 -0.00100 D118 -3.13941 0.00000 -0.00002 0.00003 0.00001 -3.13940 D119 3.13396 0.00000 0.00001 0.00000 0.00001 3.13397 D120 -0.00443 0.00000 -0.00001 0.00001 0.00001 -0.00442 D121 0.00270 -0.00000 0.00000 -0.00002 -0.00001 0.00269 D122 3.14110 -0.00000 0.00002 -0.00003 -0.00001 3.14109 D123 -3.14060 0.00000 -0.00001 0.00001 0.00000 -3.14060 D124 -0.00220 -0.00000 0.00001 -0.00001 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001726 0.000006 NO RMS Displacement 0.000390 0.000004 NO Predicted change in Energy=-2.205328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757251 -1.551121 2.613241 2 9 0 -3.555070 -0.922378 1.741172 3 9 0 -6.939125 -0.986644 -1.489634 4 8 0 -0.783558 0.305764 -1.222738 5 7 0 -2.202728 2.004704 0.783562 6 7 0 1.568963 -1.037444 0.238931 7 7 0 -1.993932 2.742256 -0.326537 8 7 0 -3.828761 3.466315 0.763848 9 7 0 8.695985 0.782176 -1.730438 10 6 0 -1.506470 -0.179869 -0.117227 11 6 0 -0.867693 -1.538336 0.290696 12 6 0 -1.386793 0.834104 1.045965 13 6 0 -2.976266 -0.397658 -0.489693 14 6 0 -0.783213 -2.491471 -0.904131 15 6 0 0.498448 -1.350097 0.899643 16 6 0 -3.934514 -0.763378 0.453801 17 6 0 -3.420546 -0.238773 -1.802984 18 6 0 2.668710 -0.932971 1.067020 19 6 0 -5.270052 -0.967354 0.154076 20 6 0 -4.752445 -0.434483 -2.157525 21 6 0 -3.305530 2.438824 1.412049 22 6 0 2.415686 -1.173940 2.390018 23 6 0 -5.652144 -0.795494 -1.167820 24 6 0 3.973440 -0.574177 0.479890 25 6 0 -2.992772 3.607686 -0.293747 26 6 0 5.157965 -0.668797 1.222644 27 6 0 4.033258 -0.129298 -0.847075 28 6 0 6.375104 -0.318799 0.660131 29 6 0 5.245984 0.221703 -1.420902 30 6 0 6.420279 0.128661 -0.665885 31 6 0 7.680871 0.490588 -1.255528 32 1 0 -1.519929 -1.969763 1.057208 33 1 0 -0.342312 1.144057 1.129986 34 1 0 -1.717371 0.407787 1.992973 35 1 0 -0.124246 -2.073519 -1.665855 36 1 0 -1.773057 -2.650899 -1.337741 37 1 0 -0.383731 -3.455892 -0.583490 38 1 0 -1.025816 1.240835 -1.342564 39 1 0 -2.695280 0.037179 -2.559370 40 1 0 -5.980244 -1.246932 0.921964 41 1 0 -5.094295 -0.312153 -3.178064 42 1 0 -3.673458 1.985995 2.322285 43 1 0 3.094943 -1.143189 3.228992 44 1 0 -3.114515 4.364263 -1.055481 45 1 0 5.135529 -1.029787 2.245078 46 1 0 3.116022 -0.060457 -1.419816 47 1 0 7.289684 -0.395214 1.237181 48 1 0 5.289342 0.568205 -2.447333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444315 0.000000 3 F 8.739933 4.679109 0.000000 4 O 4.531761 4.239620 6.295440 0.000000 5 N 4.975249 3.363578 6.045580 2.987589 0.000000 6 N 2.561267 5.340944 8.682056 3.078156 4.876161 7 N 5.885949 4.487997 6.301779 2.864380 1.349036 8 N 7.044603 4.504520 5.880594 4.817558 2.186476 9 N 9.345337 12.847021 15.736689 9.505076 11.251521 10 C 3.802660 2.863866 5.661107 1.407337 2.463444 11 C 2.834576 3.115330 6.351081 2.387105 3.818163 12 C 3.569675 2.875755 6.369677 2.406252 1.450831 13 C 4.989773 2.363706 4.129290 2.416636 2.826815 14 C 3.953378 4.140395 6.364163 2.815322 5.007887 15 C 1.744652 4.161986 7.820373 2.981597 4.308657 16 C 5.224594 1.351511 3.585314 3.725905 3.281783 17 C 6.219268 3.611987 3.610804 2.754435 3.634073 18 C 2.535071 6.260194 9.942327 4.323842 5.695717 19 C 6.535798 2.337105 2.342639 4.862620 4.317159 20 C 7.373184 4.107503 2.352133 4.144136 4.593548 21 C 5.819684 3.386483 5.775518 4.225209 1.341502 22 C 1.715372 6.011174 10.129130 5.047444 5.832172 23 C 7.479823 3.588322 1.340307 4.991885 4.852574 24 C 3.981141 7.641371 11.096542 5.128574 6.699844 25 C 7.009034 4.997855 6.173469 4.079993 2.086700 26 C 4.698780 8.732134 12.401495 6.498566 7.843482 27 C 4.972685 8.056720 11.024569 4.850992 6.789733 28 C 6.074005 10.007064 13.503193 7.428440 8.887807 29 C 6.290146 9.421581 12.245069 6.033383 7.970073 30 C 6.756050 10.315338 13.431163 7.227497 8.942969 31 C 8.189778 11.714225 14.696303 8.466510 10.204703 32 H 2.789632 2.388854 6.068000 3.304303 4.041966 33 H 3.266967 3.868529 7.410819 2.536286 2.078911 34 H 3.216491 2.282516 6.429596 3.350107 2.061162 35 H 4.400068 4.970263 6.903256 2.508393 5.191497 36 H 4.818945 3.955130 5.429648 3.119966 5.134119 37 H 3.892182 4.677621 7.063390 3.836477 5.915716 38 H 5.159723 4.537185 6.320643 0.973347 2.547358 39 H 6.418612 4.489393 4.494749 2.348064 3.910110 40 H 6.953186 2.580292 2.608257 5.832337 4.986173 41 H 8.325554 5.190421 2.590200 4.773633 5.424340 42 H 5.676885 2.968221 5.833685 4.872564 2.128629 43 H 2.451604 6.817994 11.089295 6.079485 6.629832 44 H 7.965040 5.996993 6.591535 4.683241 3.127451 45 H 4.424551 8.705859 12.639115 6.988923 8.074292 46 H 4.904226 7.432242 10.097955 3.921694 6.116279 47 H 6.775127 10.869250 14.499804 8.468755 9.801595 48 H 7.116235 9.898941 12.364067 6.200695 8.284524 6 7 8 9 10 6 N 0.000000 7 N 5.224950 0.000000 8 N 7.049455 2.253841 0.000000 9 N 7.614715 10.958429 13.049725 0.000000 10 C 3.212565 2.969889 4.411800 10.373913 0.000000 11 C 2.488145 4.469100 5.834238 10.046577 1.555594 12 C 3.590333 2.427637 3.601574 10.458180 1.547733 13 C 4.647508 3.294033 4.150711 11.797157 1.531817 14 C 2.992243 5.402902 6.895849 10.062542 2.546729 15 C 1.296262 4.945991 6.476188 8.869246 2.534395 16 C 5.514484 4.082187 4.242360 12.910815 2.561630 17 C 5.449999 3.619620 4.525808 12.159684 2.551261 18 C 1.380612 6.098321 7.852564 6.862620 4.404740 19 C 6.839900 4.972440 4.701762 14.200790 3.854644 20 C 6.787251 4.588418 4.960226 13.510105 3.842395 21 C 6.100929 2.198873 1.322753 12.516233 3.526025 22 C 2.315760 6.493149 7.947925 7.761875 4.760017 23 C 7.360834 5.158095 5.021861 14.445567 4.320805 24 C 2.460526 6.874488 8.790936 5.387734 5.526432 25 C 6.532260 1.322017 1.355495 12.110931 4.072570 26 C 3.739589 8.073715 9.903075 4.831522 6.815351 27 C 2.841987 6.696551 8.794023 4.832405 5.587829 28 C 4.877792 8.965731 10.883782 3.509053 7.921035 29 C 4.226225 7.743849 9.881884 3.508910 6.888866 30 C 5.070873 8.817311 10.873219 2.595996 7.951702 31 C 6.474852 9.976715 12.058377 1.158024 9.281836 32 H 3.328670 4.933817 5.913350 10.941162 2.140841 33 H 3.034123 2.720946 4.205029 9.487033 2.159533 34 H 3.995667 3.302477 3.914500 11.065349 2.200628 35 H 2.751112 5.336777 7.093423 9.271226 2.809752 36 H 4.032150 5.491578 6.786965 11.024567 2.768883 37 H 3.215319 6.409040 7.848598 10.085532 3.494320 38 H 3.797968 2.055194 4.152859 9.740340 1.936718 39 H 5.212397 3.576992 4.907905 11.445658 2.724783 40 H 7.582938 5.776076 5.183491 15.051386 4.715209 41 H 7.523358 5.203159 5.605093 13.909169 4.717913 42 H 6.400353 3.226297 2.155039 13.071987 3.916378 43 H 3.358610 7.323599 8.675375 7.724937 5.770457 44 H 7.265598 2.101898 2.150910 12.360211 4.910729 45 H 4.092075 8.465856 10.137429 5.636025 7.100634 46 H 2.469684 5.929762 8.089284 5.651770 4.804002 47 H 5.842569 9.923429 11.779443 3.488652 8.902423 48 H 4.861619 7.891156 10.092102 3.487827 7.223024 11 12 13 14 15 11 C 0.000000 12 C 2.543298 0.000000 13 C 2.521158 2.530199 0.000000 14 C 1.530757 3.902132 3.060277 0.000000 15 C 1.507511 2.888993 3.861481 2.489777 0.000000 16 C 3.167420 3.064880 1.393618 3.842002 4.493792 17 C 3.548157 3.661110 1.395478 3.583031 4.888532 18 C 3.670870 4.423811 5.880108 4.269676 2.216314 19 C 4.441334 4.372690 2.449580 4.855353 5.829061 20 C 4.722667 4.816563 2.436766 4.642952 6.144632 21 C 4.797737 2.527983 3.430840 6.002881 5.393397 22 C 3.914143 4.505282 6.161858 4.777056 2.434759 23 C 5.056685 5.074412 2.788988 5.162593 6.512432 24 C 4.939835 5.570978 7.019236 5.311994 3.585222 25 C 5.598132 3.473724 4.010168 6.515708 6.180001 26 C 6.158992 6.717424 8.316931 6.568327 4.720127 27 C 5.224867 5.821400 7.023758 5.364841 4.127501 28 C 7.354037 7.856532 9.422125 7.642574 5.971267 29 C 6.588198 7.103112 8.297961 6.631711 5.513128 30 C 7.537139 8.023618 9.412923 7.668908 6.301245 31 C 8.921059 9.361485 10.721477 8.980918 7.721404 32 H 1.095025 2.807048 2.642979 2.159116 2.117228 33 H 2.859312 1.092735 3.455135 4.189164 2.642109 34 H 2.721598 1.089887 2.897791 4.203756 3.032389 35 H 2.160377 4.171602 3.510825 1.090480 2.737310 36 H 2.170089 4.239870 2.691466 1.092349 3.443502 37 H 2.162277 4.697373 4.010341 1.092018 2.722553 38 H 3.227434 2.449654 2.686318 3.765792 3.750173 39 H 3.734327 3.917355 2.133447 3.576295 4.908076 40 H 5.159612 5.044391 3.426066 5.647356 6.479552 41 H 5.603569 5.736017 3.423549 5.339066 6.998842 42 H 4.941717 2.860888 3.751679 6.229845 5.527948 43 H 4.948960 5.362951 7.158493 5.825862 3.494347 44 H 6.457637 4.456806 4.797407 7.242857 7.037750 45 H 6.333791 6.888588 8.583693 6.861891 4.838938 46 H 4.580389 5.211109 6.172099 4.623830 3.727567 47 H 8.291282 8.765218 10.410180 8.611108 6.866340 48 H 7.059986 7.539536 8.549007 6.972734 6.150999 16 17 18 19 20 16 C 0.000000 17 C 2.373279 0.000000 18 C 6.633804 6.767412 0.000000 19 C 1.383873 2.789549 7.991157 0.000000 20 C 2.756122 1.392106 8.106770 2.428037 0.000000 21 C 3.401170 4.185593 6.868740 4.128425 4.805342 22 C 6.651506 7.246889 1.368360 8.007039 8.521094 23 C 2.362402 2.386086 8.616846 1.386701 1.385389 24 C 7.910260 7.745647 1.475051 9.257585 9.116828 25 C 4.533421 4.154038 7.383877 5.130063 4.786361 26 C 9.125417 9.106602 2.508067 10.486873 10.473618 27 C 8.098131 7.515646 2.484280 9.394478 8.888139 28 C 10.321262 10.100896 3.778905 11.674175 11.479326 29 C 9.421594 8.687161 3.763691 10.699599 10.046979 30 C 10.453284 9.913114 4.266649 11.770192 11.285916 31 C 11.807260 11.138812 5.704604 13.108737 12.500269 32 H 2.765807 3.845695 4.315058 3.985460 4.810484 33 H 4.123038 4.471024 3.658451 5.449135 5.722656 34 H 2.942176 4.210479 4.678967 4.230141 5.210348 35 H 4.552753 3.775009 4.070633 5.569118 4.934411 36 H 3.382935 2.957874 5.335114 4.157981 3.802801 37 H 4.575332 4.589037 4.290304 5.532897 5.540050 38 H 3.962868 2.852360 4.917423 5.012940 4.166368 39 H 3.354965 1.083642 6.547083 3.873154 2.148458 40 H 2.153605 3.872180 8.655866 1.082677 3.413329 41 H 3.839159 2.167410 8.869633 3.400490 1.083202 42 H 3.334431 4.693761 7.093598 3.996562 5.204961 43 H 7.566981 8.281928 2.213592 8.913987 9.544544 44 H 5.407683 4.673366 8.124739 5.876692 5.188958 45 H 9.249072 9.498364 2.735396 10.613779 10.840173 46 H 7.329024 6.550216 2.673149 8.580550 7.911820 47 H 11.257524 11.134456 4.655270 12.619327 12.511533 48 H 9.760594 8.770892 4.633780 10.982990 10.095884 21 22 23 24 25 21 C 0.000000 22 C 6.836724 0.000000 23 C 4.756378 8.825606 0.000000 24 C 7.932875 2.536711 9.768102 0.000000 25 C 2.091363 7.701816 5.217687 8.161778 0.000000 26 C 9.017978 3.022917 11.071984 1.401333 9.328573 27 C 8.096710 3.766509 9.713584 1.400833 7.977238 28 C 10.093787 4.404630 12.174701 2.421919 10.202170 29 C 9.277372 4.947880 10.948422 2.421942 8.978445 30 C 10.210094 5.203083 12.118144 2.791738 10.042293 31 C 11.472253 6.616860 13.395186 4.229710 11.161003 32 H 4.769688 4.230695 4.837858 5.697197 5.924718 33 H 3.246019 3.816719 6.102138 4.690488 3.888628 34 H 2.642883 4.443160 5.188539 5.969842 4.134621 35 H 6.321021 4.869353 5.695529 4.862435 6.510547 36 H 5.984571 5.798548 4.303338 6.374856 6.461232 37 H 6.875082 4.678225 5.930880 5.331041 7.535594 38 H 3.770964 5.622031 5.057676 5.622114 3.251296 39 H 4.681076 7.217010 3.372358 7.354094 4.239113 40 H 4.580292 8.523623 2.163017 9.986184 5.828401 41 H 5.642401 9.388611 2.141470 9.781263 5.301020 42 H 1.081181 6.860572 4.881876 8.271877 3.152275 43 H 7.556332 1.079914 9.796141 2.941614 8.487684 44 H 3.135683 8.551390 5.751111 8.774091 1.080494 45 H 9.163879 2.727515 11.317096 2.161925 9.696447 46 H 7.449980 4.030527 8.802530 2.146615 7.213922 47 H 10.969089 5.068659 13.169479 3.406316 11.139832 48 H 9.605512 5.890070 11.100133 3.406650 9.081288 26 27 28 29 30 26 C 0.000000 27 C 2.416561 0.000000 28 C 1.385766 2.791384 0.000000 29 C 2.790891 1.386788 2.428529 0.000000 30 C 2.407471 2.407746 1.400206 1.399170 0.000000 31 C 3.721635 3.722388 2.455582 2.455264 1.437972 32 H 6.805450 6.152357 8.075574 7.531343 8.391622 33 H 5.792070 4.967476 6.890892 6.211829 7.070277 34 H 7.001621 6.436154 8.233623 7.757415 8.565558 35 H 6.182105 4.662106 7.122556 5.845290 6.977130 36 H 7.650057 6.349215 8.707624 7.584570 8.678024 37 H 6.460682 5.535838 7.554456 6.776404 7.690927 38 H 6.961762 5.264694 7.824120 6.354545 7.559044 39 H 8.745027 6.944991 9.631396 8.024577 9.310590 40 H 11.157255 10.229801 12.392926 11.561752 12.577221 41 H 11.162538 9.422270 12.094581 10.502094 11.793675 42 H 9.287150 8.597254 10.442625 9.832630 10.689357 43 H 2.916597 4.303805 4.247131 5.302020 5.276886 44 H 9.947637 8.445483 10.720413 9.337681 10.440517 45 H 1.084521 3.404011 2.134035 3.875285 3.386190 46 H 3.394437 1.083555 3.874859 2.148570 3.394450 47 H 2.149252 3.875454 1.084105 3.409208 2.156843 48 H 3.875070 2.150600 3.409103 1.084207 2.155406 31 32 33 34 35 31 C 0.000000 32 H 9.800857 0.000000 33 H 8.395783 3.329858 0.000000 34 H 9.944173 2.562691 1.782590 0.000000 35 H 8.225744 3.061661 4.268147 4.699144 0.000000 36 H 9.962553 2.502758 4.747462 4.522424 1.777528 37 H 9.003563 2.488255 4.908894 4.831643 1.774767 38 H 8.739384 4.038687 2.567109 3.506854 3.449969 39 H 10.467574 4.299873 4.513645 4.670920 3.444363 40 H 13.942256 4.520530 6.127510 4.696514 6.455445 41 H 12.943933 5.784574 6.577323 6.217841 5.485488 42 H 11.998240 4.678261 3.636889 2.534849 6.706848 43 H 6.618979 5.166905 4.631635 5.204963 5.931966 44 H 11.471083 6.864841 4.778190 5.186404 7.124557 45 H 4.587433 6.825666 5.997981 7.006599 6.637018 46 H 4.600922 5.592239 4.462333 5.935324 3.822603 47 H 2.674186 8.951026 7.786412 9.074309 8.136995 48 H 2.673170 8.067791 6.696592 8.296751 6.074236 36 37 38 39 40 36 H 0.000000 37 H 1.774017 0.000000 38 H 3.962825 4.800802 0.000000 39 H 3.093321 4.631296 2.390924 0.000000 40 H 4.977731 6.202165 5.988608 4.955766 0.000000 41 H 4.459500 6.229311 4.725818 2.502016 4.297551 42 H 6.205488 6.991420 4.582181 5.346519 4.211173 43 H 6.842928 5.655509 6.600253 8.271946 9.364409 44 H 7.147844 8.296672 3.768406 4.600120 6.603651 45 H 7.949413 6.659506 7.482584 9.248931 11.196348 46 H 5.533555 4.947393 4.342136 5.922783 9.467508 47 H 9.687705 8.459544 8.858853 10.691131 13.300969 48 H 7.840364 7.200765 6.446252 8.003045 11.901699 41 42 43 44 45 41 H 0.000000 42 H 6.128139 0.000000 43 H 10.430944 7.511668 0.000000 44 H 5.503976 4.168678 9.340562 0.000000 45 H 11.600636 9.311238 2.268246 10.394840 0.000000 46 H 8.400244 8.017999 4.773276 7.650521 4.295283 47 H 13.147784 11.271117 4.703470 11.668602 2.461487 48 H 10.446478 10.251398 6.321781 9.325884 4.959431 46 47 48 46 H 0.000000 47 H 4.958946 0.000000 48 H 2.484819 4.301766 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894231 0.0617529 0.0598278 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7734575677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000002 -0.000003 -0.000041 Rot= 1.000000 -0.000009 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 494 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2336 1762. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192670 A.U. after 6 cycles NFock= 6 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 0.000003519 -0.000004370 0.000003853 2 9 -0.000001818 -0.000002175 0.000002273 3 9 -0.000001426 0.000002264 -0.000000680 4 8 -0.000004089 -0.000002499 0.000003403 5 7 -0.000014594 -0.000006679 -0.000000105 6 7 -0.000009866 0.000001059 0.000004107 7 7 -0.000002901 0.000012601 0.000010113 8 7 0.000002103 -0.000010367 0.000004759 9 7 -0.000001719 -0.000002362 -0.000000044 10 6 0.000001750 0.000000902 -0.000004516 11 6 0.000002579 0.000000952 0.000000329 12 6 0.000003882 -0.000004667 -0.000003523 13 6 -0.000000719 -0.000003111 0.000008888 14 6 0.000000850 0.000004366 -0.000000685 15 6 0.000000604 0.000002638 -0.000016977 16 6 0.000008344 -0.000000247 -0.000007343 17 6 -0.000002952 0.000003406 0.000000308 18 6 0.000012776 0.000000177 0.000004435 19 6 -0.000008441 -0.000000322 -0.000005984 20 6 0.000004075 0.000002704 -0.000000367 21 6 0.000006636 0.000008199 0.000015192 22 6 -0.000004263 -0.000002401 -0.000007387 23 6 -0.000000272 -0.000001828 0.000008745 24 6 -0.000001692 -0.000003622 -0.000003425 25 6 0.000007145 -0.000001078 -0.000006386 26 6 -0.000005755 0.000001709 -0.000005051 27 6 0.000001058 -0.000002139 0.000006181 28 6 0.000001785 0.000001169 -0.000008472 29 6 0.000001602 0.000002500 -0.000001411 30 6 -0.000001494 -0.000004498 0.000003356 31 6 0.000003806 0.000012579 -0.000003422 32 1 0.000000609 -0.000002710 -0.000001772 33 1 0.000000985 0.000000390 0.000003245 34 1 -0.000000457 -0.000003491 0.000000473 35 1 -0.000000830 0.000001407 -0.000002594 36 1 -0.000001234 0.000000609 -0.000003833 37 1 0.000000958 -0.000000710 -0.000004454 38 1 0.000002788 0.000001842 0.000002740 39 1 -0.000001142 0.000002479 0.000000063 40 1 0.000001404 -0.000001326 -0.000000592 41 1 -0.000000904 0.000003330 0.000001925 42 1 0.000000030 -0.000005983 0.000003747 43 1 -0.000000268 -0.000004818 -0.000001568 44 1 -0.000001575 0.000001578 0.000006084 45 1 0.000000996 -0.000001507 -0.000000991 46 1 -0.000002132 0.000002108 -0.000000813 47 1 -0.000000332 -0.000000853 -0.000002889 48 1 0.000000587 0.000002796 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016977 RMS 0.000004671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009836 RMS 0.000002405 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.82D-08 DEPred=-2.21D-08 R= 8.25D-01 Trust test= 8.25D-01 RLast= 1.33D-03 DXMaxT set to 1.60D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00250 0.00402 0.00486 0.00733 0.00768 Eigenvalues --- 0.00961 0.01041 0.01321 0.01467 0.01533 Eigenvalues --- 0.01659 0.01715 0.01770 0.01801 0.02034 Eigenvalues --- 0.02089 0.02103 0.02149 0.02153 0.02175 Eigenvalues --- 0.02183 0.02185 0.02194 0.02202 0.02208 Eigenvalues --- 0.02214 0.02236 0.02243 0.02273 0.02279 Eigenvalues --- 0.02289 0.02400 0.02464 0.02499 0.02575 Eigenvalues --- 0.02790 0.03376 0.03988 0.04891 0.05039 Eigenvalues --- 0.05463 0.05644 0.05716 0.05829 0.06581 Eigenvalues --- 0.07148 0.07829 0.08460 0.09253 0.12551 Eigenvalues --- 0.14786 0.15732 0.15905 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16007 0.16029 0.16061 0.16166 0.16929 Eigenvalues --- 0.17408 0.19285 0.20409 0.21948 0.22080 Eigenvalues --- 0.22636 0.22771 0.23487 0.23909 0.24115 Eigenvalues --- 0.24191 0.24500 0.24684 0.24970 0.24990 Eigenvalues --- 0.25041 0.25209 0.25667 0.26003 0.27068 Eigenvalues --- 0.27987 0.28648 0.29292 0.29668 0.30590 Eigenvalues --- 0.31516 0.32630 0.32930 0.33910 0.34384 Eigenvalues --- 0.34481 0.34569 0.34605 0.34869 0.35244 Eigenvalues --- 0.35384 0.35466 0.35480 0.35525 0.35583 Eigenvalues --- 0.35636 0.35717 0.35886 0.36056 0.36128 Eigenvalues --- 0.36619 0.39648 0.39866 0.41889 0.42529 Eigenvalues --- 0.43026 0.43611 0.44863 0.45732 0.46458 Eigenvalues --- 0.46668 0.47048 0.47188 0.47538 0.47634 Eigenvalues --- 0.48151 0.48301 0.49265 0.50125 0.52469 Eigenvalues --- 0.52864 0.53370 0.54859 0.56694 0.60888 Eigenvalues --- 0.62287 0.65769 1.29425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.11879238D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22201 -0.07400 -0.12178 -0.02622 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028133 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29691 0.00000 0.00001 0.00003 0.00004 3.29695 R2 3.24158 -0.00000 -0.00001 -0.00000 -0.00001 3.24157 R3 2.55399 0.00000 -0.00000 0.00001 0.00001 2.55399 R4 2.53281 0.00000 -0.00000 -0.00001 -0.00001 2.53281 R5 2.65948 -0.00000 0.00000 -0.00002 -0.00002 2.65947 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 -0.00001 0.00001 0.00000 2.54931 R8 2.74167 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00001 -0.00000 0.00000 2.53507 R10 2.44958 -0.00001 0.00001 -0.00002 -0.00001 2.44957 R11 2.60898 0.00001 0.00000 0.00001 0.00002 2.60900 R12 2.49825 -0.00001 0.00000 -0.00002 -0.00001 2.49824 R13 2.49964 -0.00000 0.00001 -0.00001 -0.00000 2.49964 R14 2.56152 0.00000 0.00000 0.00001 0.00002 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93965 -0.00000 0.00001 0.00001 0.00001 2.93966 R17 2.92479 0.00000 0.00001 -0.00001 -0.00000 2.92479 R18 2.89471 0.00000 -0.00001 0.00000 -0.00001 2.89470 R19 2.89271 -0.00000 -0.00001 -0.00000 -0.00001 2.89270 R20 2.84878 -0.00000 0.00000 -0.00001 -0.00001 2.84878 R21 2.06930 0.00000 -0.00000 -0.00000 -0.00000 2.06929 R22 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R23 2.05959 0.00000 -0.00000 0.00000 -0.00000 2.05958 R24 2.63356 -0.00000 -0.00000 -0.00000 -0.00001 2.63355 R25 2.63707 0.00000 0.00000 0.00000 0.00001 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06424 0.00000 -0.00000 0.00001 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61514 0.00001 -0.00001 0.00001 0.00001 2.61515 R30 2.63070 -0.00000 -0.00000 -0.00001 -0.00001 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58583 -0.00000 0.00000 -0.00001 -0.00001 2.58582 R33 2.78744 -0.00000 0.00000 -0.00001 -0.00001 2.78744 R34 2.62048 -0.00001 0.00001 -0.00001 -0.00001 2.62048 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61801 0.00000 0.00000 0.00000 0.00001 2.61801 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00001 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64814 -0.00000 0.00001 -0.00001 -0.00000 2.64813 R41 2.64719 -0.00001 0.00000 -0.00001 -0.00001 2.64718 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00001 0.00001 2.61873 R44 2.04945 0.00000 -0.00001 0.00000 -0.00000 2.04944 R45 2.62065 0.00000 -0.00000 0.00001 0.00000 2.62065 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64601 -0.00001 0.00000 -0.00002 -0.00001 2.64600 R48 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64405 -0.00000 0.00000 -0.00001 -0.00000 2.64405 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00001 2.04885 R51 2.71737 0.00000 -0.00001 0.00001 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00001 1.56106 A2 1.87586 0.00000 -0.00002 0.00002 0.00000 1.87587 A3 2.09776 -0.00000 0.00001 -0.00001 0.00000 2.09776 A4 1.91328 0.00000 -0.00000 0.00001 0.00000 1.91328 A5 2.26359 -0.00000 0.00000 0.00001 0.00002 2.26361 A6 1.95021 0.00000 -0.00001 0.00002 0.00001 1.95022 A7 1.79318 0.00000 -0.00000 0.00002 0.00002 1.79320 A8 1.79199 0.00001 -0.00002 0.00004 0.00002 1.79202 A9 1.87172 -0.00000 -0.00000 -0.00002 -0.00002 1.87170 A10 1.90136 0.00000 -0.00001 -0.00002 -0.00003 1.90134 A11 1.92936 0.00000 0.00001 -0.00001 -0.00001 1.92936 A12 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A13 1.91093 0.00000 -0.00001 0.00002 0.00001 1.91094 A14 1.92845 0.00000 0.00001 0.00002 0.00003 1.92849 A15 1.94092 0.00000 0.00001 -0.00001 0.00000 1.94092 A16 1.94874 -0.00000 -0.00000 -0.00002 -0.00002 1.94872 A17 1.85775 0.00000 -0.00002 0.00002 0.00000 1.85776 A18 1.92094 0.00000 -0.00001 0.00000 -0.00000 1.92094 A19 1.91127 -0.00000 0.00000 0.00000 0.00001 1.91127 A20 1.88201 0.00000 0.00001 -0.00000 0.00001 1.88202 A21 1.92749 0.00001 -0.00001 0.00002 0.00001 1.92750 A22 1.89927 -0.00000 0.00001 -0.00002 -0.00001 1.89926 A23 1.87777 -0.00000 -0.00000 0.00001 0.00001 1.87778 A24 1.89391 -0.00000 -0.00002 0.00000 -0.00001 1.89390 A25 1.95337 -0.00000 0.00002 -0.00001 0.00001 1.95338 A26 1.91140 0.00000 -0.00000 -0.00000 -0.00001 1.91140 A27 2.13229 0.00001 -0.00001 0.00005 0.00004 2.13233 A28 2.11545 -0.00000 0.00001 -0.00003 -0.00002 2.11543 A29 2.03544 -0.00000 0.00000 -0.00001 -0.00001 2.03543 A30 1.91764 0.00000 0.00001 -0.00000 0.00001 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91868 0.00000 -0.00001 0.00001 -0.00000 1.91867 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89563 -0.00000 -0.00000 -0.00000 -0.00000 1.89563 A36 1.98878 -0.00000 0.00000 -0.00001 -0.00001 1.98877 A37 2.11390 -0.00000 0.00001 -0.00001 0.00000 2.11390 A38 2.18050 0.00001 -0.00001 0.00002 0.00001 2.18051 A39 2.07454 0.00000 -0.00001 0.00002 0.00001 2.07455 A40 2.04870 -0.00000 0.00001 -0.00002 -0.00002 2.04868 A41 2.15992 0.00000 0.00000 0.00001 0.00001 2.15993 A42 2.12736 0.00000 -0.00000 0.00001 0.00000 2.12737 A43 2.06327 0.00000 0.00001 -0.00001 0.00001 2.06328 A44 2.09252 -0.00000 -0.00001 -0.00000 -0.00001 2.09251 A45 2.00347 -0.00000 0.00000 -0.00002 -0.00002 2.00345 A46 2.07630 -0.00000 0.00000 -0.00001 -0.00001 2.07629 A47 2.20339 0.00001 -0.00000 0.00003 0.00002 2.20342 A48 2.04217 0.00000 -0.00000 0.00000 0.00000 2.04217 A49 2.11472 -0.00000 0.00001 -0.00000 0.00001 2.11473 A50 2.12629 0.00000 -0.00001 -0.00000 -0.00001 2.12628 A51 2.06693 0.00000 0.00000 0.00001 0.00001 2.06694 A52 2.12470 -0.00000 -0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00001 -0.00001 2.09154 A54 1.92513 -0.00000 0.00001 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0.00000 -0.00000 0.00001 0.00001 0.00301 D80 -3.13694 0.00000 -0.00001 0.00002 0.00002 -3.13693 D81 0.00140 0.00000 -0.00002 0.00002 0.00000 0.00140 D82 -3.13970 -0.00000 0.00000 -0.00000 0.00000 -3.13970 D83 3.13404 0.00000 -0.00001 0.00001 -0.00001 3.13403 D84 -0.00707 -0.00000 0.00000 -0.00001 -0.00001 -0.00708 D85 0.00521 0.00000 -0.00001 0.00003 0.00002 0.00523 D86 -3.12636 -0.00000 -0.00002 -0.00002 -0.00004 -3.12640 D87 3.13874 0.00000 -0.00001 0.00003 0.00002 3.13876 D88 0.00717 -0.00000 -0.00002 -0.00002 -0.00003 0.00714 D89 -2.95475 -0.00000 -0.00016 -0.00025 -0.00041 -2.95516 D90 0.18690 -0.00000 -0.00018 -0.00022 -0.00040 0.18650 D91 0.19521 -0.00000 -0.00016 -0.00025 -0.00041 0.19480 D92 -2.94632 -0.00000 -0.00018 -0.00022 -0.00040 -2.94672 D93 3.14099 0.00000 -0.00001 0.00003 0.00002 3.14101 D94 -0.00138 -0.00000 0.00001 -0.00001 -0.00000 -0.00139 D95 -0.00226 0.00000 -0.00001 0.00002 0.00001 -0.00225 D96 3.13855 -0.00000 0.00001 -0.00002 -0.00001 3.13854 D97 3.14008 -0.00000 0.00002 -0.00004 -0.00002 3.14006 D98 -0.00072 -0.00000 0.00000 -0.00001 -0.00000 -0.00072 D99 -0.00199 -0.00000 0.00000 -0.00002 -0.00002 -0.00201 D100 3.14039 0.00000 -0.00002 0.00001 -0.00000 3.14039 D101 -3.13335 0.00000 -0.00002 0.00001 -0.00001 -3.13336 D102 0.02142 -0.00000 -0.00003 -0.00001 -0.00004 0.02138 D103 0.00818 -0.00000 -0.00000 -0.00002 -0.00002 0.00816 D104 -3.12023 -0.00000 -0.00001 -0.00004 -0.00005 -3.12028 D105 3.13507 -0.00000 0.00002 -0.00001 0.00000 3.13508 D106 -0.00368 -0.00000 0.00002 -0.00001 0.00001 -0.00367 D107 -0.00646 0.00000 -0.00000 0.00002 0.00002 -0.00644 D108 3.13798 0.00000 0.00000 0.00002 0.00002 3.13800 D109 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00447 D110 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D111 3.12410 0.00000 0.00001 0.00003 0.00004 3.12414 D112 -0.01084 0.00000 0.00001 0.00001 0.00003 -0.01081 D113 0.00109 -0.00000 0.00000 -0.00001 -0.00000 0.00108 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13881 D115 3.13980 -0.00000 -0.00000 -0.00001 -0.00001 3.13979 D116 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13940 -0.00000 0.00000 -0.00002 -0.00002 -3.13942 D119 3.13397 0.00000 0.00000 0.00001 0.00002 3.13399 D120 -0.00442 -0.00000 0.00000 -0.00001 -0.00000 -0.00443 D121 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D122 3.14109 0.00000 -0.00000 0.00002 0.00001 3.14110 D123 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D124 -0.00220 0.00000 0.00000 0.00002 0.00002 -0.00219 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001709 0.000006 NO RMS Displacement 0.000281 0.000004 NO Predicted change in Energy=-7.248991D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757212 -1.551183 2.613217 2 9 0 -3.555253 -0.922321 1.741134 3 9 0 -6.939102 -0.986557 -1.489877 4 8 0 -0.783569 0.305786 -1.222676 5 7 0 -2.202704 2.004648 0.783717 6 7 0 1.568942 -1.037472 0.238914 7 7 0 -1.993987 2.742211 -0.326390 8 7 0 -3.828595 3.466401 0.764244 9 7 0 8.695958 0.781946 -1.730599 10 6 0 -1.506493 -0.179899 -0.117204 11 6 0 -0.867705 -1.538396 0.290633 12 6 0 -1.386776 0.834019 1.046030 13 6 0 -2.976278 -0.397660 -0.489707 14 6 0 -0.783191 -2.491443 -0.904255 15 6 0 0.498426 -1.350162 0.899596 16 6 0 -3.934595 -0.763341 0.453728 17 6 0 -3.420484 -0.238799 -1.803029 18 6 0 2.668687 -0.932982 1.067021 19 6 0 -5.270125 -0.967289 0.153931 20 6 0 -4.752361 -0.434490 -2.157642 21 6 0 -3.305333 2.438906 1.412414 22 6 0 2.415632 -1.173956 2.390008 23 6 0 -5.652137 -0.795456 -1.167987 24 6 0 3.973410 -0.574173 0.479894 25 6 0 -2.992763 3.607702 -0.293494 26 6 0 5.157886 -0.668302 1.222783 27 6 0 4.033272 -0.129759 -0.847221 28 6 0 6.375019 -0.318299 0.660244 29 6 0 5.245986 0.221247 -1.421074 30 6 0 6.420233 0.128683 -0.665924 31 6 0 7.680815 0.490633 -1.255578 32 1 0 -1.519941 -1.969884 1.057108 33 1 0 -0.342288 1.143964 1.130015 34 1 0 -1.717307 0.407667 1.993037 35 1 0 -0.124280 -2.073396 -1.665976 36 1 0 -1.773036 -2.650925 -1.337843 37 1 0 -0.383620 -3.455852 -0.583687 38 1 0 -1.025858 1.240849 -1.342486 39 1 0 -2.695174 0.037108 -2.559390 40 1 0 -5.980374 -1.246824 0.921781 41 1 0 -5.094150 -0.312180 -3.178204 42 1 0 -3.673142 1.986105 2.322713 43 1 0 3.094867 -1.143229 3.229000 44 1 0 -3.114564 4.364276 -1.055222 45 1 0 5.135429 -1.028882 2.245358 46 1 0 3.116067 -0.061280 -1.420057 47 1 0 7.289561 -0.394331 1.237402 48 1 0 5.289380 0.567384 -2.447624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444473 0.000000 3 F 8.739990 4.679102 0.000000 4 O 4.531711 4.239651 6.295406 0.000000 5 N 4.975148 3.363507 6.045661 2.987589 0.000000 6 N 2.561273 5.341095 8.682058 3.078132 4.876127 7 N 5.885882 4.487873 6.301712 2.864369 1.349037 8 N 7.044463 4.504432 5.880914 4.817626 2.186464 9 N 9.345369 12.847164 15.736603 9.505059 11.251560 10 C 3.802627 2.863918 5.661111 1.407329 2.463456 11 C 2.834592 3.115511 6.351111 2.387088 3.818182 12 C 3.569586 2.875794 6.369745 2.406224 1.450834 13 C 4.989759 2.363711 4.129300 2.416620 2.826855 14 C 3.953421 4.140598 6.364188 2.815294 5.007903 15 C 1.744670 4.162156 7.820398 2.981562 4.308628 16 C 5.224666 1.351514 3.585316 3.725899 3.281783 17 C 6.219222 3.611988 3.610801 2.754397 3.634185 18 C 2.535080 6.260348 9.942344 4.323809 5.695645 19 C 6.535886 2.337097 2.342640 4.862607 4.317188 20 C 7.373160 4.107493 2.352132 4.144090 4.593664 21 C 5.819536 3.386497 5.775930 4.225304 1.341503 22 C 1.715366 6.011307 10.129150 5.047376 5.832042 23 C 7.479865 3.588315 1.340303 4.991862 4.852661 24 C 3.981149 7.641512 11.096531 5.128540 6.699777 25 C 7.008949 4.997721 6.173503 4.080020 2.086710 26 C 4.698800 8.732239 12.401490 6.498462 7.843196 27 C 4.972691 8.056888 11.024523 4.851044 6.789922 28 C 6.074032 10.007171 13.503164 7.428341 8.887556 29 C 6.290160 9.421736 12.244995 6.033411 7.970232 30 C 6.756073 10.315466 13.431102 7.227454 8.942916 31 C 8.189803 11.714348 14.696223 8.466466 10.204651 32 H 2.789661 2.389095 6.068062 3.304289 4.042006 33 H 3.266895 3.868610 7.410865 2.536223 2.078905 34 H 3.216358 2.282623 6.429751 3.350083 2.061168 35 H 4.400139 4.970406 6.903190 2.508322 5.191462 36 H 4.818969 3.955308 5.429685 3.120007 5.134198 37 H 3.892230 4.677908 7.063495 3.836429 5.915735 38 H 5.159686 4.537164 6.320564 0.973346 2.547371 39 H 6.418528 4.489404 4.494738 2.348026 3.910257 40 H 6.953319 2.580282 2.608255 5.832330 4.986173 41 H 8.325509 5.190410 2.590189 4.773581 5.424479 42 H 5.676692 2.968346 5.834300 4.872667 2.128624 43 H 2.451581 6.818111 11.089314 6.079418 6.629690 44 H 7.964970 5.996826 6.591467 4.683260 3.127464 45 H 4.424580 8.705949 12.639149 6.988787 8.073840 46 H 4.904213 7.432430 10.097893 3.921844 6.116698 47 H 6.775157 10.869337 14.499781 8.468623 9.801225 48 H 7.116248 9.899113 12.363972 6.200777 8.284842 6 7 8 9 10 6 N 0.000000 7 N 5.224944 0.000000 8 N 7.049414 2.253823 0.000000 9 N 7.614697 10.958529 13.049711 0.000000 10 C 3.212561 2.969872 4.411872 10.373918 0.000000 11 C 2.488142 4.469097 5.834310 10.046543 1.555601 12 C 3.590290 2.427641 3.601572 10.458197 1.547732 13 C 4.647502 3.293988 4.150879 11.797134 1.531812 14 C 2.992223 5.402878 6.895961 10.062414 2.546733 15 C 1.296257 4.945977 6.476165 8.869236 2.534383 16 C 5.514545 4.082087 4.242448 12.910850 2.561649 17 C 5.449934 3.619638 4.526141 12.159578 2.551242 18 C 1.380622 6.098292 7.852446 6.862628 4.404730 19 C 6.839955 4.972342 4.701925 14.200801 3.854663 20 C 6.787190 4.588414 4.960616 13.509973 3.842378 21 C 6.100890 2.198877 1.322753 12.516190 3.526145 22 C 2.315754 6.493067 7.947728 7.761923 4.759971 23 C 7.360838 5.158046 5.022175 14.445503 4.320813 24 C 2.460525 6.874469 8.790812 5.387745 5.526420 25 C 6.532247 1.322010 1.355504 12.111001 4.072591 26 C 3.739626 8.073465 9.902670 4.831525 6.815281 27 C 2.841928 6.696815 8.794210 4.832411 5.587883 28 C 4.877818 8.965514 10.883405 3.509050 7.920973 29 C 4.226179 7.744082 9.882037 3.508916 6.888902 30 C 5.070865 8.817307 10.873096 2.595999 7.951685 31 C 6.474844 9.976712 12.058250 1.158025 9.281817 32 H 3.328668 4.933825 5.913446 10.941136 2.140849 33 H 3.034061 2.720959 4.204977 9.487047 2.159524 34 H 3.995598 3.302483 3.914502 11.065335 2.200635 35 H 2.751135 5.336700 7.093466 9.271125 2.809721 36 H 4.032147 5.491609 6.787176 11.024459 2.768930 37 H 3.215235 6.409015 7.848717 10.085290 3.494326 38 H 3.797968 2.055192 4.152918 9.740376 1.936712 39 H 5.212285 3.577084 4.908282 11.445504 2.724762 40 H 7.583028 5.775951 5.183576 15.051437 4.715234 41 H 7.523266 5.203187 5.605550 13.908980 4.717891 42 H 6.400288 3.226299 2.155056 13.071877 3.916521 43 H 3.358607 7.323515 8.675138 7.725034 5.770407 44 H 7.265597 2.101900 2.150924 12.360326 4.910734 45 H 4.092154 8.465437 10.136814 5.636018 7.100535 46 H 2.469561 5.930289 8.089748 5.651783 4.804118 47 H 5.842609 9.923084 11.778901 3.488641 8.902331 48 H 4.861554 7.891574 10.092465 3.487826 7.223100 11 12 13 14 15 11 C 0.000000 12 C 2.543307 0.000000 13 C 2.521168 2.530224 0.000000 14 C 1.530751 3.902130 3.060296 0.000000 15 C 1.507508 2.888957 3.861475 2.489767 0.000000 16 C 3.167510 3.064924 1.393615 3.842109 4.493866 17 C 3.548106 3.661153 1.395483 3.582948 4.888473 18 C 3.670881 4.423744 5.880102 4.269682 2.216326 19 C 4.441413 4.372751 2.449588 4.855449 5.829132 20 C 4.722628 4.816617 2.436768 4.642882 6.144585 21 C 4.797849 2.527995 3.431099 6.003040 5.393385 22 C 3.914140 4.505168 6.161824 4.777071 2.434760 23 C 5.056711 5.074482 2.789002 5.162613 6.512452 24 C 4.939832 5.570916 7.019220 5.311972 3.585224 25 C 5.598161 3.473735 4.010198 6.515735 6.179990 26 C 6.159036 6.717203 8.316880 6.568450 4.720165 27 C 5.224802 5.821528 7.023773 5.364617 4.127456 28 C 7.354067 7.856343 9.422072 7.642655 5.971297 29 C 6.588134 7.103212 8.297959 6.631498 5.513091 30 C 7.537121 8.023569 9.412890 7.668844 6.301241 31 C 8.921039 9.361438 10.721439 8.980846 7.721400 32 H 1.095023 2.807085 2.642999 2.159113 2.117231 33 H 2.859315 1.092737 3.455142 4.189133 2.642075 34 H 2.721611 1.089885 2.897857 4.203773 3.032334 35 H 2.160376 4.171562 3.510782 1.090479 2.737332 36 H 2.170087 4.239915 2.691529 1.092349 3.443495 37 H 2.162270 4.697371 4.010393 1.092019 2.722510 38 H 3.227429 2.449649 2.686277 3.765758 3.750162 39 H 3.734232 3.917400 2.133455 3.576132 4.907972 40 H 5.159723 5.044451 3.426072 5.647495 6.479662 41 H 5.603505 5.736074 3.423551 5.338951 6.998768 42 H 4.941855 2.860890 3.752020 6.230054 5.527922 43 H 4.948953 5.362834 7.158453 5.825874 3.494345 44 H 6.457650 4.456818 4.797392 7.242857 7.037743 45 H 6.333891 6.888247 8.583637 6.862158 4.839019 46 H 4.580259 5.211404 6.172145 4.623414 3.727473 47 H 8.291335 8.764946 10.410108 8.611265 6.866385 48 H 7.059891 7.539745 8.549026 6.972412 6.150944 16 17 18 19 20 16 C 0.000000 17 C 2.373269 0.000000 18 C 6.633870 6.767353 0.000000 19 C 1.383877 2.789546 7.991223 0.000000 20 C 2.756109 1.392100 8.106719 2.428029 0.000000 21 C 3.401387 4.185981 6.868612 4.128723 4.805788 22 C 6.651553 7.246815 1.368356 8.007097 8.521036 23 C 2.362402 2.386090 8.616860 1.386697 1.385392 24 C 7.910310 7.745572 1.475048 9.257631 9.116754 25 C 4.533365 4.154180 7.383822 5.130021 4.786497 26 C 9.125442 9.106506 2.508074 10.486909 10.473536 27 C 8.098197 7.515580 2.484268 9.394518 8.888049 28 C 10.321281 10.100788 3.778916 11.674199 11.479224 29 C 9.421643 8.687073 3.763687 10.699620 10.046864 30 C 10.453314 9.913009 4.266654 11.770208 11.285798 31 C 11.807283 11.138699 5.704611 13.108742 12.500138 32 H 2.765930 3.845660 4.315074 3.985574 4.810467 33 H 4.123086 4.471026 3.658366 5.449193 5.722670 34 H 2.942295 4.210564 4.678866 4.230288 5.210463 35 H 4.552789 3.774849 4.070685 5.569134 4.934256 36 H 3.383051 2.957842 5.335129 4.158082 3.802766 37 H 4.575508 4.588983 4.290254 5.533079 5.540024 38 H 3.962816 2.852314 4.917410 5.012878 4.166302 39 H 3.354961 1.083642 6.546979 3.873151 2.148447 40 H 2.153612 3.872175 8.655971 1.082676 3.413319 41 H 3.839146 2.167406 8.869552 3.400479 1.083201 42 H 3.334803 4.694228 7.093421 3.997062 5.205533 43 H 7.567019 8.281854 2.213591 8.914039 9.544486 44 H 5.407572 4.673447 8.124706 5.876571 5.189015 45 H 9.249097 9.498280 2.735415 10.613832 10.840116 46 H 7.329106 6.550166 2.673120 8.580589 7.911731 47 H 11.257530 11.134337 4.655282 12.619346 12.511428 48 H 9.760655 8.770813 4.633774 10.983008 10.095762 21 22 23 24 25 21 C 0.000000 22 C 6.836512 0.000000 23 C 4.756790 8.825615 0.000000 24 C 7.932738 2.536720 9.768093 0.000000 25 C 2.091389 7.701699 5.217740 8.161726 0.000000 26 C 9.017581 3.022922 11.071972 1.401331 9.328257 27 C 8.096858 3.766532 9.713558 1.400829 7.977493 28 C 10.093421 4.404654 12.174671 2.421926 10.201884 29 C 9.277485 4.947913 10.948372 2.421946 8.978669 30 C 10.209958 5.203116 12.118095 2.791746 10.042249 31 C 11.472114 6.616896 13.395123 4.229719 11.160958 32 H 4.769832 4.230704 4.837910 5.697200 5.924761 33 H 3.245960 3.816603 6.102185 4.690406 3.888624 34 H 2.642892 4.443005 5.188687 5.969747 4.134639 35 H 6.321111 4.869409 5.695466 4.862457 6.510512 36 H 5.984833 5.798556 4.303376 6.374850 6.461331 37 H 6.875245 4.678218 5.930969 5.330946 7.535624 38 H 3.771051 5.621979 5.057613 5.622104 3.251322 39 H 4.681469 7.216894 3.372358 7.353974 4.239337 40 H 4.580520 8.523726 2.163008 9.986268 5.828304 41 H 5.642881 9.388528 2.141466 9.781153 5.301212 42 H 1.081182 6.860297 4.882467 8.271685 3.152306 43 H 7.556072 1.079913 9.796148 2.941641 8.487552 44 H 3.135709 8.551297 5.751072 8.774066 1.080495 45 H 9.163286 2.727502 11.317111 2.161924 9.695937 46 H 7.450382 4.030539 8.802498 2.146604 7.214456 47 H 10.968575 5.068678 13.169447 3.406320 11.139394 48 H 9.605809 5.890108 11.100072 3.406653 9.081723 26 27 28 29 30 26 C 0.000000 27 C 2.416548 0.000000 28 C 1.385772 2.791376 0.000000 29 C 2.790885 1.386790 2.428521 0.000000 30 C 2.407472 2.407746 1.400200 1.399169 0.000000 31 C 3.721636 3.722393 2.455575 2.455270 1.437973 32 H 6.805508 6.152293 8.075619 7.531282 8.391614 33 H 5.791790 4.967631 6.890654 6.211946 7.070211 34 H 7.001377 6.436230 8.233414 7.757471 8.565481 35 H 6.182273 4.661902 7.122679 5.845094 6.977099 36 H 7.650182 6.349032 8.707715 7.584390 8.677981 37 H 6.460810 5.535457 7.554522 6.776042 7.690778 38 H 6.961620 5.264850 7.823992 6.354667 7.559028 39 H 8.744884 6.944880 9.631239 8.024444 9.310437 40 H 11.157335 10.229874 12.392994 11.561806 12.577276 41 H 11.162426 9.422133 12.094443 10.501926 11.793511 42 H 9.286699 8.597336 10.442204 9.832676 10.689162 43 H 2.916592 4.303871 4.247166 5.302103 5.276955 44 H 9.947341 8.445779 10.720146 9.337952 10.440506 45 H 1.084519 3.404001 2.134033 3.875277 3.386184 46 H 3.394422 1.083556 3.874852 2.148576 3.394453 47 H 2.149258 3.875444 1.084102 3.409198 2.156833 48 H 3.875061 2.150605 3.409089 1.084204 2.155397 31 32 33 34 35 31 C 0.000000 32 H 9.800845 0.000000 33 H 8.395718 3.329900 0.000000 34 H 9.944098 2.562746 1.782587 0.000000 35 H 8.225703 3.061661 4.268079 4.699125 0.000000 36 H 9.962503 2.502731 4.747478 4.522483 1.777528 37 H 9.003405 2.488279 4.908848 4.831667 1.774765 38 H 8.739366 4.038685 2.567083 3.506852 3.449885 39 H 10.467414 4.299796 4.513636 4.670988 3.444113 40 H 13.942300 4.520685 6.127580 4.696666 6.455505 41 H 12.943752 5.784532 6.577332 6.217956 5.485282 42 H 11.998039 4.678448 3.636800 2.534846 6.706982 43 H 6.619054 5.166907 4.631525 5.204795 5.932024 44 H 11.471071 6.864863 4.778199 5.186421 7.124496 45 H 4.587425 6.825788 5.997553 7.006235 6.637325 46 H 4.600933 5.592109 4.462701 5.935539 3.822164 47 H 2.674171 8.951100 7.786077 9.074020 8.137192 48 H 2.673168 8.067696 6.696837 8.296905 6.073912 36 37 38 39 40 36 H 0.000000 37 H 1.774017 0.000000 38 H 3.962853 4.800755 0.000000 39 H 3.093224 4.631140 2.390913 0.000000 40 H 4.977860 6.202411 5.988544 4.955761 0.000000 41 H 4.459423 6.229228 4.725755 2.502002 4.297538 42 H 6.205813 6.991639 4.582271 5.346956 4.211622 43 H 6.842929 5.655500 6.600203 8.271833 9.364507 44 H 7.147910 8.296675 3.768423 4.600304 6.603473 45 H 7.949670 6.659848 7.482364 9.248800 11.196448 46 H 5.533204 4.946761 4.342476 5.922693 9.467574 47 H 9.687867 8.459726 8.858658 10.690963 13.301035 48 H 7.840079 7.200251 6.446480 8.002924 11.901748 41 42 43 44 45 41 H 0.000000 42 H 6.128740 0.000000 43 H 10.430862 7.511327 0.000000 44 H 5.504094 4.168711 9.340460 0.000000 45 H 11.600559 9.310589 2.268154 10.394344 0.000000 46 H 8.400101 8.018321 4.773342 7.651106 4.295270 47 H 13.147646 11.270547 4.703485 11.668174 2.461486 48 H 10.446294 10.251618 6.321878 9.326385 4.959420 46 47 48 46 H 0.000000 47 H 4.958937 0.000000 48 H 2.484834 4.301748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894133 0.0617525 0.0598289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7675903855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000019 -0.000003 0.000001 Rot= 1.000000 -0.000010 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2318 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192671 A.U. after 5 cycles NFock= 5 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 -0.000000272 -0.000004751 -0.000003199 2 9 0.000002861 -0.000001807 -0.000000782 3 9 -0.000003735 0.000000732 -0.000000896 4 8 -0.000000641 -0.000001369 -0.000003535 5 7 -0.000007000 0.000002507 0.000004871 6 7 -0.000004772 -0.000001798 0.000004848 7 7 -0.000000789 -0.000001822 0.000001044 8 7 -0.000000403 -0.000000952 0.000007202 9 7 -0.000005841 0.000008823 0.000005305 10 6 0.000004374 0.000000015 -0.000000717 11 6 0.000001419 0.000006272 0.000000864 12 6 0.000004400 -0.000002961 -0.000001905 13 6 -0.000004587 -0.000002654 0.000004608 14 6 0.000000044 0.000000720 -0.000002156 15 6 0.000003010 0.000003667 -0.000007642 16 6 0.000007185 0.000000145 0.000000271 17 6 -0.000001017 0.000002264 -0.000000299 18 6 0.000003792 0.000001503 0.000000339 19 6 -0.000007172 -0.000000375 -0.000006930 20 6 -0.000000868 0.000001546 -0.000001188 21 6 0.000002949 0.000000644 -0.000001607 22 6 -0.000000421 -0.000003519 -0.000002969 23 6 0.000004502 0.000001499 0.000006996 24 6 0.000000231 -0.000002588 -0.000001794 25 6 0.000002919 -0.000003395 0.000010834 26 6 -0.000000054 0.000001176 -0.000005517 27 6 0.000001058 -0.000000516 -0.000000763 28 6 -0.000004170 -0.000000395 -0.000002938 29 6 0.000000488 0.000002232 0.000000814 30 6 -0.000002193 0.000007265 0.000003644 31 6 0.000008227 -0.000009853 -0.000012988 32 1 -0.000001266 -0.000003099 0.000000469 33 1 0.000000834 -0.000001464 0.000003559 34 1 -0.000002462 -0.000003915 0.000001567 35 1 -0.000000642 0.000001781 -0.000002306 36 1 -0.000001063 0.000001039 -0.000003731 37 1 0.000000052 -0.000000016 -0.000004813 38 1 0.000002328 0.000003090 0.000002892 39 1 -0.000001205 0.000002893 0.000001307 40 1 0.000001918 -0.000001619 0.000000897 41 1 -0.000000475 0.000003677 0.000001270 42 1 -0.000001463 -0.000003671 0.000002771 43 1 0.000001078 -0.000004444 -0.000001680 44 1 -0.000001693 0.000000999 0.000007089 45 1 0.000001086 -0.000002472 0.000000005 46 1 -0.000000289 0.000002135 -0.000001330 47 1 0.000000368 -0.000000947 -0.000001107 48 1 -0.000000629 0.000003777 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012988 RMS 0.000003555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014658 RMS 0.000001983 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.24D-09 DEPred=-7.25D-09 R= 7.23D-01 Trust test= 7.23D-01 RLast= 1.10D-03 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00181 0.00375 0.00474 0.00636 0.00741 Eigenvalues --- 0.00943 0.01021 0.01328 0.01406 0.01521 Eigenvalues --- 0.01683 0.01728 0.01794 0.02029 0.02086 Eigenvalues --- 0.02096 0.02148 0.02152 0.02171 0.02181 Eigenvalues --- 0.02184 0.02191 0.02201 0.02208 0.02213 Eigenvalues --- 0.02235 0.02238 0.02272 0.02278 0.02288 Eigenvalues --- 0.02346 0.02412 0.02496 0.02569 0.02603 Eigenvalues --- 0.02790 0.03921 0.04604 0.04891 0.05174 Eigenvalues --- 0.05505 0.05645 0.05717 0.05839 0.07125 Eigenvalues --- 0.07263 0.07832 0.08494 0.09245 0.12526 Eigenvalues --- 0.14822 0.15733 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16021 0.16051 0.16110 0.16177 0.16954 Eigenvalues --- 0.17435 0.19220 0.20335 0.21990 0.22128 Eigenvalues --- 0.22647 0.22762 0.23467 0.23927 0.24116 Eigenvalues --- 0.24230 0.24529 0.24611 0.24940 0.24987 Eigenvalues --- 0.25089 0.25140 0.25691 0.26039 0.27018 Eigenvalues --- 0.28021 0.28966 0.29298 0.29875 0.30935 Eigenvalues --- 0.31541 0.32813 0.33713 0.33946 0.34473 Eigenvalues --- 0.34563 0.34578 0.34718 0.34875 0.35225 Eigenvalues --- 0.35450 0.35478 0.35500 0.35523 0.35614 Eigenvalues --- 0.35666 0.35719 0.35888 0.36085 0.36281 Eigenvalues --- 0.36960 0.39564 0.39940 0.41888 0.42586 Eigenvalues --- 0.43038 0.43671 0.44796 0.45827 0.46325 Eigenvalues --- 0.46669 0.46932 0.47165 0.47533 0.47611 Eigenvalues --- 0.48053 0.48715 0.49260 0.50851 0.52624 Eigenvalues --- 0.52985 0.53504 0.55139 0.56702 0.60793 Eigenvalues --- 0.62861 0.65790 1.29929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.39357120D-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: 1.98531 -0.98531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038235 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00003 0.00000 0.00004 3.29699 R2 3.24157 0.00000 -0.00001 -0.00000 -0.00001 3.24156 R3 2.55399 0.00000 0.00001 0.00000 0.00001 2.55400 R4 2.53281 0.00000 -0.00001 0.00000 -0.00001 2.53280 R5 2.65947 0.00000 -0.00001 0.00000 -0.00001 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00001 -0.00001 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00001 2.74168 R9 2.53507 -0.00000 0.00000 0.00000 0.00000 2.53508 R10 2.44957 -0.00001 -0.00001 -0.00000 -0.00001 2.44956 R11 2.60900 0.00000 0.00002 0.00000 0.00002 2.60902 R12 2.49824 -0.00000 -0.00001 -0.00000 -0.00001 2.49822 R13 2.49964 -0.00000 -0.00000 -0.00001 -0.00001 2.49963 R14 2.56153 -0.00000 0.00002 -0.00000 0.00002 2.56155 R15 2.18835 -0.00001 0.00000 -0.00000 0.00000 2.18835 R16 2.93966 -0.00001 0.00001 -0.00000 0.00001 2.93967 R17 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R18 2.89470 0.00000 -0.00001 0.00000 -0.00001 2.89470 R19 2.89270 0.00000 -0.00001 0.00000 -0.00001 2.89269 R20 2.84878 -0.00000 -0.00001 -0.00000 -0.00001 2.84877 R21 2.06929 0.00000 -0.00000 0.00000 -0.00000 2.06929 R22 2.06497 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05958 0.00000 -0.00000 0.00000 -0.00000 2.05958 R24 2.63355 -0.00001 -0.00001 -0.00001 -0.00001 2.63354 R25 2.63708 0.00000 0.00001 0.00000 0.00001 2.63709 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61515 0.00000 0.00001 0.00000 0.00001 2.61516 R30 2.63069 0.00000 -0.00001 -0.00000 -0.00001 2.63068 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 -0.00001 -0.00000 -0.00001 2.58581 R33 2.78744 -0.00000 -0.00001 0.00000 -0.00001 2.78743 R34 2.62048 -0.00000 -0.00001 -0.00000 -0.00001 2.62047 R35 2.04596 -0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61801 0.00000 0.00001 0.00000 0.00001 2.61802 R37 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64718 0.00000 -0.00001 0.00001 -0.00000 2.64718 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61873 -0.00000 0.00001 -0.00000 0.00001 2.61874 R44 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04763 R47 2.64600 -0.00000 -0.00001 0.00000 -0.00001 2.64599 R48 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64405 -0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 0.00000 -0.00001 0.00000 -0.00000 2.04884 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 -0.00001 -0.00000 -0.00001 1.56105 A2 1.87587 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09776 -0.00000 0.00000 -0.00000 -0.00000 2.09776 A4 1.91328 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26361 -0.00000 0.00002 0.00000 0.00002 2.26363 A6 1.95022 0.00000 0.00001 0.00000 0.00001 1.95023 A7 1.79320 -0.00000 0.00002 -0.00001 0.00001 1.79320 A8 1.79202 -0.00000 0.00002 -0.00002 0.00001 1.79202 A9 1.87170 -0.00000 -0.00002 0.00001 -0.00001 1.87169 A10 1.90134 0.00000 -0.00003 0.00002 -0.00000 1.90133 A11 1.92936 0.00000 -0.00001 0.00002 0.00002 1.92937 A12 1.92121 -0.00000 0.00000 -0.00002 -0.00002 1.92120 A13 1.91094 0.00000 0.00001 -0.00002 -0.00001 1.91093 A14 1.92849 -0.00000 0.00003 -0.00001 0.00002 1.92851 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94093 A16 1.94872 -0.00000 -0.00002 0.00000 -0.00002 1.94870 A17 1.85776 0.00000 0.00000 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A36 1.98877 -0.00000 -0.00001 -0.00000 -0.00001 1.98876 A37 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A38 2.18051 0.00000 0.00001 0.00001 0.00001 2.18052 A39 2.07455 -0.00000 0.00001 -0.00001 -0.00000 2.07455 A40 2.04868 0.00000 -0.00002 0.00001 -0.00001 2.04866 A41 2.15993 0.00000 0.00001 0.00000 0.00001 2.15994 A42 2.12737 -0.00000 0.00000 -0.00000 0.00000 2.12737 A43 2.06328 0.00000 0.00001 0.00000 0.00001 2.06328 A44 2.09251 0.00000 -0.00001 -0.00000 -0.00001 2.09250 A45 2.00345 -0.00000 -0.00002 -0.00000 -0.00002 2.00343 A46 2.07629 -0.00000 -0.00001 0.00000 -0.00001 2.07628 A47 2.20342 0.00000 0.00002 0.00000 0.00003 2.20344 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11473 -0.00000 0.00001 -0.00000 0.00000 2.11473 A50 2.12628 0.00000 -0.00001 0.00001 -0.00000 2.12628 A51 2.06694 -0.00000 0.00001 -0.00000 0.00001 2.06695 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12471 A53 2.09154 0.00000 -0.00001 0.00000 -0.00001 2.09153 A54 1.92512 0.00000 -0.00002 0.00001 -0.00001 1.92511 A55 2.13960 0.00000 -0.00001 -0.00000 -0.00001 2.13959 A56 2.21844 -0.00000 0.00003 -0.00001 0.00002 2.21847 A57 1.92126 -0.00000 0.00002 0.00000 0.00002 1.92128 A58 2.10977 0.00000 -0.00003 -0.00000 -0.00003 2.10974 A59 2.25212 0.00000 0.00001 0.00000 0.00001 2.25213 A60 2.06667 0.00000 0.00001 0.00000 0.00001 2.06668 A61 2.08199 -0.00000 -0.00000 -0.00000 -0.00000 2.08199 A62 2.13453 0.00000 -0.00001 0.00000 -0.00001 2.13452 A63 2.11799 -0.00000 0.00002 -0.00000 0.00001 2.11801 A64 2.08526 0.00000 -0.00001 0.00001 -0.00000 2.08525 A65 2.07993 -0.00000 -0.00001 -0.00000 -0.00001 2.07992 A66 2.00097 0.00000 -0.00003 0.00002 -0.00001 2.00096 A67 2.12473 -0.00000 0.00001 -0.00001 0.00001 2.12474 A68 2.15747 -0.00000 0.00001 -0.00001 -0.00000 2.15747 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09981 0.00000 0.00000 0.00000 0.00001 2.09982 A71 2.07706 -0.00000 -0.00001 -0.00000 -0.00001 2.07705 A72 2.10562 0.00000 0.00001 0.00000 0.00001 2.10563 A73 2.07684 0.00000 -0.00001 0.00000 -0.00001 2.07683 A74 2.10072 -0.00000 0.00001 -0.00000 0.00000 2.10072 A75 2.08686 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A77 2.09368 -0.00000 -0.00000 0.00000 -0.00000 2.09368 A78 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08727 A79 2.10319 -0.00000 0.00001 -0.00000 0.00001 2.10320 A80 2.09271 -0.00000 -0.00001 0.00000 -0.00001 2.09271 A81 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A82 2.09098 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09180 -0.00000 0.00001 -0.00000 0.00001 2.09180 A84 3.14169 -0.00000 0.00000 -0.00001 -0.00001 3.14168 A85 3.14182 -0.00001 0.00033 -0.00076 -0.00043 3.14139 D1 0.00621 0.00000 -0.00001 0.00002 0.00001 0.00622 D2 -3.13809 0.00000 0.00003 -0.00001 0.00002 -3.13807 D3 -0.00616 -0.00000 -0.00000 -0.00001 -0.00001 -0.00617 D4 3.12641 0.00000 0.00004 0.00002 0.00006 3.12647 D5 -2.89954 0.00000 -0.00006 0.00000 -0.00005 -2.89959 D6 -0.82068 0.00000 -0.00007 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-3.12868 D61 1.05348 0.00000 -0.00008 -0.00001 -0.00008 1.05340 D62 -1.03896 0.00000 -0.00008 -0.00001 -0.00008 -1.03905 D63 1.86187 0.00000 -0.00007 0.00000 -0.00007 1.86180 D64 -1.28275 -0.00000 -0.00002 -0.00004 -0.00006 -1.28281 D65 -2.25696 0.00000 -0.00008 0.00001 -0.00007 -2.25703 D66 0.88161 -0.00000 -0.00004 -0.00003 -0.00006 0.88155 D67 -0.17302 0.00000 -0.00007 0.00001 -0.00006 -0.17307 D68 2.96555 -0.00000 -0.00002 -0.00003 -0.00005 2.96550 D69 0.00770 -0.00000 0.00002 -0.00001 0.00001 0.00771 D70 3.14057 -0.00000 0.00001 0.00000 0.00001 3.14058 D71 -3.13524 0.00000 0.00000 -0.00002 -0.00002 -3.13526 D72 -0.00237 -0.00000 -0.00001 -0.00001 -0.00002 -0.00239 D73 3.14032 0.00000 -0.00001 -0.00000 -0.00002 3.14031 D74 0.00755 0.00000 -0.00000 -0.00001 -0.00001 0.00754 D75 0.00007 -0.00000 0.00000 0.00001 0.00001 0.00008 D76 -3.13270 -0.00000 0.00001 -0.00000 0.00001 -3.13269 D77 3.13600 -0.00000 -0.00000 0.00001 0.00001 3.13602 D78 -0.00394 -0.00000 0.00000 0.00001 0.00001 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D97 3.14006 -0.00000 -0.00002 0.00001 -0.00002 3.14004 D98 -0.00072 -0.00000 -0.00000 -0.00001 -0.00001 -0.00073 D99 -0.00201 0.00000 -0.00002 0.00001 -0.00001 -0.00202 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13336 0.00000 -0.00001 -0.00000 -0.00001 -3.13338 D102 0.02138 -0.00000 -0.00004 -0.00002 -0.00005 0.02133 D103 0.00816 -0.00000 -0.00002 -0.00001 -0.00003 0.00813 D104 -3.12028 -0.00000 -0.00005 -0.00002 -0.00007 -3.12035 D105 3.13508 -0.00000 0.00000 0.00000 0.00001 3.13509 D106 -0.00367 -0.00000 0.00001 0.00000 0.00001 -0.00365 D107 -0.00644 0.00000 0.00002 0.00000 0.00002 -0.00642 D108 3.13800 0.00000 0.00002 0.00000 0.00003 3.13802 D109 -0.00447 -0.00000 0.00001 -0.00000 0.00001 -0.00446 D110 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D111 3.12414 0.00000 0.00004 0.00001 0.00005 3.12419 D112 -0.01081 0.00000 0.00003 0.00001 0.00004 -0.01078 D113 0.00108 0.00000 -0.00000 0.00001 0.00000 0.00109 D114 -3.13881 -0.00000 -0.00001 -0.00000 -0.00001 -3.13881 D115 3.13979 0.00000 -0.00001 0.00001 -0.00000 3.13979 D116 -0.00010 -0.00000 -0.00001 -0.00000 -0.00001 -0.00011 D117 -0.00100 0.00000 -0.00000 0.00001 0.00001 -0.00099 D118 -3.13942 0.00000 -0.00002 0.00003 0.00001 -3.13941 D119 3.13399 0.00000 0.00002 0.00001 0.00003 3.13401 D120 -0.00443 0.00000 -0.00000 0.00002 0.00002 -0.00441 D121 0.00269 -0.00000 -0.00000 -0.00001 -0.00002 0.00267 D122 3.14110 -0.00000 0.00001 -0.00003 -0.00001 3.14109 D123 -3.14060 -0.00000 -0.00000 -0.00001 -0.00001 -3.14061 D124 -0.00219 -0.00000 0.00002 -0.00002 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002506 0.000006 NO RMS Displacement 0.000382 0.000004 NO Predicted change in Energy=-6.001530D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757167 -1.551177 2.613175 2 9 0 -3.555347 -0.922399 1.741038 3 9 0 -6.939066 -0.986576 -1.490113 4 8 0 -0.783562 0.305892 -1.222615 5 7 0 -2.202747 2.004606 0.783903 6 7 0 1.568929 -1.037473 0.238877 7 7 0 -1.994090 2.742218 -0.326179 8 7 0 -3.828459 3.466552 0.764749 9 7 0 8.695933 0.782059 -1.730598 10 6 0 -1.506517 -0.179872 -0.117206 11 6 0 -0.867717 -1.538393 0.290552 12 6 0 -1.386813 0.833953 1.046108 13 6 0 -2.976285 -0.397639 -0.489752 14 6 0 -0.783182 -2.491364 -0.904389 15 6 0 0.498403 -1.350162 0.899530 16 6 0 -3.934634 -0.763373 0.453618 17 6 0 -3.420447 -0.238757 -1.803094 18 6 0 2.668673 -0.932970 1.067003 19 6 0 -5.270155 -0.967337 0.153767 20 6 0 -4.752300 -0.434469 -2.157764 21 6 0 -3.305227 2.438967 1.412795 22 6 0 2.415577 -1.173928 2.389981 23 6 0 -5.652120 -0.795476 -1.168156 24 6 0 3.973402 -0.574199 0.479870 25 6 0 -2.992749 3.607825 -0.293099 26 6 0 5.157798 -0.667660 1.222968 27 6 0 4.033355 -0.130482 -0.847472 28 6 0 6.374937 -0.317713 0.660397 29 6 0 5.246071 0.220469 -1.421358 30 6 0 6.420237 0.128550 -0.666006 31 6 0 7.680829 0.490430 -1.255688 32 1 0 -1.519956 -1.969931 1.056996 33 1 0 -0.342325 1.143896 1.130123 34 1 0 -1.717341 0.407526 1.993082 35 1 0 -0.124332 -2.073235 -1.666117 36 1 0 -1.773032 -2.650901 -1.337948 37 1 0 -0.383525 -3.455762 -0.583889 38 1 0 -1.025892 1.240947 -1.342399 39 1 0 -2.695121 0.037182 -2.559428 40 1 0 -5.980429 -1.246904 0.921580 41 1 0 -5.094052 -0.312142 -3.178335 42 1 0 -3.672953 1.986136 2.323113 43 1 0 3.094791 -1.143250 3.228992 44 1 0 -3.114573 4.364455 -1.054767 45 1 0 5.135288 -1.027635 2.245753 46 1 0 3.116208 -0.062498 -1.420459 47 1 0 7.289413 -0.393227 1.237723 48 1 0 5.289535 0.566058 -2.448086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444520 0.000000 3 F 8.740008 4.679102 0.000000 4 O 4.531647 4.239661 6.295415 0.000000 5 N 4.975029 3.363478 6.045744 2.987613 0.000000 6 N 2.561277 5.341155 8.682049 3.078117 4.876150 7 N 5.885784 4.487798 6.301701 2.864378 1.349034 8 N 7.044305 4.504511 5.881379 4.817757 2.186456 9 N 9.345393 12.847229 15.736553 9.505031 11.251603 10 C 3.802593 2.863935 5.661116 1.407323 2.463469 11 C 2.834605 3.115559 6.351105 2.387078 3.818186 12 C 3.569481 2.875803 6.369792 2.406213 1.450837 13 C 4.989736 2.363707 4.129310 2.416625 2.826895 14 C 3.953465 4.140632 6.364147 2.815299 5.007918 15 C 1.744690 4.162212 7.820391 2.981517 4.308601 16 C 5.224683 1.351517 3.585320 3.725901 3.281802 17 C 6.219191 3.611985 3.610799 2.754408 3.634284 18 C 2.535091 6.260420 9.942352 4.323777 5.695633 19 C 6.535913 2.337095 2.342642 4.862618 4.317234 20 C 7.373135 4.107484 2.352132 4.144095 4.593768 21 C 5.819381 3.386603 5.776331 4.225422 1.341505 22 C 1.715360 6.011351 10.129145 5.047297 5.831937 23 C 7.479873 3.588311 1.340300 4.991877 4.852748 24 C 3.981161 7.641587 11.096524 5.128520 6.699813 25 C 7.008822 4.997715 6.173716 4.080106 2.086708 26 C 4.698812 8.732250 12.401477 6.498340 7.842921 27 C 4.972712 8.057042 11.024514 4.851169 6.790358 28 C 6.074053 10.007196 13.503138 7.428238 8.887355 29 C 6.290186 9.421881 12.244968 6.033512 7.970647 30 C 6.756099 10.315553 13.431070 7.227447 8.943024 31 C 8.189833 11.714440 14.696184 8.466467 10.204790 32 H 2.789684 2.389153 6.068072 3.304280 4.041995 33 H 3.266763 3.868631 7.410906 2.536201 2.078908 34 H 3.216243 2.282650 6.429819 3.350071 2.061164 35 H 4.400218 4.970411 6.903071 2.508291 5.191454 36 H 4.818991 3.955315 5.429644 3.120092 5.134262 37 H 3.892280 4.677998 7.063514 3.836410 5.915745 38 H 5.159634 4.537157 6.320546 0.973345 2.547416 39 H 6.418488 4.489408 4.494728 2.348049 3.910377 40 H 6.953363 2.580278 2.608260 5.832338 4.986195 41 H 8.325477 5.190400 2.590180 4.773587 5.424601 42 H 5.676502 2.968538 5.834826 4.872780 2.128618 43 H 2.451555 6.818147 11.089309 6.079345 6.629583 44 H 7.964852 5.996802 6.591646 4.683345 3.127463 45 H 4.424595 8.705915 12.639161 6.988608 8.073305 46 H 4.904227 7.432640 10.097886 3.922124 6.117468 47 H 6.775172 10.869323 14.499750 8.468468 9.800850 48 H 7.116278 9.899303 12.363942 6.200965 8.285498 6 7 8 9 10 6 N 0.000000 7 N 5.224984 0.000000 8 N 7.049438 2.253818 0.000000 9 N 7.614704 10.958613 13.049661 0.000000 10 C 3.212576 2.969850 4.411991 10.373925 0.000000 11 C 2.488140 4.469083 5.834409 10.046540 1.555606 12 C 3.590302 2.427639 3.601579 10.458229 1.547731 13 C 4.647500 3.293959 4.151138 11.797121 1.531807 14 C 2.992204 5.402870 6.896122 10.062383 2.546736 15 C 1.296250 4.945953 6.476158 8.869242 2.534370 16 C 5.514567 4.082029 4.242681 12.910863 2.561653 17 C 5.449905 3.619666 4.526545 12.159522 2.551238 18 C 1.380634 6.098305 7.852380 6.862635 4.404738 19 C 6.839973 4.972299 4.702250 14.200804 3.854673 20 C 6.787153 4.588438 4.961101 13.509900 3.842370 21 C 6.100911 2.198880 1.322750 12.516154 3.526270 22 C 2.315746 6.492988 7.947542 7.761954 4.759932 23 C 7.360833 5.158041 5.022623 14.445469 4.320821 24 C 2.460526 6.874540 8.790783 5.387755 5.526437 25 C 6.532281 1.322002 1.355512 12.111013 4.072649 26 C 3.739676 8.073204 9.902246 4.831525 6.815210 27 C 2.841863 6.697331 8.794659 4.832419 5.588015 28 C 4.877852 8.965328 10.883052 3.509043 7.920920 29 C 4.226129 7.744582 9.882469 3.508927 6.889014 30 C 5.070859 8.817462 10.873136 2.596001 7.951712 31 C 6.474838 9.976903 12.058324 1.158026 9.281851 32 H 3.328664 4.933794 5.913538 10.941139 2.140850 33 H 3.034071 2.720988 4.204920 9.487084 2.159522 34 H 3.995601 3.302476 3.914494 11.065367 2.200635 35 H 2.751171 5.336667 7.093582 9.271135 2.809694 36 H 4.032150 5.491655 6.787440 11.024455 2.768975 37 H 3.215143 6.409001 7.848874 10.085170 3.494332 38 H 3.797991 2.055219 4.153044 9.740388 1.936705 39 H 5.212247 3.577159 4.908685 11.445432 2.724764 40 H 7.583057 5.775889 5.183844 15.051456 4.715244 41 H 7.523215 5.203237 5.606083 13.908879 4.717883 42 H 6.400280 3.226297 2.155066 13.071791 3.916656 43 H 3.358605 7.323443 8.674915 7.725098 5.770370 44 H 7.265641 2.101899 2.150931 12.360355 4.910782 45 H 4.092256 8.464907 10.136066 5.636005 7.100411 46 H 2.469422 5.931190 8.090595 5.651796 4.804355 47 H 5.842660 9.922713 11.778313 3.488628 8.902232 48 H 4.861481 7.892360 10.093215 3.487835 7.223277 11 12 13 14 15 11 C 0.000000 12 C 2.543296 0.000000 13 C 2.521161 2.530238 0.000000 14 C 1.530746 3.902120 3.060279 0.000000 15 C 1.507504 2.888924 3.861458 2.489764 0.000000 16 C 3.167526 3.064945 1.393608 3.842107 4.493882 17 C 3.548075 3.661192 1.395489 3.582887 4.888433 18 C 3.670895 4.423734 5.880103 4.269693 2.216341 19 C 4.441427 4.372787 2.449595 4.855438 5.829149 20 C 4.722593 4.816658 2.436770 4.642808 6.144544 21 C 4.797945 2.528011 3.431358 6.003184 5.393379 22 C 3.914136 4.505081 6.161791 4.777088 2.434761 23 C 5.056705 5.074530 2.789014 5.162574 6.512444 24 C 4.939833 5.570944 7.019223 5.311947 3.585227 25 C 5.598211 3.473740 4.010322 6.515824 6.179978 26 C 6.159092 6.716997 8.316828 6.568621 4.720210 27 C 5.224732 5.821855 7.023844 5.364330 4.127411 28 C 7.354107 7.856199 9.422026 7.642773 5.971330 29 C 6.588068 7.103513 8.298016 6.631228 5.513053 30 C 7.537107 8.023650 9.412894 7.668769 6.301239 31 C 8.921022 9.361538 10.721446 8.980756 7.721398 32 H 1.095023 2.807064 2.642996 2.159111 2.117234 33 H 2.859299 1.092739 3.455151 4.189118 2.642030 34 H 2.721593 1.089885 2.897877 4.203754 3.032299 35 H 2.160377 4.171542 3.510711 1.090479 2.737367 36 H 2.170088 4.239941 2.691551 1.092350 3.443493 37 H 2.162266 4.697354 4.010409 1.092021 2.722477 38 H 3.227427 2.449668 2.686262 3.765755 3.750142 39 H 3.734197 3.917448 2.133466 3.576060 4.907923 40 H 5.159746 5.044480 3.426075 5.647497 6.479692 41 H 5.603461 5.736120 3.423555 5.338862 6.998716 42 H 4.941959 2.860892 3.752324 6.230213 5.527900 43 H 4.948943 5.362750 7.158419 5.825884 3.494344 44 H 6.457698 4.456823 4.797489 7.242945 7.037735 45 H 6.334016 6.887849 8.583560 6.862520 4.839116 46 H 4.580119 5.211983 6.172277 4.622874 3.727376 47 H 8.291400 8.764678 10.410031 8.611481 6.866434 48 H 7.059789 7.540211 8.549126 6.971996 6.150885 16 17 18 19 20 16 C 0.000000 17 C 2.373259 0.000000 18 C 6.633903 6.767331 0.000000 19 C 1.383882 2.789543 7.991256 0.000000 20 C 2.756097 1.392094 8.106693 2.428023 0.000000 21 C 3.401640 4.186338 6.868552 4.129044 4.806198 22 C 6.651559 7.246765 1.368353 8.007110 8.520989 23 C 2.362401 2.386094 8.616869 1.386692 1.385397 24 C 7.910342 7.745544 1.475045 9.257659 9.116716 25 C 4.533443 4.154419 7.383792 5.130144 4.786766 26 C 9.125425 9.106442 2.508078 10.486906 10.473479 27 C 8.098286 7.515591 2.484262 9.394578 8.888026 28 C 10.321270 10.100721 3.778923 11.674196 11.479158 29 C 9.421720 8.687067 3.763687 10.699668 10.046823 30 C 10.453346 9.912969 4.266659 11.770228 11.285740 31 C 11.807317 11.138658 5.704618 13.108762 12.500075 32 H 2.765957 3.845639 4.315090 3.985600 4.810444 33 H 4.123108 4.471054 3.658342 5.449228 5.722702 34 H 2.942336 4.210606 4.678853 4.230344 5.210513 35 H 4.552737 3.774711 4.070752 5.569064 4.934102 36 H 3.383045 2.957833 5.335149 4.158061 3.802724 37 H 4.575560 4.588952 4.290203 5.533132 5.539990 38 H 3.962797 2.852308 4.917412 5.012864 4.166288 39 H 3.354955 1.083642 6.546944 3.873149 2.148435 40 H 2.153617 3.872172 8.656019 1.082674 3.413314 41 H 3.839133 2.167401 8.869511 3.400470 1.083201 42 H 3.335159 4.694624 7.093322 3.997514 5.206013 43 H 7.567022 8.281807 2.213593 8.914049 9.544441 44 H 5.407619 4.673662 8.124688 5.876657 5.189260 45 H 9.249057 9.498215 2.735434 10.613825 10.840074 46 H 7.329240 6.550216 2.673102 8.580676 7.911725 47 H 11.257489 11.134250 4.655288 12.619323 12.511350 48 H 9.760767 8.770834 4.633773 10.983078 10.095732 21 22 23 24 25 21 C 0.000000 22 C 6.836337 0.000000 23 C 4.757188 8.825605 0.000000 24 C 7.932714 2.536733 9.768092 0.000000 25 C 2.091398 7.701563 5.217953 8.161744 0.000000 26 C 9.017203 3.022913 11.071953 1.401329 9.327896 27 C 8.097263 3.766575 9.713572 1.400827 7.977995 28 C 10.093114 4.404667 12.174644 2.421930 10.201595 29 C 9.277869 4.947963 10.948370 2.421952 8.979159 30 C 10.210000 5.203153 12.118077 2.791754 10.042346 31 C 11.472185 6.616937 13.395102 4.229730 11.161093 32 H 4.769922 4.230708 4.837915 5.697203 5.924798 33 H 3.245905 3.816488 6.102227 4.690435 3.888605 34 H 2.642890 4.442920 5.188750 5.969769 4.134634 35 H 6.321215 4.869478 5.695355 4.862488 6.510563 36 H 5.985062 5.798564 4.303342 6.374845 6.461506 37 H 6.875385 4.678209 5.930985 5.330835 7.535706 38 H 3.771169 5.621921 5.057605 5.622131 3.251410 39 H 4.681811 7.216832 3.372358 7.353932 4.239613 40 H 4.580790 8.523758 2.163001 9.986310 5.828384 41 H 5.643312 9.388469 2.141464 9.781098 5.301528 42 H 1.081183 6.860079 4.882973 8.271615 3.152319 43 H 7.555864 1.079913 9.796138 2.941674 8.487401 44 H 3.135717 8.551172 5.751251 8.774099 1.080495 45 H 9.162611 2.727458 11.317104 2.161926 9.695269 46 H 7.451139 4.030584 8.802527 2.146595 7.215370 47 H 10.968061 5.068675 13.169409 3.406321 11.138882 48 H 9.606463 5.890168 11.100082 3.406658 9.082540 26 27 28 29 30 26 C 0.000000 27 C 2.416537 0.000000 28 C 1.385776 2.791367 0.000000 29 C 2.790881 1.386791 2.428514 0.000000 30 C 2.407473 2.407745 1.400196 1.399168 0.000000 31 C 3.721638 3.722397 2.455572 2.455275 1.437975 32 H 6.805575 6.152222 8.075670 7.531215 8.391604 33 H 5.791520 4.968048 6.890468 6.212322 7.070308 34 H 7.001188 6.436513 8.233285 7.757737 8.565556 35 H 6.182504 4.661634 7.122852 5.844845 6.977067 36 H 7.650355 6.348796 8.707844 7.584162 8.677932 37 H 6.460999 5.534961 7.554628 6.775572 7.690593 38 H 6.961459 5.265145 7.823866 6.354929 7.559085 39 H 8.744807 6.944875 9.631156 8.024420 9.310379 40 H 11.157350 10.229947 12.393009 11.561869 12.577314 41 H 11.162361 9.422075 12.094363 10.501847 11.793425 42 H 9.286287 8.597667 10.441860 9.832987 10.689151 43 H 2.916559 4.303970 4.247181 5.302215 5.277033 44 H 9.946978 8.446320 10.719855 9.338489 10.440625 45 H 1.084518 3.403995 2.134027 3.875272 3.386178 46 H 3.394409 1.083557 3.874843 2.148578 3.394453 47 H 2.149259 3.875433 1.084100 3.409190 2.156827 48 H 3.875055 2.150610 3.409079 1.084202 2.155391 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395839 3.329877 0.000000 34 H 9.944193 2.562716 1.782584 0.000000 35 H 8.225653 3.061663 4.268069 4.699104 0.000000 36 H 9.962440 2.502704 4.747503 4.522481 1.777527 37 H 9.003197 2.488307 4.908808 4.831649 1.774762 38 H 8.739438 4.038680 2.567109 3.506869 3.449842 39 H 10.467355 4.299771 4.513674 4.671033 3.443954 40 H 13.942338 4.520721 6.127612 4.696719 6.455452 41 H 12.943658 5.784502 6.577368 6.218010 5.485105 42 H 11.998055 4.678559 3.636712 2.534828 6.707097 43 H 6.619140 5.166900 4.631421 5.204709 5.932092 44 H 11.471231 6.864896 4.778191 5.186418 7.124545 45 H 4.587416 6.825931 5.997034 7.005858 6.637741 46 H 4.600940 5.591967 4.463441 5.936023 3.821585 47 H 2.674164 8.951181 7.785740 9.073775 8.137464 48 H 2.673167 8.067590 6.697412 8.297314 6.073492 36 37 38 39 40 36 H 0.000000 37 H 1.774017 0.000000 38 H 3.962918 4.800735 0.000000 39 H 3.093226 4.631078 2.390928 0.000000 40 H 4.977837 6.202485 5.988526 4.955758 0.000000 41 H 4.459372 6.229171 4.725746 2.501988 4.297528 42 H 6.206060 6.991799 4.582382 5.347315 4.212040 43 H 6.842927 5.655481 6.600155 8.271778 9.364534 44 H 7.148087 8.296756 3.768504 4.600570 6.603516 45 H 7.950018 6.660328 7.482074 9.248724 11.196458 46 H 5.532748 4.945930 4.343046 5.922730 9.467669 47 H 9.688089 8.459987 8.858434 10.690862 13.301030 48 H 7.839712 7.199575 6.446909 8.002927 11.901830 41 42 43 44 45 41 H 0.000000 42 H 6.129236 0.000000 43 H 10.430807 7.511061 0.000000 44 H 5.504402 4.168725 9.340322 0.000000 45 H 11.600520 9.309883 2.267985 10.393665 0.000000 46 H 8.400049 8.018974 4.773456 7.652077 4.295263 47 H 13.147561 11.270001 4.703461 11.667647 2.461474 48 H 10.446214 10.252178 6.322013 9.327282 4.959413 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484844 4.301735 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894009 0.0617515 0.0598297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7577475287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000011 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2142 1067. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192671 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004200 -0.000003752 -0.000010016 2 9 0.000003519 -0.000001338 -0.000002443 3 9 -0.000005486 -0.000000278 -0.000000753 4 8 -0.000001591 0.000000013 -0.000008050 5 7 -0.000002879 0.000002494 0.000006777 6 7 0.000002401 -0.000001898 0.000004303 7 7 0.000004183 -0.000005369 -0.000000352 8 7 -0.000000233 0.000004033 0.000004483 9 7 -0.000005011 -0.000006719 0.000000530 10 6 0.000006684 -0.000003271 0.000005070 11 6 -0.000000158 0.000009452 0.000000709 12 6 0.000001263 -0.000001373 -0.000001296 13 6 -0.000006592 -0.000000405 -0.000004259 14 6 0.000000063 -0.000002622 -0.000003327 15 6 0.000005065 0.000000679 0.000002455 16 6 0.000004305 -0.000000384 0.000008224 17 6 0.000001822 0.000002122 0.000001576 18 6 -0.000006145 0.000001171 -0.000005110 19 6 -0.000004791 -0.000000415 -0.000006390 20 6 -0.000005887 0.000000645 -0.000001221 21 6 0.000005507 -0.000004610 -0.000006866 22 6 0.000004091 -0.000005196 0.000002130 23 6 0.000009172 0.000003994 0.000003866 24 6 0.000001453 -0.000001054 -0.000001209 25 6 -0.000006171 -0.000003038 0.000016900 26 6 0.000004793 0.000002490 -0.000004672 27 6 -0.000000371 0.000002737 -0.000004793 28 6 -0.000008172 -0.000003775 0.000000582 29 6 0.000000848 -0.000000414 0.000002633 30 6 0.000001017 -0.000004521 -0.000004271 31 6 0.000003787 0.000019684 -0.000002862 32 1 -0.000000917 -0.000003460 0.000001095 33 1 -0.000000187 -0.000001749 0.000003007 34 1 -0.000002721 -0.000004587 0.000002059 35 1 -0.000000219 0.000002383 -0.000002200 36 1 -0.000000747 0.000001667 -0.000003296 37 1 -0.000000594 0.000000687 -0.000005022 38 1 0.000002148 0.000003603 0.000003252 39 1 -0.000000282 0.000003211 0.000002010 40 1 0.000002097 -0.000001904 0.000001987 41 1 -0.000000056 0.000003923 0.000000817 42 1 -0.000002500 -0.000001692 0.000002639 43 1 0.000001820 -0.000003736 -0.000002200 44 1 -0.000001529 0.000001051 0.000007291 45 1 0.000000983 -0.000002896 0.000000186 46 1 0.000000909 0.000002284 -0.000001492 47 1 0.000001093 -0.000001576 -0.000000303 48 1 -0.000001581 0.000003708 -0.000002179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019684 RMS 0.000004233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013901 RMS 0.000002464 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= -3.16D-09 DEPred=-6.00D-09 R= 5.27D-01 Trust test= 5.27D-01 RLast= 1.41D-03 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00358 0.00470 0.00564 0.00742 Eigenvalues --- 0.00922 0.01012 0.01324 0.01374 0.01520 Eigenvalues --- 0.01703 0.01755 0.01794 0.02026 0.02085 Eigenvalues --- 0.02098 0.02148 0.02152 0.02172 0.02182 Eigenvalues --- 0.02184 0.02197 0.02200 0.02209 0.02213 Eigenvalues --- 0.02236 0.02252 0.02272 0.02279 0.02290 Eigenvalues --- 0.02408 0.02468 0.02498 0.02566 0.02789 Eigenvalues --- 0.03461 0.04065 0.04890 0.05100 0.05468 Eigenvalues --- 0.05647 0.05714 0.05822 0.06259 0.06949 Eigenvalues --- 0.07357 0.07860 0.08464 0.09243 0.12467 Eigenvalues --- 0.14750 0.15780 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16023 0.16048 0.16117 0.16394 0.17044 Eigenvalues --- 0.17333 0.19284 0.20293 0.21982 0.22330 Eigenvalues --- 0.22688 0.23211 0.23472 0.23976 0.24098 Eigenvalues --- 0.24245 0.24465 0.24736 0.24912 0.25000 Eigenvalues --- 0.25049 0.25207 0.25765 0.26023 0.26912 Eigenvalues --- 0.28141 0.29235 0.29334 0.30169 0.30983 Eigenvalues --- 0.31597 0.32898 0.33810 0.34054 0.34487 Eigenvalues --- 0.34563 0.34591 0.34754 0.34884 0.35237 Eigenvalues --- 0.35442 0.35479 0.35512 0.35545 0.35614 Eigenvalues --- 0.35691 0.35869 0.35906 0.36121 0.36393 Eigenvalues --- 0.37575 0.39308 0.39818 0.41889 0.42594 Eigenvalues --- 0.43017 0.43693 0.45139 0.45849 0.46670 Eigenvalues --- 0.46702 0.46914 0.47214 0.47529 0.47597 Eigenvalues --- 0.48035 0.49229 0.49269 0.51042 0.52751 Eigenvalues --- 0.53088 0.53900 0.56038 0.56683 0.61264 Eigenvalues --- 0.63591 0.65705 1.30305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.99868372D-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: 1.29342 -0.29342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016126 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 3.29699 -0.00001 0.00001 -0.00000 0.00001 3.29699 R2 3.24156 0.00000 -0.00000 0.00000 -0.00000 3.24156 R3 2.55400 -0.00000 0.00000 -0.00000 0.00000 2.55400 R4 2.53280 0.00001 -0.00000 0.00001 0.00000 2.53280 R5 2.65946 0.00001 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54930 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74169 R9 2.53508 -0.00000 0.00000 -0.00000 -0.00000 2.53508 R10 2.44956 -0.00000 -0.00000 -0.00000 -0.00001 2.44955 R11 2.60902 -0.00001 0.00001 -0.00000 0.00001 2.60903 R12 2.49822 0.00001 -0.00000 0.00000 -0.00000 2.49822 R13 2.49963 -0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56155 -0.00001 0.00000 -0.00000 0.00000 2.56155 R15 2.18835 -0.00001 0.00000 -0.00000 -0.00000 2.18835 R16 2.93967 -0.00000 0.00000 -0.00001 -0.00000 2.93967 R17 2.92479 -0.00000 -0.00000 -0.00001 -0.00001 2.92478 R18 2.89470 0.00000 -0.00000 0.00000 -0.00000 2.89469 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84877 0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06929 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05958 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00001 -0.00001 2.63353 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06071 0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06362 -0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00001 2.61516 R30 2.63068 0.00000 -0.00000 0.00000 -0.00000 2.63067 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58581 0.00000 -0.00000 0.00000 -0.00000 2.58581 R33 2.78743 0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62047 -0.00000 -0.00000 -0.00000 -0.00001 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61803 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61874 -0.00001 0.00000 -0.00000 -0.00000 2.61873 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04763 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64599 0.00000 -0.00000 0.00000 -0.00000 2.64599 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56105 0.00000 -0.00000 0.00000 -0.00000 1.56105 A2 1.87586 0.00000 -0.00000 0.00001 0.00001 1.87587 A3 2.09776 0.00000 -0.00000 -0.00000 -0.00001 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 0.00000 1.91329 A5 2.26363 -0.00000 0.00001 0.00000 0.00001 2.26364 A6 1.95023 0.00000 0.00000 0.00000 0.00001 1.95024 A7 1.79320 -0.00001 0.00000 -0.00001 -0.00001 1.79319 A8 1.79202 -0.00000 0.00000 -0.00001 -0.00001 1.79201 A9 1.87169 -0.00000 -0.00000 0.00001 0.00001 1.87170 A10 1.90133 0.00000 -0.00000 0.00003 0.00002 1.90136 A11 1.92937 0.00000 0.00000 0.00001 0.00001 1.92938 A12 1.92120 -0.00000 -0.00000 -0.00001 -0.00001 1.92119 A13 1.91093 0.00000 -0.00000 -0.00000 -0.00001 1.91092 A14 1.92851 -0.00001 0.00001 -0.00003 -0.00002 1.92848 A15 1.94093 -0.00000 0.00000 -0.00001 -0.00000 1.94092 A16 1.94870 0.00000 -0.00000 0.00001 0.00001 1.94871 A17 1.85775 0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92094 0.00000 0.00000 0.00001 0.00001 1.92095 A19 1.91128 0.00000 0.00000 -0.00001 -0.00001 1.91127 A20 1.88203 -0.00000 0.00000 -0.00001 -0.00001 1.88203 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00001 0.00001 1.89927 A23 1.87777 -0.00000 -0.00000 -0.00001 -0.00001 1.87776 A24 1.89390 0.00000 -0.00000 0.00002 0.00002 1.89392 A25 1.95338 -0.00000 0.00000 -0.00002 -0.00002 1.95337 A26 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13235 -0.00001 0.00001 -0.00001 -0.00001 2.13234 A28 2.11542 0.00001 -0.00000 0.00001 0.00001 2.11543 A29 2.03541 0.00000 -0.00000 0.00000 0.00000 2.03542 A30 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91766 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91867 0.00000 -0.00000 0.00001 0.00001 1.91867 A33 1.90312 0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 0.00000 -0.00000 1.89918 A35 1.89562 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11390 -0.00000 -0.00000 -0.00001 -0.00001 2.11388 A38 2.18052 0.00000 0.00000 0.00001 0.00002 2.18054 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04866 0.00001 -0.00000 0.00000 0.00000 2.04866 A41 2.15994 -0.00000 0.00000 -0.00000 0.00000 2.15994 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06328 -0.00000 0.00000 -0.00000 0.00000 2.06329 A44 2.09250 0.00000 -0.00000 0.00000 -0.00000 2.09250 A45 2.00343 0.00000 -0.00001 -0.00000 -0.00001 2.00342 A46 2.07628 -0.00000 -0.00000 -0.00000 -0.00000 2.07628 A47 2.20344 -0.00000 0.00001 0.00000 0.00001 2.20346 A48 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11473 -0.00000 0.00000 -0.00001 -0.00001 2.11472 A50 2.12628 0.00000 -0.00000 0.00001 0.00001 2.12629 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12471 0.00000 0.00000 -0.00000 0.00000 2.12471 A53 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A54 1.92511 0.00001 -0.00000 0.00001 0.00001 1.92511 A55 2.13959 0.00000 -0.00000 0.00000 -0.00000 2.13958 A56 2.21847 -0.00001 0.00001 -0.00001 -0.00000 2.21846 A57 1.92128 -0.00000 0.00001 -0.00000 0.00001 1.92128 A58 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06668 -0.00000 0.00000 -0.00000 0.00000 2.06668 A61 2.08199 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13452 0.00000 -0.00000 0.00000 0.00000 2.13452 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08525 0.00000 -0.00000 0.00001 0.00001 2.08526 A65 2.07992 -0.00000 -0.00000 -0.00000 -0.00001 2.07992 A66 2.00096 0.00001 -0.00000 0.00001 0.00001 2.00097 A67 2.12474 -0.00000 0.00000 -0.00000 0.00000 2.12474 A68 2.15747 -0.00000 -0.00000 -0.00001 -0.00001 2.15746 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09982 0.00000 0.00000 0.00000 0.00001 2.09983 A71 2.07705 -0.00000 -0.00000 -0.00000 -0.00001 2.07704 A72 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10564 A73 2.07683 0.00000 -0.00000 0.00001 0.00000 2.07683 A74 2.10072 -0.00000 0.00000 -0.00001 -0.00001 2.10072 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10262 -0.00000 -0.00000 -0.00001 -0.00001 2.10261 A77 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09369 A78 2.08727 0.00000 -0.00000 0.00000 -0.00000 2.08727 A79 2.10320 -0.00000 0.00000 -0.00000 -0.00000 2.10320 A80 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A81 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09180 -0.00000 0.00000 -0.00000 0.00000 2.09180 A84 3.14168 -0.00000 -0.00000 -0.00001 -0.00002 3.14167 A85 3.14139 0.00001 -0.00013 0.00036 0.00024 3.14163 D1 0.00622 0.00000 0.00000 0.00000 0.00001 0.00623 D2 -3.13807 -0.00000 0.00001 -0.00002 -0.00001 -3.13808 D3 -0.00617 0.00000 -0.00000 0.00001 0.00000 -0.00617 D4 3.12647 0.00000 0.00002 0.00001 0.00003 3.12650 D5 -2.89959 0.00000 -0.00002 0.00013 0.00011 -2.89948 D6 -0.82076 0.00000 -0.00002 0.00014 0.00012 -0.82064 D7 1.30147 0.00000 -0.00001 0.00012 0.00011 1.30158 D8 3.02892 0.00000 0.00004 0.00006 0.00010 3.02902 D9 0.01405 0.00000 -0.00001 0.00007 0.00006 0.01411 D10 -1.01985 -0.00000 0.00002 -0.00005 -0.00003 -1.01988 D11 1.05729 0.00000 0.00002 -0.00002 0.00000 1.05729 D12 3.12676 0.00000 0.00002 -0.00002 0.00000 3.12676 D13 1.96640 -0.00000 0.00008 -0.00006 0.00002 1.96642 D14 -2.23964 -0.00000 0.00008 -0.00003 0.00005 -2.23959 D15 -0.17018 0.00000 0.00007 -0.00003 0.00005 -0.17013 D16 -0.01987 -0.00000 0.00001 -0.00008 -0.00007 -0.01994 D17 3.12879 -0.00000 -0.00000 -0.00003 -0.00003 3.12875 D18 -3.01901 -0.00000 -0.00004 -0.00007 -0.00011 -3.01912 D19 0.12965 -0.00000 -0.00005 -0.00002 -0.00008 0.12958 D20 -0.00436 -0.00000 -0.00000 -0.00001 -0.00002 -0.00437 D21 3.14006 0.00000 -0.00000 0.00001 0.00000 3.14006 D22 -0.00061 0.00000 -0.00000 0.00002 0.00002 -0.00059 D23 -3.13480 0.00000 -0.00001 -0.00000 -0.00001 -3.13481 D24 -0.00409 -0.00000 0.00000 -0.00004 -0.00003 -0.00412 D25 3.13227 -0.00000 0.00001 -0.00002 -0.00001 3.13225 D26 0.01603 0.00000 -0.00001 0.00005 0.00004 0.01607 D27 -3.13303 0.00000 0.00000 0.00000 0.00001 -3.13303 D28 -0.00732 -0.00000 0.00000 -0.00001 -0.00000 -0.00732 D29 3.13962 -0.00000 -0.00000 -0.00002 -0.00002 3.13960 D30 -0.92783 0.00000 -0.00001 -0.00001 -0.00001 -0.92785 D31 1.22523 0.00000 -0.00001 0.00001 0.00000 1.22523 D32 -3.00839 0.00000 -0.00001 0.00001 -0.00000 -3.00840 D33 -2.99384 -0.00000 -0.00000 -0.00004 -0.00004 -2.99388 D34 -0.84077 -0.00000 -0.00000 -0.00003 -0.00003 -0.84080 D35 1.20879 -0.00000 -0.00000 -0.00003 -0.00003 1.20875 D36 1.16610 0.00000 -0.00000 0.00000 -0.00000 1.16610 D37 -2.96402 0.00000 -0.00001 0.00002 0.00001 -2.96401 D38 -0.91446 0.00000 -0.00001 0.00002 0.00001 -0.91445 D39 1.29085 0.00000 0.00001 -0.00003 -0.00002 1.29083 D40 -0.78955 -0.00000 0.00001 -0.00005 -0.00004 -0.78959 D41 -2.90074 -0.00000 0.00001 -0.00006 -0.00005 -2.90079 D42 -2.94465 0.00000 0.00000 -0.00000 -0.00000 -2.94466 D43 1.25813 0.00000 0.00000 -0.00002 -0.00002 1.25811 D44 -0.85306 0.00000 0.00000 -0.00003 -0.00003 -0.85309 D45 -0.83190 0.00000 -0.00000 -0.00004 -0.00004 -0.83194 D46 -2.91230 -0.00000 -0.00000 -0.00005 -0.00006 -2.91236 D47 1.25969 -0.00000 0.00000 -0.00006 -0.00006 1.25963 D48 -3.04214 -0.00000 0.00001 -0.00004 -0.00004 -3.04217 D49 0.10089 -0.00000 0.00001 -0.00006 -0.00005 0.10084 D50 1.18281 -0.00000 0.00001 -0.00006 -0.00005 1.18276 D51 -1.95735 -0.00000 0.00002 -0.00008 -0.00006 -1.95741 D52 -0.93604 0.00000 0.00001 -0.00002 -0.00001 -0.93605 D53 2.20700 0.00000 0.00002 -0.00005 -0.00003 2.20697 D54 1.10622 0.00000 -0.00002 0.00004 0.00002 1.10624 D55 -0.99489 0.00000 -0.00002 0.00004 0.00002 -0.99487 D56 -3.08733 0.00000 -0.00002 0.00004 0.00002 -3.08731 D57 -1.06263 -0.00000 -0.00002 0.00002 0.00000 -1.06263 D58 3.11944 -0.00000 -0.00002 0.00003 0.00001 3.11945 D59 1.02700 -0.00000 -0.00002 0.00003 0.00001 1.02701 D60 -3.12868 0.00000 -0.00002 0.00003 0.00001 -3.12867 D61 1.05340 0.00000 -0.00002 0.00004 0.00001 1.05341 D62 -1.03905 0.00000 -0.00002 0.00004 0.00001 -1.03903 D63 1.86180 0.00000 -0.00002 0.00006 0.00004 1.86183 D64 -1.28281 0.00000 -0.00002 0.00003 0.00001 -1.28280 D65 -2.25703 0.00000 -0.00002 0.00006 0.00004 -2.25699 D66 0.88155 -0.00000 -0.00002 0.00004 0.00002 0.88157 D67 -0.17307 0.00000 -0.00002 0.00005 0.00003 -0.17304 D68 2.96550 -0.00000 -0.00002 0.00003 0.00001 2.96552 D69 0.00771 -0.00000 0.00000 -0.00002 -0.00002 0.00770 D70 3.14058 -0.00000 0.00000 -0.00001 -0.00001 3.14057 D71 -3.13526 0.00000 -0.00000 0.00000 -0.00000 -3.13526 D72 -0.00239 0.00000 -0.00001 0.00001 0.00000 -0.00238 D73 3.14031 0.00000 -0.00000 0.00001 0.00001 3.14032 D74 0.00754 0.00000 -0.00000 0.00001 0.00001 0.00755 D75 0.00008 -0.00000 0.00000 -0.00001 -0.00000 0.00007 D76 -3.13269 -0.00000 0.00000 -0.00001 -0.00001 -3.13270 D77 3.13602 -0.00000 0.00000 -0.00000 0.00000 3.13602 D78 -0.00392 -0.00000 0.00000 -0.00000 0.00000 -0.00392 D79 0.00303 -0.00000 0.00000 -0.00001 -0.00000 0.00302 D80 -3.13691 -0.00000 0.00000 -0.00001 -0.00000 -3.13692 D81 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D82 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D83 3.13403 0.00000 -0.00000 0.00001 0.00001 3.13404 D84 -0.00708 0.00000 -0.00000 0.00000 0.00000 -0.00708 D85 0.00524 -0.00000 0.00000 -0.00002 -0.00001 0.00523 D86 -3.12646 -0.00000 -0.00002 -0.00002 -0.00004 -3.12650 D87 3.13880 0.00000 0.00001 0.00001 0.00002 3.13882 D88 0.00710 0.00000 -0.00001 0.00001 -0.00000 0.00709 D89 -2.95574 -0.00000 -0.00017 -0.00009 -0.00026 -2.95600 D90 0.18594 -0.00000 -0.00017 -0.00010 -0.00026 0.18568 D91 0.19419 -0.00000 -0.00018 -0.00012 -0.00030 0.19389 D92 -2.94731 -0.00000 -0.00017 -0.00012 -0.00030 -2.94761 D93 3.14102 -0.00000 0.00000 -0.00001 -0.00000 3.14101 D94 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00224 -0.00000 0.00000 -0.00001 -0.00000 -0.00224 D96 3.13854 0.00000 0.00000 0.00001 0.00001 3.13855 D97 3.14004 0.00000 -0.00000 0.00001 0.00000 3.14005 D98 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00202 0.00000 -0.00000 0.00001 0.00001 -0.00202 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13338 -0.00000 -0.00000 -0.00001 -0.00001 -3.13339 D102 0.02133 -0.00000 -0.00002 -0.00001 -0.00003 0.02130 D103 0.00813 -0.00000 -0.00001 -0.00000 -0.00001 0.00812 D104 -3.12035 -0.00000 -0.00002 -0.00001 -0.00003 -3.12038 D105 3.13509 0.00000 0.00000 0.00001 0.00001 3.13510 D106 -0.00365 0.00000 0.00000 0.00000 0.00001 -0.00365 D107 -0.00642 0.00000 0.00001 0.00000 0.00001 -0.00641 D108 3.13802 -0.00000 0.00001 0.00000 0.00001 3.13803 D109 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00445 D110 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D111 3.12419 0.00000 0.00002 0.00001 0.00003 3.12422 D112 -0.01078 -0.00000 0.00001 0.00000 0.00001 -0.01077 D113 0.00109 -0.00000 0.00000 -0.00001 -0.00001 0.00108 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13881 D115 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00099 -0.00000 0.00000 -0.00001 -0.00001 -0.00100 D118 -3.13941 -0.00000 0.00000 -0.00002 -0.00002 -3.13943 D119 3.13401 -0.00000 0.00001 0.00000 0.00001 3.13402 D120 -0.00441 -0.00000 0.00001 -0.00001 -0.00000 -0.00441 D121 0.00267 0.00000 -0.00001 0.00001 0.00000 0.00267 D122 3.14109 0.00000 -0.00000 0.00002 0.00002 3.14110 D123 -3.14061 0.00000 -0.00000 0.00000 -0.00000 -3.14061 D124 -0.00219 0.00000 -0.00000 0.00001 0.00001 -0.00218 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000999 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-4.382384D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757160 -1.551248 2.613115 2 9 0 -3.555266 -0.922534 1.741002 3 9 0 -6.939094 -0.986588 -1.490044 4 8 0 -0.783578 0.305933 -1.222653 5 7 0 -2.202789 2.004585 0.783911 6 7 0 1.568939 -1.037443 0.238848 7 7 0 -1.994087 2.742246 -0.326128 8 7 0 -3.828429 3.466615 0.764839 9 7 0 8.696005 0.781858 -1.730612 10 6 0 -1.506519 -0.179857 -0.117247 11 6 0 -0.867711 -1.538376 0.290496 12 6 0 -1.386850 0.833930 1.046097 13 6 0 -2.976290 -0.397638 -0.489772 14 6 0 -0.783191 -2.491338 -0.904454 15 6 0 0.498408 -1.350153 0.899475 16 6 0 -3.934600 -0.763438 0.453605 17 6 0 -3.420497 -0.238689 -1.803093 18 6 0 2.668679 -0.932963 1.066986 19 6 0 -5.270131 -0.967409 0.153786 20 6 0 -4.752357 -0.434404 -2.157731 21 6 0 -3.305275 2.438937 1.412796 22 6 0 2.415570 -1.173988 2.389949 23 6 0 -5.652141 -0.795480 -1.168112 24 6 0 3.973412 -0.574187 0.479867 25 6 0 -2.992689 3.607915 -0.292982 26 6 0 5.157765 -0.667371 1.223065 27 6 0 4.033419 -0.130745 -0.847565 28 6 0 6.374910 -0.317437 0.660502 29 6 0 5.246141 0.220194 -1.421444 30 6 0 6.420263 0.128547 -0.665993 31 6 0 7.680862 0.490434 -1.255661 32 1 0 -1.519944 -1.969926 1.056940 33 1 0 -0.342368 1.143877 1.130177 34 1 0 -1.717423 0.407459 1.993037 35 1 0 -0.124343 -2.073212 -1.666184 36 1 0 -1.773046 -2.650858 -1.338012 37 1 0 -0.383547 -3.455747 -0.583969 38 1 0 -1.025838 1.241015 -1.342367 39 1 0 -2.695202 0.037309 -2.559434 40 1 0 -5.980367 -1.247033 0.921613 41 1 0 -5.094144 -0.312025 -3.178284 42 1 0 -3.673049 1.986047 2.323065 43 1 0 3.094777 -1.143374 3.228969 44 1 0 -3.114467 4.364610 -1.054593 45 1 0 5.135224 -1.027107 2.245935 46 1 0 3.116307 -0.062963 -1.420633 47 1 0 7.289349 -0.392736 1.237915 48 1 0 5.289642 0.565569 -2.448243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444421 0.000000 3 F 8.739970 4.679108 0.000000 4 O 4.531679 4.239651 6.295434 0.000000 5 N 4.975061 3.363516 6.045706 2.987621 0.000000 6 N 2.561275 5.341081 8.682066 3.078145 4.876162 7 N 5.885797 4.487864 6.301745 2.864387 1.349032 8 N 7.044338 4.504680 5.881475 4.817796 2.186459 9 N 9.345406 12.847206 15.736632 9.505105 11.251738 10 C 3.802609 2.863917 5.661117 1.407323 2.463466 11 C 2.834595 3.115475 6.351101 2.387085 3.818175 12 C 3.569509 2.875776 6.369749 2.406230 1.450838 13 C 4.989727 2.363701 4.129312 2.416633 2.826879 14 C 3.953448 4.140530 6.364143 2.815311 5.007909 15 C 1.744694 4.162127 7.820384 2.981532 4.308606 16 C 5.224628 1.351517 3.585324 3.725901 3.281801 17 C 6.219206 3.611983 3.610800 2.754427 3.634237 18 C 2.535093 6.260344 9.942363 4.323817 5.695658 19 C 6.535856 2.337099 2.342643 4.862628 4.317220 20 C 7.373133 4.107483 2.352133 4.144114 4.593715 21 C 5.819426 3.386695 5.776273 4.225430 1.341504 22 C 1.715358 6.011260 10.129126 5.047336 5.831974 23 C 7.479839 3.588310 1.340303 4.991892 4.852708 24 C 3.981165 7.641518 11.096549 5.128561 6.699848 25 C 7.008832 4.997855 6.173858 4.080141 2.086698 26 C 4.698809 8.732141 12.401486 6.498339 7.842829 27 C 4.972727 8.057031 11.024576 4.851271 6.790555 28 C 6.074052 10.007098 13.503159 7.428244 8.887291 29 C 6.290201 9.421871 12.245038 6.033604 7.970834 30 C 6.756109 10.315502 13.431121 7.227494 8.943085 31 C 8.189844 11.714395 14.696246 8.466515 10.204855 32 H 2.789655 2.389039 6.068053 3.304287 4.041975 33 H 3.266767 3.868575 7.410885 2.536262 2.078914 34 H 3.216301 2.282557 6.429701 3.350081 2.061159 35 H 4.400216 4.970334 6.903087 2.508314 5.191467 36 H 4.818972 3.955217 5.429637 3.120091 5.134236 37 H 3.892259 4.677870 7.063492 3.836427 5.915738 38 H 5.159618 4.537192 6.320650 0.973345 2.547412 39 H 6.418534 4.489405 4.494728 2.348074 3.910319 40 H 6.953272 2.580274 2.608271 5.832341 4.986188 41 H 8.325487 5.190399 2.590179 4.773610 5.424537 42 H 5.676560 2.968588 5.834673 4.872776 2.128615 43 H 2.451549 6.818056 11.089284 6.079397 6.629643 44 H 7.964857 5.996962 6.591867 4.683391 3.127454 45 H 4.424589 8.705774 12.639158 6.988584 8.073110 46 H 4.904252 7.432677 10.097969 3.922293 6.117806 47 H 6.775162 10.869198 14.499758 8.468452 9.800712 48 H 7.116296 9.899325 12.364033 6.201087 8.285778 6 7 8 9 10 6 N 0.000000 7 N 5.224979 0.000000 8 N 7.049453 2.253826 0.000000 9 N 7.614703 10.958731 13.049776 0.000000 10 C 3.212585 2.969856 4.412041 10.373975 0.000000 11 C 2.488145 4.469080 5.834449 10.046543 1.555604 12 C 3.590317 2.427635 3.601590 10.458336 1.547725 13 C 4.647510 3.293991 4.151222 11.797177 1.531806 14 C 2.992235 5.402882 6.896174 10.062381 2.546732 15 C 1.296245 4.945945 6.476180 8.869240 2.534374 16 C 5.514539 4.082082 4.242816 12.910884 2.561643 17 C 5.449955 3.619675 4.526584 12.159622 2.551244 18 C 1.380637 6.098305 7.852388 6.862640 4.404755 19 C 6.839958 4.972356 4.702389 14.200840 3.854669 20 C 6.787196 4.588456 4.961150 13.510003 3.842373 21 C 6.100929 2.198878 1.322747 12.516295 3.526278 22 C 2.315743 6.493000 7.947560 7.761973 4.759949 23 C 7.360847 5.158081 5.022716 14.445542 4.320820 24 C 2.460525 6.874548 8.790792 5.387761 5.526454 25 C 6.532277 1.322001 1.355512 12.111109 4.072690 26 C 3.739694 8.073072 9.902096 4.831523 6.815189 27 C 2.841840 6.697522 8.794856 4.832425 5.588085 28 C 4.877864 8.965223 10.882926 3.509040 7.920906 29 C 4.226113 7.744764 9.882657 3.508934 6.889078 30 C 5.070859 8.817496 10.873163 2.596003 7.951737 31 C 6.474841 9.976940 12.058353 1.158025 9.281878 32 H 3.328663 4.933788 5.913579 10.941132 2.140851 33 H 3.034093 2.720990 4.204903 9.487221 2.159534 34 H 3.995635 3.302469 3.914493 11.065497 2.200618 35 H 2.751212 5.336697 7.093646 9.271144 2.809699 36 H 4.032178 5.491661 6.787493 11.024460 2.768962 37 H 3.215186 6.409012 7.848923 10.085155 3.494331 38 H 3.797957 2.055223 4.153086 9.740421 1.936711 39 H 5.212329 3.577136 4.908680 11.445563 2.724776 40 H 7.583015 5.775953 5.184003 15.051465 4.715231 41 H 7.523277 5.203241 5.606102 13.909010 4.717888 42 H 6.400304 3.226294 2.155062 13.071950 3.916646 43 H 3.358605 7.323476 8.674948 7.725135 5.770395 44 H 7.265635 2.101898 2.150923 12.360435 4.910835 45 H 4.092297 8.464669 10.135791 5.635995 7.100367 46 H 2.469379 5.931549 8.090956 5.651800 4.804477 47 H 5.842677 9.922527 11.778089 3.488625 8.902195 48 H 4.861454 7.892656 10.093522 3.487848 7.223366 11 12 13 14 15 11 C 0.000000 12 C 2.543280 0.000000 13 C 2.521152 2.530212 0.000000 14 C 1.530747 3.902109 3.060265 0.000000 15 C 1.507503 2.888929 3.861453 2.489771 0.000000 16 C 3.167482 3.064908 1.393603 3.842049 4.493840 17 C 3.548101 3.661163 1.395491 3.582926 4.888460 18 C 3.670902 4.423761 5.880115 4.269721 2.216345 19 C 4.441396 4.372746 2.449594 4.855395 5.829116 20 C 4.722610 4.816619 2.436771 4.642839 6.144562 21 C 4.797947 2.528017 3.431349 6.003180 5.393395 22 C 3.914130 4.505116 6.161791 4.777089 2.434760 23 C 5.056698 5.074485 2.789014 5.162569 6.512436 24 C 4.939837 5.570980 7.019240 5.311976 3.585226 25 C 5.598240 3.473737 4.010418 6.515878 6.179980 26 C 6.159115 6.716935 8.316816 6.568726 4.720224 27 C 5.224718 5.822015 7.023907 5.364268 4.127397 28 C 7.354125 7.856160 9.422022 7.642862 5.971338 29 C 6.588057 7.103661 8.298078 6.631178 5.513041 30 C 7.537113 8.023705 9.412924 7.668795 6.301239 31 C 8.921030 9.361596 10.721481 8.980786 7.721400 32 H 1.095025 2.807034 2.642982 2.159107 2.117229 33 H 2.859288 1.092739 3.455148 4.189133 2.642028 34 H 2.721568 1.089886 2.897804 4.203721 3.032324 35 H 2.160380 4.171554 3.510712 1.090478 2.737378 36 H 2.170089 4.239913 2.691525 1.092351 3.443499 37 H 2.162271 4.697345 4.010389 1.092021 2.722494 38 H 3.227424 2.449654 2.686329 3.765781 3.750111 39 H 3.734248 3.917428 2.133469 3.576143 4.907978 40 H 5.159694 5.044432 3.426070 5.647429 6.479633 41 H 5.603491 5.736082 3.423555 5.338916 6.998748 42 H 4.941945 2.860896 3.752263 6.230179 5.527920 43 H 4.948935 5.362802 7.158423 5.825876 3.494343 44 H 6.457742 4.456822 4.797617 7.243025 7.037738 45 H 6.334064 6.887708 8.583530 6.862694 4.839150 46 H 4.580088 5.212254 6.172378 4.622719 3.727351 47 H 8.291424 8.764584 10.410008 8.611607 6.866445 48 H 7.059765 7.540423 8.549212 6.971891 6.150864 16 17 18 19 20 16 C 0.000000 17 C 2.373257 0.000000 18 C 6.633873 6.767381 0.000000 19 C 1.383886 2.789544 7.991235 0.000000 20 C 2.756096 1.392093 8.106734 2.428022 0.000000 21 C 3.401661 4.186275 6.868582 4.129038 4.806121 22 C 6.651514 7.246797 1.368352 8.007066 8.521007 23 C 2.362401 2.386095 8.616879 1.386688 1.385399 24 C 7.910320 7.745602 1.475045 9.257648 9.116771 25 C 4.533576 4.154494 7.383778 5.130296 4.786864 26 C 9.125372 9.106481 2.508077 10.486868 10.473518 27 C 8.098313 7.515687 2.484266 9.394613 8.888116 28 C 10.321227 10.100767 3.778921 11.674168 11.479207 29 C 9.421748 8.687165 3.763690 10.699707 10.046919 30 C 10.453341 9.913043 4.266662 11.770237 11.285816 31 C 11.807318 11.138738 5.704623 13.108779 12.500160 32 H 2.765898 3.845656 4.315085 3.985553 4.810450 33 H 4.123072 4.471066 3.658369 5.449194 5.722701 34 H 2.942231 4.210531 4.678910 4.230229 5.210416 35 H 4.552700 3.774765 4.070793 5.569042 4.934149 36 H 3.382981 2.957863 5.335176 4.158012 3.802749 37 H 4.575486 4.588986 4.290242 5.533066 5.540013 38 H 3.962858 2.852400 4.917380 5.012947 4.166389 39 H 3.354953 1.083642 6.547028 3.873148 2.148433 40 H 2.153615 3.872172 8.655967 1.082674 3.413317 41 H 3.839132 2.167400 8.869572 3.400469 1.083201 42 H 3.335110 4.694509 7.093368 3.997417 5.205864 43 H 7.566977 8.281841 2.213594 8.914001 9.544458 44 H 5.407787 4.673786 8.124664 5.876861 5.189426 45 H 9.248982 9.498242 2.735439 10.613768 10.840103 46 H 7.329306 6.550341 2.673110 8.580744 7.911836 47 H 11.257424 11.134283 4.655282 12.619276 12.511388 48 H 9.760821 8.770951 4.633777 10.983141 10.095846 21 22 23 24 25 21 C 0.000000 22 C 6.836382 0.000000 23 C 4.757133 8.825589 0.000000 24 C 7.932752 2.536739 9.768115 0.000000 25 C 2.091387 7.701557 5.218086 8.161730 0.000000 26 C 9.017106 3.022899 11.071956 1.401328 9.327721 27 C 8.097464 3.766602 9.713634 1.400828 7.978178 28 C 10.093043 4.404661 12.174658 2.421929 10.201443 29 C 9.278063 4.947989 10.948439 2.421955 8.979332 30 C 10.210062 5.203167 12.118122 2.791758 10.042351 31 C 11.472251 6.616954 13.395156 4.229736 11.161099 32 H 4.769918 4.230686 4.837895 5.697198 5.924828 33 H 3.245901 3.816510 6.102206 4.690481 3.888581 34 H 2.642888 4.442989 5.188634 5.969834 4.134623 35 H 6.321229 4.869494 5.695369 4.862530 6.510630 36 H 5.985038 5.798564 4.303332 6.374874 6.461568 37 H 6.875381 4.678212 5.930963 5.330874 7.535756 38 H 3.771176 5.621896 5.057702 5.622099 3.251450 39 H 4.681732 7.216898 3.372358 7.354026 4.239638 40 H 4.580802 8.523679 2.163003 9.986269 5.828549 41 H 5.643213 9.388504 2.141467 9.781174 5.301605 42 H 1.081183 6.860144 4.882828 8.271671 3.152308 43 H 7.555932 1.079914 9.796117 2.941689 8.487410 44 H 3.135703 8.551154 5.751453 8.774070 1.080494 45 H 9.162402 2.727422 11.317093 2.161930 9.694973 46 H 7.451479 4.030625 8.802614 2.146597 7.215731 47 H 10.967908 5.068655 13.169408 3.406317 11.138634 48 H 9.606755 5.890200 11.100171 3.406661 9.082843 26 27 28 29 30 26 C 0.000000 27 C 2.416533 0.000000 28 C 1.385775 2.791362 0.000000 29 C 2.790880 1.386791 2.428511 0.000000 30 C 2.407473 2.407744 1.400195 1.399168 0.000000 31 C 3.721641 3.722398 2.455575 2.455277 1.437978 32 H 6.805590 6.152200 8.075680 7.531196 8.391602 33 H 5.791435 4.968263 6.890418 6.212519 7.070382 34 H 7.001167 6.436682 8.233285 7.757898 8.565639 35 H 6.182622 4.661576 7.122955 5.844801 6.977105 36 H 7.650456 6.348743 8.707933 7.584121 8.677962 37 H 6.461157 5.534862 7.554762 6.775491 7.690625 38 H 6.961345 5.265229 7.823767 6.355002 7.559067 39 H 8.744882 6.945003 9.631239 8.024550 9.310486 40 H 11.157279 10.229956 12.392949 11.561883 12.577295 41 H 11.162428 9.422182 12.094441 10.501964 11.793528 42 H 9.286222 8.597869 10.441821 9.833185 10.689234 43 H 2.916530 4.304021 4.247171 5.302266 5.277060 44 H 9.946778 8.446499 10.719673 9.338657 10.440609 45 H 1.084519 3.403995 2.134022 3.875272 3.386176 46 H 3.394407 1.083556 3.874838 2.148574 3.394450 47 H 2.149254 3.875429 1.084101 3.409189 2.156828 48 H 3.875053 2.150609 3.409077 1.084202 2.155391 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395918 3.329838 0.000000 34 H 9.944280 2.562662 1.782587 0.000000 35 H 8.225693 3.061662 4.268118 4.699099 0.000000 36 H 9.962474 2.502703 4.747505 4.522420 1.777525 37 H 9.003233 2.488301 4.908821 4.831620 1.774761 38 H 8.739424 4.038683 2.567107 3.506854 3.449877 39 H 10.467467 4.299812 4.513706 4.670980 3.444054 40 H 13.942327 4.520648 6.127558 4.696592 6.455408 41 H 12.943771 5.784519 6.577375 6.217915 5.485176 42 H 11.998143 4.678532 3.636711 2.534823 6.707086 43 H 6.619170 5.166870 4.631459 5.204794 5.932103 44 H 11.471216 6.864942 4.778166 5.186407 7.124636 45 H 4.587415 6.825971 5.996841 7.005763 6.637925 46 H 4.600938 5.591931 4.463802 5.936277 3.821414 47 H 2.674171 8.951197 7.785621 9.073724 8.137605 48 H 2.673169 8.067559 6.697692 8.297526 6.073386 36 37 38 39 40 36 H 0.000000 37 H 1.774016 0.000000 38 H 3.962956 4.800758 0.000000 39 H 3.093297 4.631160 2.391012 0.000000 40 H 4.977768 6.202386 5.988601 4.955757 0.000000 41 H 4.459421 6.229220 4.725848 2.501986 4.297533 42 H 6.205996 6.991766 4.582378 5.347201 4.211958 43 H 6.842918 5.655466 6.600143 8.271848 9.364447 44 H 7.148184 8.296830 3.768558 4.600638 6.603735 45 H 7.950185 6.660591 7.481910 9.248790 11.196363 46 H 5.532612 4.945701 4.343254 5.922884 9.467714 47 H 9.688215 8.460179 8.858292 10.690933 13.300948 48 H 7.839616 7.199414 6.447052 8.003072 11.901872 41 42 43 44 45 41 H 0.000000 42 H 6.129069 0.000000 43 H 10.430842 7.511152 0.000000 44 H 5.504554 4.168710 9.340316 0.000000 45 H 11.600580 9.309711 2.267884 10.393339 0.000000 46 H 8.400171 8.019294 4.773525 7.652446 4.295267 47 H 13.147632 11.269886 4.703423 11.667361 2.461460 48 H 10.446347 10.252462 6.322077 9.327595 4.959412 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484839 4.301736 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894004 0.0617511 0.0598295 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7542304669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000007 -0.000017 -0.000003 Rot= 1.000000 -0.000003 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3357 1640. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192671 A.U. after 5 cycles NFock= 5 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 -0.000004390 -0.000003143 -0.000010528 2 9 0.000000873 -0.000001705 -0.000001489 3 9 -0.000003823 0.000000190 0.000000104 4 8 -0.000001633 0.000000125 -0.000005648 5 7 -0.000003318 -0.000003071 0.000004348 6 7 0.000005168 0.000000566 0.000002219 7 7 0.000006831 0.000001128 0.000004530 8 7 0.000000652 -0.000000166 -0.000000341 9 7 -0.000004255 0.000002483 0.000001704 10 6 0.000005668 -0.000004815 0.000006237 11 6 -0.000001274 0.000007155 -0.000000811 12 6 -0.000001729 -0.000000866 0.000000066 13 6 -0.000005417 0.000000782 -0.000008974 14 6 0.000000354 -0.000003126 -0.000004002 15 6 0.000003592 -0.000001790 0.000005885 16 6 0.000000136 -0.000002024 0.000008322 17 6 0.000002465 0.000002256 0.000002866 18 6 -0.000008860 -0.000000855 -0.000007241 19 6 -0.000001113 -0.000000310 -0.000002828 20 6 -0.000006456 0.000000715 0.000000114 21 6 0.000009285 -0.000003336 0.000002707 22 6 0.000005247 -0.000004640 0.000003567 23 6 0.000007325 0.000003566 0.000000007 24 6 0.000001588 -0.000000173 -0.000001410 25 6 -0.000009959 0.000000637 0.000010576 26 6 0.000005643 0.000001030 -0.000003537 27 6 -0.000001264 0.000002025 -0.000005492 28 6 -0.000007111 -0.000002873 0.000001864 29 6 0.000001018 0.000000581 0.000003398 30 6 0.000001233 0.000003423 -0.000003924 31 6 0.000002717 0.000001830 -0.000005096 32 1 0.000000230 -0.000002577 -0.000000226 33 1 -0.000000664 -0.000001089 0.000002119 34 1 -0.000000681 -0.000003900 0.000001276 35 1 0.000000153 0.000002730 -0.000002301 36 1 -0.000000073 0.000001881 -0.000002726 37 1 -0.000000475 0.000001081 -0.000004779 38 1 0.000000756 0.000002736 0.000002832 39 1 0.000000518 0.000003296 0.000002007 40 1 0.000001276 -0.000001914 0.000001543 41 1 -0.000000223 0.000003841 0.000000718 42 1 -0.000001861 -0.000001422 0.000003233 43 1 0.000001581 -0.000003391 -0.000002496 44 1 -0.000000944 0.000001244 0.000006408 45 1 0.000000814 -0.000002776 -0.000001024 46 1 0.000000883 0.000002024 -0.000001022 47 1 0.000001149 -0.000001231 -0.000000756 48 1 -0.000001634 0.000003868 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010576 RMS 0.000003633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007192 RMS 0.000001601 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= -4.88D-09 DEPred=-4.38D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.11D-04 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00321 0.00441 0.00520 0.00743 Eigenvalues --- 0.00913 0.00997 0.01319 0.01389 0.01520 Eigenvalues --- 0.01716 0.01761 0.01797 0.02030 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02182 Eigenvalues --- 0.02185 0.02198 0.02204 0.02209 0.02214 Eigenvalues --- 0.02237 0.02251 0.02273 0.02280 0.02294 Eigenvalues --- 0.02411 0.02489 0.02511 0.02560 0.02792 Eigenvalues --- 0.03930 0.04615 0.04897 0.05139 0.05521 Eigenvalues --- 0.05649 0.05714 0.05812 0.06713 0.07015 Eigenvalues --- 0.07292 0.07854 0.08457 0.09250 0.12440 Eigenvalues --- 0.14748 0.15819 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16009 Eigenvalues --- 0.16020 0.16048 0.16106 0.16491 0.17009 Eigenvalues --- 0.17325 0.19345 0.20348 0.21994 0.22342 Eigenvalues --- 0.22689 0.23332 0.23650 0.23923 0.24105 Eigenvalues --- 0.24271 0.24403 0.24828 0.24936 0.25015 Eigenvalues --- 0.25140 0.25359 0.25823 0.25986 0.26993 Eigenvalues --- 0.28098 0.29273 0.29375 0.30322 0.31297 Eigenvalues --- 0.31615 0.33263 0.33704 0.34044 0.34502 Eigenvalues --- 0.34551 0.34594 0.34606 0.34877 0.35290 Eigenvalues --- 0.35437 0.35479 0.35502 0.35548 0.35610 Eigenvalues --- 0.35686 0.35886 0.35967 0.36174 0.36375 Eigenvalues --- 0.37088 0.39614 0.39842 0.41892 0.42579 Eigenvalues --- 0.43043 0.43795 0.45226 0.45821 0.46669 Eigenvalues --- 0.46753 0.47209 0.47433 0.47578 0.47753 Eigenvalues --- 0.48064 0.49339 0.50044 0.51316 0.52870 Eigenvalues --- 0.53243 0.54247 0.55980 0.56711 0.61822 Eigenvalues --- 0.63348 0.65387 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.82005279D-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: 1.85786 -0.85786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017419 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 3.29699 -0.00001 0.00001 -0.00001 -0.00001 3.29698 R2 3.24156 0.00000 -0.00000 0.00000 0.00000 3.24156 R3 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53280 0.00000 0.00000 0.00000 0.00001 2.53281 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54930 0.00000 -0.00000 0.00000 0.00000 2.54930 R8 2.74169 0.00000 0.00000 -0.00000 0.00000 2.74169 R9 2.53508 -0.00000 -0.00000 -0.00001 -0.00001 2.53507 R10 2.44955 -0.00000 -0.00001 0.00000 -0.00001 2.44954 R11 2.60903 -0.00001 0.00001 -0.00001 -0.00000 2.60902 R12 2.49822 0.00001 -0.00000 0.00001 0.00000 2.49822 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49963 R14 2.56155 -0.00001 0.00000 -0.00001 -0.00001 2.56154 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93967 -0.00000 -0.00000 -0.00000 -0.00001 2.93966 R17 2.92478 0.00000 -0.00001 -0.00000 -0.00001 2.92477 R18 2.89469 0.00000 -0.00000 0.00001 0.00001 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00001 2.89270 R20 2.84877 0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63353 0.00000 -0.00001 0.00001 -0.00000 2.63353 R25 2.63710 -0.00000 0.00000 -0.00001 -0.00000 2.63709 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00001 -0.00000 0.00001 2.61517 R30 2.63067 0.00000 -0.00000 0.00000 0.00000 2.63068 R31 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58581 0.00000 -0.00000 0.00000 0.00000 2.58581 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62046 0.00000 -0.00001 0.00000 -0.00001 2.62045 R35 2.04596 0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61803 -0.00000 0.00000 -0.00000 0.00000 2.61803 R37 2.04695 0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R42 2.04184 0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61873 -0.00001 -0.00000 -0.00001 -0.00001 2.61873 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04945 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64599 0.00000 -0.00000 0.00000 0.00000 2.64599 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 0.00000 2.71739 A1 1.56105 0.00000 -0.00000 0.00000 0.00000 1.56105 A2 1.87587 0.00000 0.00001 0.00000 0.00001 1.87588 A3 2.09775 0.00000 -0.00000 0.00001 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26364 -0.00000 0.00001 -0.00000 0.00001 2.26364 A6 1.95024 0.00000 0.00000 -0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00001 0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00001 0.00001 -0.00001 1.79201 A9 1.87170 -0.00000 0.00001 0.00000 0.00001 1.87171 A10 1.90136 0.00000 0.00002 0.00001 0.00003 1.90138 A11 1.92938 -0.00000 0.00001 -0.00002 -0.00001 1.92937 A12 1.92119 -0.00000 -0.00001 0.00001 0.00000 1.92119 A13 1.91092 0.00000 -0.00001 0.00001 0.00001 1.91093 A14 1.92848 -0.00000 -0.00002 -0.00001 -0.00003 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00001 1.94092 A16 1.94871 0.00000 0.00001 0.00001 0.00002 1.94873 A17 1.85775 0.00000 0.00000 0.00001 0.00001 1.85776 A18 1.92095 -0.00000 0.00001 -0.00001 0.00000 1.92095 A19 1.91127 0.00000 -0.00001 -0.00000 -0.00001 1.91126 A20 1.88203 -0.00000 -0.00001 -0.00001 -0.00001 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89927 -0.00000 0.00000 -0.00001 -0.00001 1.89926 A23 1.87776 -0.00000 -0.00001 0.00001 -0.00000 1.87776 A24 1.89392 0.00000 0.00002 0.00001 0.00003 1.89395 A25 1.95337 -0.00000 -0.00002 -0.00001 -0.00003 1.95334 A26 1.91140 0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13234 -0.00001 -0.00001 0.00000 -0.00000 2.13234 A28 2.11543 0.00000 0.00001 -0.00001 -0.00000 2.11543 A29 2.03542 0.00000 0.00000 0.00001 0.00001 2.03542 A30 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91867 0.00000 0.00000 0.00000 0.00001 1.91868 A33 1.90312 0.00000 -0.00000 -0.00000 -0.00000 1.90311 A34 1.89918 0.00000 -0.00000 0.00000 0.00000 1.89918 A35 1.89562 -0.00000 -0.00000 0.00000 -0.00000 1.89562 A36 1.98876 0.00000 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1.92512 A55 2.13958 0.00000 -0.00000 0.00001 0.00001 2.13959 A56 2.21846 -0.00000 -0.00000 -0.00001 -0.00001 2.21845 A57 1.92128 -0.00000 0.00000 -0.00001 -0.00000 1.92128 A58 2.10973 0.00000 -0.00001 0.00001 0.00000 2.10973 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 A61 2.08198 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13452 0.00000 0.00000 0.00001 0.00001 2.13453 A63 2.11801 -0.00000 -0.00000 -0.00000 -0.00000 2.11801 A64 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A65 2.07992 0.00000 -0.00000 0.00000 -0.00000 2.07991 A66 2.00097 0.00000 0.00001 -0.00001 0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00001 2.12475 A68 2.15746 -0.00000 -0.00001 0.00000 -0.00001 2.15745 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 0.00000 0.00001 0.00000 0.00001 2.09983 A71 2.07704 -0.00000 -0.00001 -0.00000 -0.00001 2.07703 A72 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A73 2.07683 0.00000 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0.00001 0.00001 3.14006 D98 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D99 -0.00202 0.00000 0.00001 0.00001 0.00001 -0.00200 D100 3.14039 0.00000 0.00000 0.00001 0.00001 3.14039 D101 -3.13339 -0.00000 -0.00001 -0.00000 -0.00001 -3.13340 D102 0.02130 -0.00000 -0.00002 -0.00000 -0.00003 0.02127 D103 0.00812 0.00000 -0.00001 0.00000 -0.00001 0.00811 D104 -3.12038 0.00000 -0.00002 0.00000 -0.00002 -3.12040 D105 3.13510 0.00000 0.00001 0.00000 0.00001 3.13511 D106 -0.00365 0.00000 0.00001 0.00000 0.00001 -0.00364 D107 -0.00641 -0.00000 0.00001 -0.00000 0.00001 -0.00640 D108 3.13803 -0.00000 0.00001 -0.00001 0.00000 3.13803 D109 -0.00445 0.00000 0.00001 -0.00000 0.00001 -0.00444 D110 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12422 0.00000 0.00002 -0.00000 0.00002 3.12424 D112 -0.01077 -0.00000 0.00001 -0.00000 0.00001 -0.01076 D113 0.00108 -0.00000 -0.00001 0.00000 -0.00000 0.00108 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000882 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-2.025320D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551465 2.613007 2 9 0 -3.555150 -0.922667 1.741036 3 9 0 -6.939213 -0.986502 -1.489770 4 8 0 -0.783666 0.305877 -1.222789 5 7 0 -2.202725 2.004568 0.783824 6 7 0 1.568942 -1.037434 0.238802 7 7 0 -1.993951 2.742271 -0.326175 8 7 0 -3.828308 3.466667 0.764754 9 7 0 8.696033 0.782010 -1.730442 10 6 0 -1.506530 -0.179899 -0.117325 11 6 0 -0.867708 -1.538416 0.290394 12 6 0 -1.386822 0.833887 1.046010 13 6 0 -2.976330 -0.397662 -0.489758 14 6 0 -0.783188 -2.491352 -0.904581 15 6 0 0.498408 -1.350213 0.899386 16 6 0 -3.934572 -0.763496 0.453675 17 6 0 -3.420631 -0.238620 -1.803035 18 6 0 2.668669 -0.933013 1.066963 19 6 0 -5.270129 -0.967434 0.153938 20 6 0 -4.752521 -0.434296 -2.157587 21 6 0 -3.305196 2.438960 1.412699 22 6 0 2.415549 -1.174182 2.389899 23 6 0 -5.652231 -0.795420 -1.167918 24 6 0 3.973405 -0.574183 0.479881 25 6 0 -2.992538 3.607961 -0.293041 26 6 0 5.157714 -0.667123 1.223182 27 6 0 4.033468 -0.130943 -0.847618 28 6 0 6.374863 -0.317159 0.660655 29 6 0 5.246199 0.220026 -1.421459 30 6 0 6.420274 0.128620 -0.665908 31 6 0 7.680879 0.490548 -1.255541 32 1 0 -1.519934 -1.969998 1.056828 33 1 0 -0.342336 1.143810 1.130113 34 1 0 -1.717426 0.407413 1.992940 35 1 0 -0.124317 -2.073220 -1.666290 36 1 0 -1.773040 -2.650832 -1.338162 37 1 0 -0.383575 -3.455782 -0.584122 38 1 0 -1.025816 1.241000 -1.342413 39 1 0 -2.695385 0.037423 -2.559406 40 1 0 -5.980301 -1.247097 0.921811 41 1 0 -5.094382 -0.311845 -3.178106 42 1 0 -3.673027 1.986056 2.322939 43 1 0 3.094748 -1.143663 3.228929 44 1 0 -3.114273 4.364686 -1.054628 45 1 0 5.135139 -1.026680 2.246115 46 1 0 3.116398 -0.063345 -1.420772 47 1 0 7.289262 -0.392269 1.238157 48 1 0 5.289737 0.565242 -2.448312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444269 0.000000 3 F 8.739894 4.679109 0.000000 4 O 4.531790 4.239658 6.295418 0.000000 5 N 4.975144 3.363631 6.045663 2.987604 0.000000 6 N 2.561270 5.340992 8.682123 3.078230 4.876095 7 N 5.885868 4.488037 6.301851 2.864389 1.349033 8 N 7.044429 4.504886 5.881439 4.817755 2.186462 9 N 9.345413 12.847123 15.736787 9.505215 11.251627 10 C 3.802642 2.863922 5.661118 1.407325 2.463463 11 C 2.834576 3.115422 6.351123 2.387091 3.818178 12 C 3.569585 2.875793 6.369697 2.406250 1.450839 13 C 4.989707 2.363705 4.129310 2.416625 2.826868 14 C 3.953405 4.140511 6.364249 2.815270 5.007903 15 C 1.744689 4.162031 7.820394 2.981606 4.308600 16 C 5.224531 1.351516 3.585328 3.725895 3.281839 17 C 6.219222 3.611987 3.610800 2.754405 3.634147 18 C 2.535093 6.260224 9.942391 4.323937 5.695615 19 C 6.535751 2.337101 2.342644 4.862617 4.317235 20 C 7.373123 4.107489 2.352134 4.144093 4.593627 21 C 5.819517 3.386860 5.776175 4.225394 1.341501 22 C 1.715359 6.011117 10.129098 5.047482 5.832014 23 C 7.479772 3.588309 1.340307 4.991873 4.852661 24 C 3.981168 7.641406 11.096611 5.128676 6.699771 25 C 7.008912 4.998059 6.173937 4.080111 2.086698 26 C 4.698805 8.731980 12.401523 6.498423 7.842642 27 C 4.972742 8.056989 11.024703 4.851428 6.790591 28 C 6.074047 10.006948 13.503220 7.428329 8.887103 29 C 6.290214 9.421829 12.245188 6.033748 7.970843 30 C 6.756117 10.315409 13.431238 7.227607 8.942988 31 C 8.189854 11.714307 14.696382 8.466623 10.204749 32 H 2.789607 2.388964 6.068032 3.304293 4.042018 33 H 3.266852 3.868556 7.410857 2.536346 2.078910 34 H 3.216387 2.282498 6.429566 3.350094 2.061160 35 H 4.400178 4.970337 6.903254 2.508293 5.191453 36 H 4.818935 3.955240 5.429763 3.119984 5.134219 37 H 3.892207 4.677811 7.063563 3.836411 5.915742 38 H 5.159664 4.537250 6.320739 0.973345 2.547358 39 H 6.418591 4.489406 4.494733 2.348037 3.910186 40 H 6.953117 2.580260 2.608284 5.832328 4.986225 41 H 8.325498 5.190405 2.590182 4.773585 5.424421 42 H 5.676666 2.968699 5.834451 4.872740 2.128616 43 H 2.451550 6.817904 11.089238 6.079561 6.629715 44 H 7.964936 5.997184 6.592020 4.683368 3.127456 45 H 4.424582 8.705576 12.639163 6.988653 8.072857 46 H 4.904283 7.432699 10.098133 3.922502 6.117972 47 H 6.775147 10.869014 14.499800 8.468520 9.800462 48 H 7.116310 9.899319 12.364220 6.201242 8.285852 6 7 8 9 10 6 N 0.000000 7 N 5.224900 0.000000 8 N 7.049387 2.253828 0.000000 9 N 7.614705 10.958574 13.049617 0.000000 10 C 3.212588 2.969895 4.412047 10.373992 0.000000 11 C 2.488153 4.469101 5.834469 10.046556 1.555602 12 C 3.590260 2.427638 3.601595 10.458267 1.547720 13 C 4.647538 3.294087 4.151229 11.797245 1.531809 14 C 2.992276 5.402899 6.896189 10.062434 2.546726 15 C 1.296242 4.945936 6.476182 8.869241 2.534386 16 C 5.514515 4.082227 4.242917 12.910892 2.561642 17 C 5.450050 3.619702 4.526465 12.159791 2.551245 18 C 1.380635 6.098244 7.852339 6.862645 4.404771 19 C 6.839956 4.972501 4.702467 14.200885 3.854669 20 C 6.787293 4.588502 4.961023 13.510198 3.842375 21 C 6.100867 2.198874 1.322748 12.516163 3.526272 22 C 2.315742 6.493024 7.947599 7.761983 4.759987 23 C 7.360895 5.158179 5.022679 14.445671 4.320816 24 C 2.460521 6.874441 8.790697 5.387764 5.526464 25 C 6.532201 1.322003 1.355509 12.110938 4.072712 26 C 3.739709 8.072843 9.901867 4.831519 6.815167 27 C 2.841817 6.697541 8.794889 4.832429 5.588140 28 C 4.877871 8.964987 10.882687 3.509038 7.920886 29 C 4.226097 7.744749 9.882656 3.508939 6.889126 30 C 5.070859 8.817357 10.873031 2.596002 7.951752 31 C 6.474841 9.976789 12.058203 1.158023 9.281892 32 H 3.328662 4.933850 5.913648 10.941133 2.140857 33 H 3.034014 2.720971 4.204896 9.487138 2.159550 34 H 3.995597 3.302472 3.914499 11.065443 2.200597 35 H 2.751246 5.336702 7.093649 9.271193 2.809710 36 H 4.032209 5.491674 6.787501 11.024508 2.768931 37 H 3.215265 6.409033 7.848946 10.085247 3.494329 38 H 3.797930 2.055198 4.153036 9.740410 1.936719 39 H 5.212463 3.577084 4.908489 11.445785 2.724768 40 H 7.582976 5.776116 5.184141 15.051461 4.715224 41 H 7.523405 5.203250 5.605912 13.909270 4.717889 42 H 6.400262 3.226292 2.155055 13.071850 3.916626 43 H 3.358605 7.323531 8.675022 7.725151 5.770444 44 H 7.265561 2.101903 2.150914 12.360244 4.910869 45 H 4.092332 8.464372 10.135482 5.635985 7.100328 46 H 2.469343 5.931719 8.091134 5.651800 4.804583 47 H 5.842689 9.922223 11.777769 3.488627 8.902156 48 H 4.861427 7.892720 10.093602 3.487862 7.223433 11 12 13 14 15 11 C 0.000000 12 C 2.543277 0.000000 13 C 2.521159 2.530184 0.000000 14 C 1.530750 3.902101 3.060309 0.000000 15 C 1.507502 2.888925 3.861461 2.489775 0.000000 16 C 3.167462 3.064885 1.393602 3.842078 4.493796 17 C 3.548145 3.661107 1.395490 3.583033 4.888516 18 C 3.670904 4.423730 5.880136 4.269745 2.216342 19 C 4.441391 4.372713 2.449591 4.855454 5.829085 20 C 4.722654 4.816559 2.436770 4.642963 6.144610 21 C 4.797962 2.528019 3.431315 6.003190 5.393397 22 C 3.914124 4.505154 6.161799 4.777076 2.434758 23 C 5.056717 5.074429 2.789007 5.162666 6.512442 24 C 4.939841 5.570925 7.019272 5.312010 3.585222 25 C 5.598258 3.473740 4.010483 6.515890 6.179974 26 C 6.159136 6.716798 8.316817 6.568828 4.720232 27 C 5.224708 5.822050 7.023993 5.364229 4.127383 28 C 7.354141 7.856027 9.422035 7.642955 5.971341 29 C 6.588051 7.103675 8.298168 6.631156 5.513029 30 C 7.537122 8.023641 9.412979 7.668839 6.301238 31 C 8.921039 9.361529 10.721541 8.980831 7.721399 32 H 1.095027 2.807064 2.642964 2.159104 2.117220 33 H 2.859280 1.092738 3.455147 4.189121 2.642014 34 H 2.721568 1.089888 2.897718 4.203721 3.032331 35 H 2.160383 4.171541 3.510797 1.090479 2.737374 36 H 2.170090 4.239894 2.691556 1.092352 3.443502 37 H 2.162280 4.697349 4.010409 1.092021 2.722518 38 H 3.227415 2.449618 2.686399 3.765769 3.750108 39 H 3.734304 3.917360 2.133464 3.576261 4.908063 40 H 5.159667 5.044399 3.426063 5.647465 6.479568 41 H 5.603547 5.736014 3.423554 5.339060 6.998818 42 H 4.941959 2.860905 3.752167 6.230188 5.527935 43 H 4.948927 5.362864 7.158432 5.825853 3.494341 44 H 6.457767 4.456827 4.797715 7.243047 7.037735 45 H 6.334105 6.887521 8.583507 6.862853 4.839177 46 H 4.580067 5.212392 6.172511 4.622601 3.727336 47 H 8.291445 8.764406 10.410000 8.611732 6.866449 48 H 7.059745 7.540484 8.549326 6.971820 6.150844 16 17 18 19 20 16 C 0.000000 17 C 2.373261 0.000000 18 C 6.633826 6.767470 0.000000 19 C 1.383888 2.789543 7.991203 0.000000 20 C 2.756102 1.392094 8.106818 2.428024 0.000000 21 C 3.401701 4.186133 6.868538 4.129039 4.805964 22 C 6.651441 7.246860 1.368354 8.006992 8.521050 23 C 2.362401 2.386092 8.616903 1.386685 1.385400 24 C 7.910286 7.745714 1.475046 9.257635 9.116885 25 C 4.533724 4.154459 7.383720 5.130444 4.786848 26 C 9.125299 9.106570 2.508077 10.486820 10.473613 27 C 8.098342 7.515851 2.484273 9.394666 8.888287 28 C 10.321167 10.100873 3.778919 11.674136 11.479323 29 C 9.421783 8.687341 3.763695 10.699771 10.047110 30 C 10.453333 9.913191 4.266667 11.770260 11.285980 31 C 11.807317 11.138894 5.704630 13.108812 12.500338 32 H 2.765848 3.845665 4.315070 3.985513 4.810454 33 H 4.123050 4.471059 3.658324 5.449166 5.722684 34 H 2.942125 4.210426 4.678890 4.230110 5.210292 35 H 4.552764 3.774936 4.070812 5.569144 4.934340 36 H 3.383036 2.957944 5.335195 4.158103 3.802867 37 H 4.575478 4.589073 4.290295 5.533084 5.540113 38 H 3.962927 2.852470 4.917382 5.013027 4.166467 39 H 3.354953 1.083642 6.547165 3.873148 2.148438 40 H 2.153608 3.872172 8.655888 1.082674 3.413324 41 H 3.839138 2.167401 8.869691 3.400471 1.083201 42 H 3.335055 4.694310 7.093346 3.997299 5.205623 43 H 7.566895 8.281904 2.213598 8.913911 9.544495 44 H 5.407968 4.673799 8.124604 5.877061 5.189470 45 H 9.248879 9.498308 2.735443 10.613686 10.840172 46 H 7.329388 6.550542 2.673126 8.580846 7.912040 47 H 11.257338 11.134373 4.655275 12.619217 12.511490 48 H 9.760888 8.771151 4.633780 10.983240 10.096065 21 22 23 24 25 21 C 0.000000 22 C 6.836421 0.000000 23 C 4.757034 8.825566 0.000000 24 C 7.932668 2.536746 9.768166 0.000000 25 C 2.091380 7.701589 5.218155 8.161624 0.000000 26 C 9.016902 3.022881 11.071980 1.401328 9.327480 27 C 8.097496 3.766633 9.713748 1.400830 7.978203 28 C 10.092834 4.404649 12.174703 2.421929 10.201191 29 C 9.278065 4.948014 10.948570 2.421955 8.979322 30 C 10.209949 5.203179 12.118220 2.791762 10.042205 31 C 11.472126 6.616968 13.395269 4.229741 11.160936 32 H 4.769981 4.230653 4.837873 5.697187 5.924891 33 H 3.245891 3.816554 6.102176 4.690408 3.888570 34 H 2.642892 4.443029 5.188499 5.969794 4.134625 35 H 6.321229 4.869482 5.695523 4.862560 6.510631 36 H 5.985042 5.798553 4.303448 6.374903 6.461575 37 H 6.875402 4.678204 5.931027 5.330947 7.535773 38 H 3.771117 5.621944 5.057783 5.622087 3.251412 39 H 4.681546 7.217011 3.372359 7.354188 4.239511 40 H 4.580849 8.523549 2.163009 9.986209 5.828738 41 H 5.643015 9.388577 2.141470 9.781332 5.301532 42 H 1.081183 6.860201 4.882616 8.271615 3.152299 43 H 7.556002 1.079914 9.796081 2.941701 8.487476 44 H 3.135694 8.551185 5.751588 8.773958 1.080494 45 H 9.162124 2.727380 11.317088 2.161935 9.694656 46 H 7.451642 4.030677 8.802768 2.146602 7.215911 47 H 10.967628 5.068626 13.169433 3.406315 11.138304 48 H 9.606826 5.890232 11.100337 3.406660 9.082919 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385771 2.791360 0.000000 29 C 2.790876 1.386791 2.428508 0.000000 30 C 2.407473 2.407745 1.400196 1.399166 0.000000 31 C 3.721643 3.722399 2.455581 2.455276 1.437979 32 H 6.805596 6.152179 8.075682 7.531179 8.391598 33 H 5.791260 4.968307 6.890252 6.212537 7.070304 34 H 7.001051 6.436721 8.233172 7.757919 8.565592 35 H 6.182719 4.661528 7.123044 5.844772 6.977144 36 H 7.650552 6.348702 8.708020 7.584094 8.678000 37 H 6.461335 5.534822 7.554926 6.775474 7.690708 38 H 6.961269 5.265303 7.823694 6.355062 7.559055 39 H 8.745028 6.945216 9.631402 8.024775 9.310687 40 H 11.157176 10.229968 12.392863 11.561905 12.577270 41 H 11.162573 9.422396 12.094614 10.502205 11.793747 42 H 9.286055 8.597918 10.441651 9.833208 10.689154 43 H 2.916495 4.304071 4.247151 5.302311 5.277081 44 H 9.946522 8.446523 10.719402 9.338644 10.440449 45 H 1.084520 3.403999 2.134015 3.875269 3.386173 46 H 3.394408 1.083556 3.874835 2.148570 3.394447 47 H 2.149247 3.875428 1.084102 3.409189 2.156833 48 H 3.875050 2.150606 3.409076 1.084203 2.155393 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395837 3.329851 0.000000 34 H 9.944229 2.562692 1.782589 0.000000 35 H 8.225734 3.061661 4.268100 4.699095 0.000000 36 H 9.962514 2.502713 4.747484 4.522410 1.777524 37 H 9.003318 2.488288 4.908823 4.831633 1.774762 38 H 8.739409 4.038690 2.567095 3.506818 3.449877 39 H 10.467676 4.299834 4.513699 4.670883 3.444250 40 H 13.942313 4.520585 6.127518 4.696469 6.455485 41 H 12.944010 5.784533 6.577357 6.217787 5.485396 42 H 11.998052 4.678591 3.636718 2.534835 6.707086 43 H 6.619193 5.166831 4.631534 5.204856 5.932084 44 H 11.471034 6.865012 4.778156 5.186412 7.124647 45 H 4.587414 6.825998 5.996601 7.005596 6.638075 46 H 4.600933 5.591904 4.463975 5.936404 3.821271 47 H 2.674184 8.951203 7.785403 9.073567 8.137725 48 H 2.673171 8.067531 6.697769 8.297588 6.073304 36 37 38 39 40 36 H 0.000000 37 H 1.774016 0.000000 38 H 3.962918 4.800754 0.000000 39 H 3.093359 4.631273 2.391051 0.000000 40 H 4.977850 6.202375 5.988677 4.955757 0.000000 41 H 4.459548 6.229349 4.725921 2.501992 4.297542 42 H 6.205992 6.991788 4.582318 5.346984 4.211882 43 H 6.842897 5.655439 6.600215 8.271966 9.364294 44 H 7.148202 8.296855 3.768539 4.600547 6.603979 45 H 7.950337 6.660855 7.481797 9.248916 11.196221 46 H 5.532496 4.945545 4.343431 5.923129 9.467781 47 H 9.688335 8.460392 8.858185 10.691084 13.300830 48 H 7.839539 7.199326 6.447160 8.003318 11.901934 41 42 43 44 45 41 H 0.000000 42 H 6.128793 0.000000 43 H 10.430910 7.511241 0.000000 44 H 5.504538 4.168698 9.340381 0.000000 45 H 11.600701 9.309473 2.267775 10.393005 0.000000 46 H 8.400410 8.019458 4.773601 7.652633 4.295275 47 H 13.147794 11.269648 4.703372 11.667006 2.461443 48 H 10.446617 10.252545 6.322135 9.327675 4.959411 46 47 48 46 H 0.000000 47 H 4.958920 0.000000 48 H 2.484826 4.301742 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894026 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7513812563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000003 -0.000016 0.000010 Rot= 1.000000 -0.000005 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 92. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1536 403. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 5 cycles NFock= 5 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 -0.000002260 -0.000003601 -0.000008486 2 9 0.000000499 -0.000001999 -0.000001227 3 9 -0.000001133 0.000000990 0.000001049 4 8 0.000002043 0.000000684 -0.000001095 5 7 0.000001409 0.000001788 0.000006347 6 7 0.000005517 0.000002399 -0.000000742 7 7 0.000002277 -0.000001741 0.000001030 8 7 0.000002145 -0.000001542 0.000000711 9 7 -0.000001263 0.000003158 -0.000000651 10 6 0.000002170 -0.000003691 0.000003245 11 6 -0.000001782 0.000003849 -0.000002080 12 6 -0.000001439 0.000000042 0.000002227 13 6 -0.000003243 0.000000450 -0.000007575 14 6 0.000000210 -0.000001736 -0.000004629 15 6 -0.000000134 -0.000002654 0.000006739 16 6 -0.000003211 -0.000003094 0.000005163 17 6 0.000001521 0.000002036 0.000002470 18 6 -0.000006909 -0.000002608 -0.000006685 19 6 0.000002392 -0.000000214 0.000001211 20 6 -0.000005006 0.000001110 0.000001704 21 6 0.000002138 -0.000007379 0.000004196 22 6 0.000004295 -0.000002429 0.000002288 23 6 0.000002620 0.000002323 -0.000003545 24 6 0.000001484 -0.000000399 -0.000001748 25 6 -0.000005986 0.000004038 0.000009692 26 6 0.000003737 -0.000000043 -0.000002140 27 6 -0.000001650 0.000001536 -0.000003605 28 6 -0.000003463 -0.000002009 0.000001618 29 6 0.000000706 0.000001391 0.000002001 30 6 0.000001317 0.000003130 -0.000004701 31 6 -0.000000431 0.000000971 -0.000001172 32 1 0.000000531 -0.000001218 -0.000001445 33 1 0.000000145 -0.000001707 0.000001402 34 1 0.000000627 -0.000002731 0.000000803 35 1 0.000000020 0.000002578 -0.000001938 36 1 0.000000028 0.000001988 -0.000002573 37 1 -0.000000311 0.000001193 -0.000003999 38 1 -0.000000389 0.000002366 0.000002021 39 1 0.000000026 0.000002886 0.000001822 40 1 0.000000171 -0.000001747 0.000000373 41 1 -0.000000605 0.000003652 0.000000808 42 1 -0.000000543 -0.000001743 0.000003782 43 1 0.000001074 -0.000003357 -0.000002548 44 1 -0.000000043 0.000000901 0.000005721 45 1 0.000000527 -0.000002334 -0.000002284 46 1 0.000000404 0.000001902 -0.000000441 47 1 0.000000870 -0.000000979 -0.000001826 48 1 -0.000001103 0.000003595 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009692 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005498 RMS 0.000001075 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.57D-09 DEPred=-2.03D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.62D-04 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00286 0.00438 0.00513 0.00744 Eigenvalues --- 0.00904 0.00987 0.01340 0.01417 0.01527 Eigenvalues --- 0.01747 0.01772 0.01798 0.02034 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02178 0.02183 Eigenvalues --- 0.02185 0.02197 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02252 0.02273 0.02281 0.02294 Eigenvalues --- 0.02416 0.02498 0.02523 0.02648 0.02802 Eigenvalues --- 0.03992 0.04780 0.04910 0.05151 0.05531 Eigenvalues --- 0.05644 0.05715 0.05818 0.06691 0.07080 Eigenvalues --- 0.07554 0.07940 0.08511 0.09262 0.12431 Eigenvalues --- 0.14745 0.15824 0.15934 0.15963 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16078 0.16158 0.16308 0.17091 Eigenvalues --- 0.17405 0.19316 0.20339 0.21998 0.22209 Eigenvalues --- 0.22662 0.23001 0.23547 0.23900 0.24163 Eigenvalues --- 0.24248 0.24642 0.24838 0.24972 0.25007 Eigenvalues --- 0.25206 0.25411 0.25817 0.26010 0.27206 Eigenvalues --- 0.28381 0.29044 0.29363 0.30337 0.31553 Eigenvalues --- 0.31608 0.33016 0.33450 0.34058 0.34490 Eigenvalues --- 0.34521 0.34570 0.34621 0.34879 0.35297 Eigenvalues --- 0.35464 0.35478 0.35513 0.35553 0.35604 Eigenvalues --- 0.35674 0.35793 0.35893 0.36101 0.36279 Eigenvalues --- 0.37157 0.39656 0.39954 0.41900 0.42598 Eigenvalues --- 0.43050 0.43859 0.44937 0.45810 0.46611 Eigenvalues --- 0.46715 0.47187 0.47388 0.47564 0.47777 Eigenvalues --- 0.48292 0.49242 0.49433 0.52123 0.52879 Eigenvalues --- 0.53297 0.53695 0.54901 0.56714 0.61545 Eigenvalues --- 0.63716 0.66331 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.32390960D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71165 -0.71165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014440 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 3.29698 -0.00001 -0.00001 -0.00001 -0.00002 3.29697 R2 3.24156 0.00000 0.00000 0.00000 0.00001 3.24156 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00001 -0.00000 0.00001 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00001 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54930 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74169 -0.00000 0.00000 -0.00000 0.00000 2.74169 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00001 2.53506 R10 2.44954 0.00000 -0.00000 0.00001 0.00000 2.44954 R11 2.60902 -0.00000 -0.00000 -0.00001 -0.00001 2.60901 R12 2.49822 0.00000 0.00000 0.00000 0.00001 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49963 R14 2.56154 -0.00000 -0.00000 -0.00000 -0.00001 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93966 -0.00000 -0.00000 -0.00001 -0.00002 2.93965 R17 2.92477 0.00000 -0.00001 0.00001 0.00000 2.92477 R18 2.89470 0.00000 0.00000 0.00001 0.00002 2.89472 R19 2.89270 0.00000 0.00000 0.00000 0.00001 2.89270 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63353 0.00000 -0.00000 0.00001 0.00000 2.63353 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00001 2.63709 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R30 2.63068 0.00000 0.00000 0.00000 0.00000 2.63068 R31 2.04779 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71739 -0.00000 0.00000 -0.00000 -0.00000 2.71739 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56105 A2 1.87588 -0.00000 0.00001 -0.00000 0.00001 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09776 A4 1.91329 0.00000 -0.00000 0.00000 0.00000 1.91329 A5 2.26364 -0.00000 0.00001 -0.00001 -0.00001 2.26364 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 -0.00000 1.79319 A8 1.79201 0.00000 -0.00000 0.00001 0.00001 1.79201 A9 1.87171 -0.00000 0.00001 -0.00001 -0.00001 1.87170 A10 1.90138 0.00000 0.00002 -0.00001 0.00001 1.90139 A11 1.92937 0.00000 -0.00001 0.00002 0.00001 1.92938 A12 1.92119 -0.00000 0.00000 -0.00001 -0.00001 1.92118 A13 1.91093 -0.00000 0.00001 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 -0.00002 0.00001 -0.00001 1.92844 A15 1.94092 -0.00000 -0.00001 -0.00000 -0.00001 1.94091 A16 1.94873 0.00000 0.00001 -0.00001 0.00000 1.94873 A17 1.85776 0.00000 0.00001 -0.00000 0.00001 1.85777 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3.13978 0.00000 0.00000 0.00000 0.00000 3.13979 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13944 0.00000 -0.00001 0.00000 -0.00001 -3.13944 D119 3.13403 0.00000 0.00001 0.00000 0.00001 3.13404 D120 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000882 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-9.126421D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757124 -1.551603 2.612952 2 9 0 -3.555103 -0.922800 1.741024 3 9 0 -6.939264 -0.986439 -1.489682 4 8 0 -0.783672 0.305847 -1.222818 5 7 0 -2.202672 2.004556 0.783825 6 7 0 1.568929 -1.037429 0.238784 7 7 0 -1.993830 2.742300 -0.326136 8 7 0 -3.828217 3.466692 0.764736 9 7 0 8.696017 0.782079 -1.730411 10 6 0 -1.506533 -0.179928 -0.117347 11 6 0 -0.867718 -1.538444 0.290353 12 6 0 -1.386815 0.833840 1.046002 13 6 0 -2.976349 -0.397677 -0.489762 14 6 0 -0.783199 -2.491361 -0.904641 15 6 0 0.498398 -1.350258 0.899351 16 6 0 -3.934561 -0.763561 0.453684 17 6 0 -3.420688 -0.238553 -1.803013 18 6 0 2.668650 -0.933036 1.066947 19 6 0 -5.270128 -0.967475 0.153972 20 6 0 -4.752591 -0.434200 -2.157538 21 6 0 -3.305162 2.438943 1.412664 22 6 0 2.415532 -1.174264 2.389876 23 6 0 -5.652268 -0.795380 -1.167862 24 6 0 3.973387 -0.574176 0.479879 25 6 0 -2.992386 3.608030 -0.292999 26 6 0 5.157663 -0.666863 1.223265 27 6 0 4.033488 -0.131167 -0.847696 28 6 0 6.374810 -0.316888 0.660749 29 6 0 5.246221 0.219814 -1.421526 30 6 0 6.420262 0.128657 -0.665893 31 6 0 7.680864 0.490603 -1.255519 32 1 0 -1.519943 -1.970040 1.056781 33 1 0 -0.342322 1.143728 1.130146 34 1 0 -1.717462 0.407350 1.992911 35 1 0 -0.124290 -2.073232 -1.666319 36 1 0 -1.773045 -2.650789 -1.338254 37 1 0 -0.383634 -3.455813 -0.584193 38 1 0 -1.025751 1.240995 -1.342393 39 1 0 -2.695457 0.037534 -2.559383 40 1 0 -5.980273 -1.247181 0.921854 41 1 0 -5.094483 -0.311684 -3.178039 42 1 0 -3.673063 1.986010 2.322861 43 1 0 3.094728 -1.143781 3.228909 44 1 0 -3.114067 4.364794 -1.054556 45 1 0 5.135065 -1.026223 2.246268 46 1 0 3.116448 -0.063760 -1.420921 47 1 0 7.289180 -0.391802 1.238324 48 1 0 5.289782 0.564848 -2.448440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444204 0.000000 3 F 8.739875 4.679109 0.000000 4 O 4.531810 4.239666 6.295438 0.000000 5 N 4.975174 3.363734 6.045675 2.987606 0.000000 6 N 2.561264 5.340933 8.682139 3.078213 4.876034 7 N 5.885881 4.488172 6.301957 2.864407 1.349035 8 N 7.044469 4.505038 5.881445 4.817735 2.186460 9 N 9.345421 12.847078 15.736824 9.505206 11.251545 10 C 3.802653 2.863921 5.661125 1.407328 2.463471 11 C 2.834563 3.115366 6.351135 2.387082 3.818175 12 C 3.569614 2.875815 6.369678 2.406263 1.450839 13 C 4.989709 2.363709 4.129308 2.416640 2.826892 14 C 3.953378 4.140456 6.364291 2.815245 5.007902 15 C 1.744680 4.161972 7.820401 2.981608 4.308585 16 C 5.224496 1.351514 3.585329 3.725909 3.281905 17 C 6.219241 3.611989 3.610802 2.754424 3.634120 18 C 2.535092 6.260159 9.942396 4.323931 5.695559 19 C 6.535714 2.337101 2.342643 4.862632 4.317287 20 C 7.373135 4.107492 2.352135 4.144115 4.593608 21 C 5.819563 3.386976 5.776120 4.225373 1.341497 22 C 1.715361 6.011050 10.129090 5.047493 5.831989 23 C 7.479755 3.588309 1.340310 4.991889 4.852673 24 C 3.981170 7.641347 11.096625 5.128667 6.699698 25 C 7.008936 4.998232 6.174062 4.080122 2.086703 26 C 4.698802 8.731888 12.401527 6.498381 7.842457 27 C 4.972754 8.056976 11.024741 4.851466 6.790645 28 C 6.074044 10.006862 13.503230 7.428289 8.886925 29 C 6.290224 9.421815 12.245233 6.033779 7.970877 30 C 6.756125 10.315363 13.431269 7.227601 8.942912 31 C 8.189863 11.714262 14.696416 8.466615 10.204668 32 H 2.789586 2.388886 6.068030 3.304289 4.042034 33 H 3.266849 3.868549 7.410854 2.536390 2.078909 34 H 3.216446 2.282470 6.429489 3.350101 2.061161 35 H 4.400130 4.970307 6.903346 2.508285 5.191457 36 H 4.818920 3.955203 5.429807 3.119917 5.134202 37 H 3.892182 4.677714 7.063569 3.836399 5.915742 38 H 5.159651 4.537300 6.320823 0.973346 2.547346 39 H 6.418623 4.489402 4.494739 2.348046 3.910122 40 H 6.953057 2.580255 2.608287 5.832339 4.986293 41 H 8.325519 5.190408 2.590186 4.773607 5.424380 42 H 5.676743 2.968775 5.834297 4.872717 2.128620 43 H 2.451554 6.817836 11.089223 6.079579 6.629699 44 H 7.964954 5.997369 6.592205 4.683386 3.127461 45 H 4.424574 8.705458 12.639159 6.988592 8.072592 46 H 4.904306 7.432728 10.098189 3.922600 6.118159 47 H 6.775138 10.868907 14.499801 8.468463 9.800222 48 H 7.116322 9.899328 12.364274 6.201296 8.285962 6 7 8 9 10 6 N 0.000000 7 N 5.224819 0.000000 8 N 7.049320 2.253824 0.000000 9 N 7.614705 10.958435 13.049496 0.000000 10 C 3.212570 2.969927 4.412043 10.373980 0.000000 11 C 2.488156 4.469112 5.834465 10.046559 1.555593 12 C 3.590219 2.427643 3.601592 10.458234 1.547721 13 C 4.647538 3.294173 4.151240 11.797252 1.531817 14 C 2.992297 5.402916 6.896184 10.062447 2.546717 15 C 1.296243 4.945914 6.476167 8.869242 2.534384 16 C 5.514489 4.082355 4.243007 12.910879 2.561645 17 C 5.450083 3.619748 4.526396 12.159831 2.551253 18 C 1.380630 6.098156 7.852276 6.862651 4.404757 19 C 6.839940 4.972632 4.702550 14.200882 3.854671 20 C 6.787330 4.588567 4.960959 13.510249 3.842385 21 C 6.100813 2.198873 1.322750 12.516086 3.526256 22 C 2.315742 6.492971 7.947576 7.761993 4.759986 23 C 7.360905 5.158280 5.022684 14.445696 4.320820 24 C 2.460518 6.874326 8.790608 5.387768 5.526449 25 C 6.532127 1.322006 1.355504 12.110777 4.072743 26 C 3.739725 8.072602 9.901645 4.831520 6.815120 27 C 2.841795 6.697567 8.794938 4.832431 5.588168 28 C 4.877881 8.964748 10.882465 3.509042 7.920843 29 C 4.226081 7.744750 9.882681 3.508938 6.889148 30 C 5.070861 8.817228 10.872925 2.596001 7.951742 31 C 6.474842 9.976652 12.058088 1.158023 9.281881 32 H 3.328665 4.933881 5.913669 10.941135 2.140855 33 H 3.033950 2.720969 4.204896 9.487105 2.159558 34 H 3.995586 3.302477 3.914496 11.065446 2.200585 35 H 2.751235 5.336724 7.093650 9.271178 2.809717 36 H 4.032216 5.491679 6.787479 11.024502 2.768898 37 H 3.215334 6.409051 7.848939 10.085317 3.494320 38 H 3.797854 2.055206 4.153016 9.740325 1.936727 39 H 5.212511 3.577070 4.908364 11.445839 2.724769 40 H 7.582943 5.776259 5.184268 15.051442 4.715222 41 H 7.523459 5.203289 5.605803 13.909343 4.717899 42 H 6.400237 3.226296 2.155051 13.071825 3.916600 43 H 3.358604 7.323483 8.675009 7.725169 5.770446 44 H 7.265479 2.101907 2.150912 12.360045 4.910909 45 H 4.092364 8.464052 10.135169 5.635983 7.100262 46 H 2.469305 5.931903 8.091327 5.651797 4.804660 47 H 5.842704 9.921916 11.777470 3.488635 8.902096 48 H 4.861400 7.892812 10.093716 3.487864 7.223474 11 12 13 14 15 11 C 0.000000 12 C 2.543265 0.000000 13 C 2.521161 2.530182 0.000000 14 C 1.530753 3.902092 3.060317 0.000000 15 C 1.507503 2.888914 3.861465 2.489778 0.000000 16 C 3.167436 3.064889 1.393604 3.842060 4.493770 17 C 3.548176 3.661086 1.395488 3.583094 4.888547 18 C 3.670902 4.423697 5.880133 4.269754 2.216338 19 C 4.441376 4.372708 2.449589 4.855453 5.829066 20 C 4.722686 4.816538 2.436770 4.643031 6.144642 21 C 4.797950 2.528013 3.431291 6.003174 5.393386 22 C 3.914122 4.505144 6.161800 4.777077 2.434757 23 C 5.056724 5.074411 2.789002 5.162700 6.512447 24 C 4.939841 5.570886 7.019272 5.312024 3.585220 25 C 5.598278 3.473746 4.010569 6.515918 6.179960 26 C 6.159156 6.716676 8.316795 6.568913 4.720244 27 C 5.224691 5.822114 7.024026 5.364161 4.127373 28 C 7.354155 7.855916 9.422015 7.643027 5.971348 29 C 6.588038 7.103724 8.298200 6.631104 5.513022 30 C 7.537127 8.023610 9.412987 7.668855 6.301241 31 C 8.921043 9.361496 10.721548 8.980845 7.721402 32 H 1.095027 2.807060 2.642960 2.159107 2.117219 33 H 2.859255 1.092738 3.455159 4.189105 2.641978 34 H 2.721559 1.089889 2.897676 4.203710 3.032342 35 H 2.160381 4.171537 3.510841 1.090479 2.737351 36 H 2.170090 4.239869 2.691540 1.092352 3.443503 37 H 2.162284 4.697343 4.010397 1.092020 2.722544 38 H 3.227401 2.449607 2.686458 3.765758 3.750072 39 H 3.734345 3.917327 2.133457 3.576341 4.908108 40 H 5.159637 5.044395 3.426059 5.647446 6.479531 41 H 5.603590 5.735987 3.423554 5.339148 6.998862 42 H 4.941946 2.860908 3.752096 6.230163 5.527944 43 H 4.948924 5.362863 7.158433 5.825850 3.494339 44 H 6.457793 4.456835 4.797821 7.243085 7.037719 45 H 6.334144 6.887336 8.583470 6.862995 4.839201 46 H 4.580036 5.212559 6.172579 4.622450 3.727321 47 H 8.291467 8.764250 10.409966 8.611838 6.866459 48 H 7.059719 7.540585 8.549373 6.971716 6.150828 16 17 18 19 20 16 C 0.000000 17 C 2.373264 0.000000 18 C 6.633794 6.767497 0.000000 19 C 1.383888 2.789543 7.991177 0.000000 20 C 2.756108 1.392097 8.106847 2.428025 0.000000 21 C 3.401738 4.186038 6.868493 4.129053 4.805866 22 C 6.651406 7.246884 1.368357 8.006959 8.521071 23 C 2.362402 2.386090 8.616903 1.386685 1.385398 24 C 7.910259 7.745746 1.475048 9.257617 9.116921 25 C 4.533877 4.154490 7.383636 5.130608 4.786904 26 C 9.125248 9.106586 2.508081 10.486782 10.473639 27 C 8.098353 7.515909 2.484277 9.394680 8.888346 28 C 10.321120 10.100892 3.778922 11.674102 11.479353 29 C 9.421794 8.687401 3.763699 10.699787 10.047173 30 C 10.453318 9.913232 4.266675 11.770255 11.286029 31 C 11.807303 11.138934 5.704637 13.108808 12.500388 32 H 2.765809 3.845686 4.315066 3.985485 4.810474 33 H 4.123049 4.471069 3.658265 5.449162 5.722691 34 H 2.942071 4.210369 4.678892 4.230044 5.210225 35 H 4.552781 3.775045 4.070787 5.569183 4.934459 36 H 3.383019 2.957974 5.335197 4.158109 3.802918 37 H 4.575423 4.589116 4.290350 5.533041 5.540158 38 H 3.962993 2.852535 4.917309 5.013101 4.166543 39 H 3.354952 1.083641 6.547208 3.873147 2.148444 40 H 2.153604 3.872172 8.655843 1.082675 3.413326 41 H 3.839143 2.167403 8.869736 3.400472 1.083200 42 H 3.335019 4.694168 7.093341 3.997221 5.205456 43 H 7.566859 8.281927 2.213602 8.913873 9.544513 44 H 5.408145 4.673864 8.124506 5.877265 5.189574 45 H 9.248809 9.498316 2.735449 10.613633 10.840191 46 H 7.329434 6.550625 2.673135 8.580889 7.912118 47 H 11.257275 11.134383 4.655276 12.619170 12.511512 48 H 9.760917 8.771220 4.633781 10.983272 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836413 0.000000 23 C 4.756981 8.825557 0.000000 24 C 7.932607 2.536752 9.768174 0.000000 25 C 2.091382 7.701541 5.218273 8.161507 0.000000 26 C 9.016724 3.022867 11.071975 1.401330 9.327222 27 C 8.097560 3.766657 9.713782 1.400830 7.978232 28 C 10.092662 4.404640 12.174702 2.421930 10.200930 29 C 9.278109 4.948034 10.948608 2.421955 8.979323 30 C 10.209882 5.203190 12.118242 2.791767 10.042063 31 C 11.472052 6.616979 13.395292 4.229745 11.160782 32 H 4.769989 4.230646 4.837869 5.697186 5.924936 33 H 3.245892 3.816512 6.102173 4.690351 3.888568 34 H 2.642886 4.443053 5.188424 5.969792 4.134630 35 H 6.321219 4.869452 5.695604 4.862539 6.510662 36 H 5.985006 5.798557 4.303481 6.374905 6.461592 37 H 6.875385 4.678235 5.931027 5.331014 7.535799 38 H 3.771092 5.621898 5.057860 5.622001 3.251421 39 H 4.681417 7.217051 3.372359 7.354236 4.239470 40 H 4.580898 8.523494 2.163014 9.986172 5.828929 41 H 5.642887 9.388612 2.141471 9.781387 5.301549 42 H 1.081184 6.860234 4.882473 8.271598 3.152299 43 H 7.556008 1.079913 9.796067 2.941710 8.487432 44 H 3.135697 8.551125 5.751756 8.773820 1.080494 45 H 9.161861 2.727343 11.317073 2.161937 9.694310 46 H 7.451832 4.030717 8.802823 2.146603 7.216101 47 H 10.967388 5.068606 13.169423 3.406315 11.137963 48 H 9.606946 5.890257 11.100386 3.406658 9.083017 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385768 2.791360 0.000000 29 C 2.790871 1.386791 2.428504 0.000000 30 C 2.407473 2.407748 1.400199 1.399165 0.000000 31 C 3.721645 3.722401 2.455586 2.455274 1.437978 32 H 6.805617 6.152161 8.075697 7.531165 8.391602 33 H 5.791093 4.968393 6.890108 6.212605 7.070266 34 H 7.000974 6.436806 8.233106 7.757991 8.565597 35 H 6.182767 4.661424 7.123081 5.844687 6.977129 36 H 7.650625 6.348619 8.708079 7.584022 8.677999 37 H 6.461511 5.534769 7.555084 6.775443 7.690780 38 H 6.961116 5.265306 7.823546 6.355053 7.558972 39 H 8.745062 6.945288 9.631438 8.024848 9.310743 40 H 11.157117 10.229966 12.392808 11.561906 12.577247 41 H 11.162622 9.422469 12.094668 10.502284 11.793817 42 H 9.285934 8.598011 10.441537 9.833286 10.689135 43 H 2.916464 4.304111 4.247132 5.302345 5.277097 44 H 9.946233 8.446537 10.719104 9.338626 10.440274 45 H 1.084520 3.403999 2.134008 3.875264 3.386172 46 H 3.394409 1.083555 3.874834 2.148568 3.394447 47 H 2.149244 3.875429 1.084103 3.409188 2.156836 48 H 3.875046 2.150603 3.409076 1.084204 2.155393 31 32 33 34 35 31 C 0.000000 32 H 9.800834 0.000000 33 H 8.395802 3.329824 0.000000 34 H 9.944232 2.562682 1.782589 0.000000 35 H 8.225718 3.061661 4.268090 4.699090 0.000000 36 H 9.962509 2.502733 4.747455 4.522384 1.777524 37 H 9.003388 2.488276 4.908813 4.831624 1.774764 38 H 8.739323 4.038689 2.567097 3.506805 3.449878 39 H 10.467730 4.299864 4.513705 4.670826 3.444386 40 H 13.942292 4.520539 6.127506 4.696403 6.455504 41 H 12.944081 5.784564 6.577364 6.217717 5.485541 42 H 11.998029 4.678592 3.636735 2.534840 6.707070 43 H 6.619211 5.166821 4.631503 5.204889 5.932050 44 H 11.470844 6.865064 4.778154 5.186417 7.124689 45 H 4.587413 6.826039 5.996348 7.005458 6.638176 46 H 4.600931 5.591873 4.464198 5.936571 3.821072 47 H 2.674193 8.951226 7.785203 9.073458 8.137795 48 H 2.673171 8.067502 6.697908 8.297702 6.073167 36 37 38 39 40 36 H 0.000000 37 H 1.774017 0.000000 38 H 3.962884 4.800749 0.000000 39 H 3.093393 4.631347 2.391088 0.000000 40 H 4.977848 6.202307 5.988750 4.955757 0.000000 41 H 4.459615 6.229421 4.725990 2.502001 4.297547 42 H 6.205944 6.991763 4.582291 5.346829 4.211837 43 H 6.842899 5.655461 6.600175 8.272006 9.364232 44 H 7.148232 8.296891 3.768559 4.600534 6.604211 45 H 7.950472 6.661115 7.481605 9.248943 11.196144 46 H 5.532333 4.945373 4.343543 5.923226 9.467810 47 H 9.688432 8.460603 8.858002 10.691113 13.300760 48 H 7.839411 7.199221 6.447206 8.003400 11.901953 41 42 43 44 45 41 H 0.000000 42 H 6.128600 0.000000 43 H 10.430942 7.511292 0.000000 44 H 5.504605 4.168697 9.340322 0.000000 45 H 11.600747 9.309271 2.267682 10.392626 0.000000 46 H 8.400495 8.019659 4.773660 7.652818 4.295279 47 H 13.147843 11.269471 4.703332 11.666621 2.461433 48 H 10.446701 10.252687 6.322180 9.327763 4.959407 46 47 48 46 H 0.000000 47 H 4.958920 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894008 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7503672380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000003 -0.000013 0.000001 Rot= 1.000000 -0.000005 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2883 1273. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 5 cycles NFock= 5 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 -0.000000068 -0.000001784 -0.000004577 2 9 0.000000091 -0.000002361 -0.000000367 3 9 0.000000770 0.000001372 0.000001279 4 8 -0.000000595 0.000002424 0.000001047 5 7 0.000001839 0.000000296 0.000002567 6 7 0.000003475 0.000000824 -0.000002325 7 7 0.000004255 0.000000769 0.000003945 8 7 0.000001475 0.000000547 0.000005618 9 7 0.000000147 0.000003630 -0.000001464 10 6 -0.000000042 -0.000000929 0.000001053 11 6 -0.000000515 -0.000000831 -0.000002333 12 6 -0.000001857 -0.000000324 0.000001832 13 6 0.000000524 0.000001400 -0.000003669 14 6 0.000000057 -0.000000285 -0.000004057 15 6 -0.000001486 -0.000003114 0.000003699 16 6 -0.000003340 -0.000002018 0.000001848 17 6 0.000000677 0.000002102 0.000001834 18 6 -0.000003473 -0.000000310 -0.000003622 19 6 0.000003390 -0.000000482 0.000002930 20 6 -0.000002126 0.000001739 0.000001766 21 6 -0.000001819 -0.000004732 0.000003533 22 6 0.000002717 -0.000003994 -0.000000562 23 6 -0.000001158 0.000001418 -0.000003533 24 6 0.000001012 -0.000000255 -0.000001351 25 6 -0.000005137 -0.000002360 0.000006031 26 6 0.000001642 -0.000000982 -0.000001556 27 6 -0.000000670 0.000001367 -0.000002238 28 6 -0.000000540 -0.000001013 0.000000056 29 6 0.000000132 0.000001948 -0.000000054 30 6 0.000000430 0.000002629 -0.000003496 31 6 -0.000001846 0.000000315 0.000000183 32 1 0.000001035 -0.000001069 -0.000002194 33 1 0.000000328 -0.000001738 0.000000797 34 1 0.000001146 -0.000002001 0.000000822 35 1 -0.000000171 0.000002212 -0.000001991 36 1 0.000000147 0.000001614 -0.000002626 37 1 -0.000000064 0.000000925 -0.000003765 38 1 -0.000000860 0.000001327 0.000001829 39 1 -0.000000162 0.000003018 0.000000988 40 1 -0.000000303 -0.000001628 -0.000000391 41 1 -0.000000765 0.000003492 0.000000785 42 1 0.000000544 -0.000002272 0.000003741 43 1 0.000000940 -0.000003937 -0.000002162 44 1 0.000000187 0.000000814 0.000005919 45 1 0.000000423 -0.000002247 -0.000002549 46 1 -0.000000092 0.000001945 -0.000000350 47 1 0.000000405 -0.000000891 -0.000002251 48 1 -0.000000695 0.000003430 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006031 RMS 0.000002193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002866 RMS 0.000000665 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.02D-09 DEPred=-9.13D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.94D-04 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00271 0.00444 0.00516 0.00743 Eigenvalues --- 0.00891 0.00973 0.01338 0.01406 0.01525 Eigenvalues --- 0.01665 0.01790 0.01801 0.02048 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02178 0.02183 Eigenvalues --- 0.02185 0.02197 0.02204 0.02209 0.02214 Eigenvalues --- 0.02236 0.02254 0.02273 0.02281 0.02296 Eigenvalues --- 0.02413 0.02501 0.02588 0.02800 0.03162 Eigenvalues --- 0.04021 0.04871 0.04997 0.05225 0.05577 Eigenvalues --- 0.05644 0.05718 0.05827 0.06700 0.07169 Eigenvalues --- 0.07578 0.08086 0.08501 0.09271 0.12590 Eigenvalues --- 0.14841 0.15494 0.15925 0.15953 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16066 0.16160 0.16405 0.17109 Eigenvalues --- 0.17450 0.19300 0.20391 0.21369 0.22007 Eigenvalues --- 0.22525 0.22749 0.23470 0.23928 0.24125 Eigenvalues --- 0.24259 0.24673 0.24873 0.24980 0.25067 Eigenvalues --- 0.25220 0.25333 0.25994 0.26030 0.27396 Eigenvalues --- 0.28401 0.28457 0.29398 0.30269 0.31424 Eigenvalues --- 0.31920 0.32847 0.33512 0.34042 0.34522 Eigenvalues --- 0.34539 0.34571 0.34655 0.34888 0.35213 Eigenvalues --- 0.35468 0.35479 0.35541 0.35571 0.35610 Eigenvalues --- 0.35647 0.35719 0.35895 0.36103 0.36275 Eigenvalues --- 0.37088 0.39880 0.40239 0.41901 0.42633 Eigenvalues --- 0.43104 0.43622 0.44469 0.45808 0.46410 Eigenvalues --- 0.46701 0.47029 0.47287 0.47559 0.47636 Eigenvalues --- 0.48180 0.49215 0.49424 0.51554 0.52633 Eigenvalues --- 0.53095 0.53545 0.55091 0.56794 0.61275 Eigenvalues --- 0.63835 0.66649 1.30327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.12820027D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19519204D-03 Quartic linear search produced a step of 0.00983. Iteration 1 RMS(Cart)= 0.00006687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29697 -0.00000 -0.00000 -0.00001 -0.00001 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65947 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74169 -0.00000 0.00000 -0.00000 -0.00000 2.74169 R9 2.53506 0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44954 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00001 -0.00001 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00001 2.56153 R15 2.18835 0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93965 0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00001 0.00001 2.89472 R19 2.89270 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63353 0.00000 0.00000 0.00001 0.00001 2.63354 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R30 2.63068 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64718 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64599 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71739 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09776 -0.00000 0.00000 -0.00000 -0.00000 2.09776 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26364 -0.00000 -0.00000 -0.00001 -0.00001 2.26363 A6 1.95024 -0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00001 -0.00001 1.79318 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87170 0.00000 -0.00000 0.00000 0.00000 1.87171 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92844 0.00000 -0.00000 -0.00000 -0.00000 1.92844 A15 1.94091 0.00000 -0.00000 0.00000 0.00000 1.94091 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 -0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 -0.00000 -0.00000 -0.00000 1.88200 A21 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A25 1.95332 0.00000 -0.00000 -0.00000 -0.00000 1.95332 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13233 0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 -0.00001 -0.00001 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91869 -0.00000 0.00000 -0.00000 -0.00000 1.91869 A33 1.90311 0.00000 -0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11386 0.00000 -0.00000 0.00000 0.00000 2.11386 A38 2.18056 -0.00000 0.00000 -0.00000 -0.00000 2.18056 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 0.00000 -0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11470 0.00000 -0.00000 0.00000 0.00000 2.11470 A50 2.12631 -0.00000 0.00000 -0.00000 -0.00000 2.12631 A51 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 A52 2.12471 0.00000 -0.00000 0.00000 0.00000 2.12471 A53 2.09154 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A55 2.13960 0.00000 0.00000 0.00001 0.00001 2.13961 A56 2.21844 -0.00000 -0.00000 -0.00001 -0.00001 2.21843 A57 1.92127 -0.00000 -0.00000 -0.00001 -0.00001 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10974 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06668 -0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00097 0.00000 -0.00000 0.00000 0.00000 2.00098 A67 2.12475 -0.00000 0.00000 -0.00001 -0.00001 2.12474 A68 2.15745 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07703 0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 0.00000 -0.00000 0.00000 0.00000 2.10071 A75 2.08687 -0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 0.00000 -0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 0.00000 0.00000 0.00000 0.00000 2.08729 A79 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10318 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 -0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 0.00000 -0.00000 0.00000 0.00000 3.14165 A85 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 D1 0.00624 -0.00000 0.00000 -0.00002 -0.00002 0.00622 D2 -3.13809 -0.00000 0.00000 -0.00002 -0.00002 -3.13811 D3 -0.00617 0.00000 -0.00000 0.00003 0.00003 -0.00615 D4 3.12652 0.00000 0.00000 0.00002 0.00002 3.12654 D5 -2.89924 -0.00000 0.00000 0.00001 0.00001 -2.89923 D6 -0.82038 -0.00000 0.00000 0.00001 0.00001 -0.82036 D7 1.30182 -0.00000 0.00000 0.00001 0.00001 1.30182 D8 3.02904 -0.00000 0.00000 -0.00004 -0.00004 3.02900 D9 0.01409 -0.00000 0.00000 -0.00002 -0.00002 0.01407 D10 -1.01999 0.00000 -0.00000 -0.00001 -0.00002 -1.02001 D11 1.05723 -0.00000 -0.00000 -0.00001 -0.00001 1.05722 D12 3.12670 -0.00000 -0.00000 -0.00001 -0.00001 3.12668 D13 1.96636 -0.00000 -0.00000 -0.00004 -0.00004 1.96632 D14 -2.23960 -0.00000 -0.00000 -0.00004 -0.00004 -2.23964 D15 -0.17014 -0.00000 -0.00000 -0.00004 -0.00004 -0.17017 D16 -0.01990 -0.00000 -0.00000 -0.00001 -0.00001 -0.01991 D17 3.12874 0.00000 -0.00000 0.00001 0.00001 3.12875 D18 -3.01913 0.00000 0.00000 0.00002 0.00002 -3.01911 D19 0.12951 0.00000 -0.00000 0.00004 0.00004 0.12955 D20 -0.00439 0.00000 -0.00000 0.00001 0.00001 -0.00437 D21 3.14007 0.00000 -0.00000 0.00001 0.00001 3.14007 D22 -0.00058 0.00000 -0.00000 0.00001 0.00001 -0.00057 D23 -3.13484 -0.00000 -0.00000 -0.00001 -0.00001 -3.13485 D24 -0.00412 0.00000 -0.00000 0.00004 0.00004 -0.00408 D25 3.13226 -0.00000 -0.00000 -0.00001 -0.00001 3.13226 D26 0.01603 0.00000 -0.00000 0.00003 0.00003 0.01607 D27 -3.13300 0.00000 -0.00000 0.00001 0.00001 -3.13299 D28 -0.00730 -0.00000 0.00000 -0.00005 -0.00005 -0.00735 D29 3.13961 0.00000 -0.00000 0.00000 0.00000 3.13962 D30 -0.92776 0.00000 0.00000 0.00001 0.00001 -0.92775 D31 1.22533 -0.00000 0.00000 0.00001 0.00001 1.22534 D32 -3.00830 -0.00000 0.00000 0.00001 0.00001 -3.00829 D33 -2.99384 0.00000 0.00000 0.00001 0.00001 -2.99383 D34 -0.84075 0.00000 0.00000 0.00001 0.00001 -0.84074 D35 1.20881 0.00000 0.00000 0.00001 0.00001 1.20881 D36 1.16618 -0.00000 0.00000 0.00001 0.00001 1.16619 D37 -2.96391 -0.00000 0.00000 0.00001 0.00001 -2.96390 D38 -0.91436 -0.00000 0.00000 0.00001 0.00001 -0.91435 D39 1.29072 -0.00000 -0.00000 -0.00000 -0.00000 1.29072 D40 -0.78972 -0.00000 -0.00000 -0.00001 -0.00001 -0.78972 D41 -2.90092 -0.00000 -0.00000 -0.00001 -0.00001 -2.90092 D42 -2.94474 -0.00000 -0.00000 -0.00000 -0.00000 -2.94474 D43 1.25801 0.00000 -0.00000 -0.00000 -0.00000 1.25800 D44 -0.85319 -0.00000 -0.00000 -0.00000 -0.00000 -0.85320 D45 -0.83204 0.00000 -0.00000 0.00000 0.00000 -0.83204 D46 -2.91248 0.00000 -0.00000 -0.00000 -0.00000 -2.91248 D47 1.25951 0.00000 -0.00000 -0.00000 -0.00000 1.25951 D48 -3.04227 0.00000 -0.00000 -0.00001 -0.00001 -3.04228 D49 0.10070 0.00000 -0.00000 -0.00002 -0.00002 0.10068 D50 1.18266 0.00000 -0.00000 -0.00001 -0.00001 1.18265 D51 -1.95756 0.00000 -0.00000 -0.00002 -0.00002 -1.95758 D52 -0.93613 -0.00000 -0.00000 -0.00001 -0.00001 -0.93614 D53 2.20684 -0.00000 -0.00000 -0.00002 -0.00002 2.20682 D54 1.10632 0.00000 0.00000 0.00003 0.00003 1.10635 D55 -0.99477 0.00000 0.00000 0.00003 0.00003 -0.99474 D56 -3.08722 -0.00000 0.00000 0.00003 0.00003 -3.08719 D57 -1.06257 0.00000 0.00000 0.00003 0.00003 -1.06254 D58 3.11952 0.00000 0.00000 0.00003 0.00003 3.11955 D59 1.02707 -0.00000 0.00000 0.00003 0.00003 1.02710 D60 -3.12858 0.00000 0.00000 0.00003 0.00003 -3.12855 D61 1.05351 0.00000 0.00000 0.00003 0.00003 1.05354 D62 -1.03894 0.00000 0.00000 0.00003 0.00003 -1.03891 D63 1.86195 -0.00000 0.00000 0.00001 0.00001 1.86196 D64 -1.28270 -0.00000 0.00000 0.00001 0.00001 -1.28268 D65 -2.25687 0.00000 0.00000 0.00001 0.00001 -2.25686 D66 0.88167 0.00000 0.00000 0.00001 0.00001 0.88168 D67 -0.17294 -0.00000 0.00000 0.00001 0.00001 -0.17294 D68 2.96559 0.00000 0.00000 0.00001 0.00001 2.96561 D69 0.00767 0.00000 -0.00000 0.00000 0.00000 0.00767 D70 3.14054 0.00000 -0.00000 -0.00000 -0.00000 3.14054 D71 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D72 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D73 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 D74 0.00757 -0.00000 0.00000 0.00000 0.00000 0.00758 D75 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 -0.00000 -0.00000 -0.00000 -3.13272 D77 3.13600 -0.00000 -0.00000 -0.00001 -0.00001 3.13600 D78 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D79 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D81 0.00142 0.00000 -0.00000 0.00000 0.00000 0.00142 D82 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D85 0.00523 -0.00000 0.00000 -0.00003 -0.00003 0.00520 D86 -3.12654 -0.00000 -0.00000 -0.00002 -0.00002 -3.12655 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 0.00710 0.00000 -0.00000 0.00001 0.00001 0.00710 D89 -2.95651 -0.00000 -0.00000 -0.00012 -0.00012 -2.95663 D90 0.18516 -0.00000 -0.00000 -0.00012 -0.00012 0.18504 D91 0.19335 -0.00000 -0.00000 -0.00014 -0.00015 0.19320 D92 -2.94817 -0.00000 -0.00000 -0.00014 -0.00015 -2.94831 D93 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 -0.00000 0.00000 0.00000 -0.00225 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13341 0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02125 -0.00000 -0.00000 -0.00001 -0.00001 0.02124 D103 0.00810 -0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12042 -0.00000 -0.00000 -0.00001 -0.00001 -3.12043 D105 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12425 0.00000 0.00000 0.00001 0.00001 3.12426 D112 -0.01075 0.00000 0.00000 0.00001 0.00001 -0.01074 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.322587D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757123 -1.551636 2.612932 2 9 0 -3.555087 -0.922836 1.741022 3 9 0 -6.939280 -0.986395 -1.489653 4 8 0 -0.783678 0.305860 -1.222823 5 7 0 -2.202663 2.004551 0.783837 6 7 0 1.568927 -1.037413 0.238780 7 7 0 -1.993810 2.742311 -0.326113 8 7 0 -3.828229 3.466660 0.764740 9 7 0 8.696023 0.782088 -1.730401 10 6 0 -1.506533 -0.179926 -0.117352 11 6 0 -0.867717 -1.538444 0.290335 12 6 0 -1.386808 0.833834 1.046004 13 6 0 -2.976354 -0.397668 -0.489762 14 6 0 -0.783190 -2.491351 -0.904669 15 6 0 0.498398 -1.350264 0.899341 16 6 0 -3.934558 -0.763572 0.453689 17 6 0 -3.420704 -0.238508 -1.803002 18 6 0 2.668649 -0.933040 1.066940 19 6 0 -5.270126 -0.967475 0.153984 20 6 0 -4.752614 -0.434144 -2.157520 21 6 0 -3.305172 2.438907 1.412661 22 6 0 2.415539 -1.174315 2.389864 23 6 0 -5.652279 -0.795346 -1.167845 24 6 0 3.973389 -0.574177 0.479876 25 6 0 -2.992402 3.608004 -0.292993 26 6 0 5.157648 -0.666745 1.223306 27 6 0 4.033510 -0.131284 -0.847737 28 6 0 6.374796 -0.316774 0.660794 29 6 0 5.246247 0.219693 -1.421562 30 6 0 6.420270 0.128652 -0.665890 31 6 0 7.680872 0.490599 -1.255512 32 1 0 -1.519942 -1.970050 1.056758 33 1 0 -0.342314 1.143717 1.130148 34 1 0 -1.717454 0.407336 1.992910 35 1 0 -0.124256 -2.073223 -1.666324 36 1 0 -1.773030 -2.650753 -1.338307 37 1 0 -0.383652 -3.455814 -0.584223 38 1 0 -1.025752 1.241012 -1.342382 39 1 0 -2.695478 0.037599 -2.559368 40 1 0 -5.980267 -1.247197 0.921865 41 1 0 -5.094515 -0.311599 -3.178014 42 1 0 -3.673081 1.985968 2.322852 43 1 0 3.094740 -1.143871 3.228894 44 1 0 -3.114080 4.364773 -1.054546 45 1 0 5.135035 -1.026003 2.246343 46 1 0 3.116486 -0.063963 -1.420994 47 1 0 7.289152 -0.391596 1.238403 48 1 0 5.289822 0.564636 -2.448506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444185 0.000000 3 F 8.739869 4.679108 0.000000 4 O 4.531818 4.239668 6.295439 0.000000 5 N 4.975177 3.363755 6.045664 2.987600 0.000000 6 N 2.561260 5.340916 8.682147 3.078216 4.876015 7 N 5.885881 4.488199 6.301963 2.864403 1.349036 8 N 7.044471 4.505043 5.881379 4.817714 2.186457 9 N 9.345423 12.847071 15.736842 9.505217 11.251540 10 C 3.802654 2.863921 5.661126 1.407329 2.463469 11 C 2.834561 3.115353 6.351141 2.387084 3.818172 12 C 3.569618 2.875826 6.369673 2.406263 1.450837 13 C 4.989710 2.363711 4.129306 2.416642 2.826890 14 C 3.953372 4.140451 6.364317 2.815246 5.007902 15 C 1.744672 4.161954 7.820406 2.981618 4.308579 16 C 5.224486 1.351513 3.585328 3.725913 3.281915 17 C 6.219246 3.611990 3.610803 2.754424 3.634099 18 C 2.535090 6.260142 9.942399 4.323939 5.695547 19 C 6.535703 2.337101 2.342642 4.862633 4.317289 20 C 7.373140 4.107495 2.352135 4.144118 4.593589 21 C 5.819564 3.386974 5.776059 4.225353 1.341496 22 C 1.715364 6.011041 10.129097 5.047516 5.832006 23 C 7.479752 3.588310 1.340310 4.991889 4.852663 24 C 3.981170 7.641335 11.096635 5.128677 6.699690 25 C 7.008939 4.998234 6.174005 4.080098 2.086699 26 C 4.698799 8.731860 12.401532 6.498374 7.842393 27 C 4.972760 8.056987 11.024762 4.851503 6.790705 28 C 6.074041 10.006837 13.503237 7.428286 8.886871 29 C 6.290229 9.421825 12.245258 6.033814 7.970932 30 C 6.756128 10.315357 13.431288 7.227616 8.942912 31 C 8.189864 11.714256 14.696434 8.466629 10.204668 32 H 2.789583 2.388868 6.068032 3.304291 4.042034 33 H 3.266854 3.868556 7.410850 2.536391 2.078910 34 H 3.216447 2.282477 6.429478 3.350101 2.061159 35 H 4.400104 4.970312 6.903403 2.508299 5.191465 36 H 4.818923 3.955210 5.429837 3.119890 5.134192 37 H 3.892179 4.677686 7.063575 3.836408 5.915740 38 H 5.159655 4.537307 6.320826 0.973346 2.547336 39 H 6.418630 4.489400 4.494743 2.348040 3.910088 40 H 6.953043 2.580256 2.608283 5.832342 4.986302 41 H 8.325528 5.190411 2.590188 4.773609 5.424355 42 H 5.676751 2.968769 5.834225 4.872703 2.128625 43 H 2.451557 6.817831 11.089231 6.079608 6.629732 44 H 7.964955 5.997374 6.592152 4.683361 3.127456 45 H 4.424567 8.705413 12.639158 6.988572 8.072484 46 H 4.904317 7.432758 10.098219 3.922667 6.118282 47 H 6.775133 10.868871 14.499805 8.468451 9.800138 48 H 7.116328 9.899350 12.364305 6.201344 8.286056 6 7 8 9 10 6 N 0.000000 7 N 5.224798 0.000000 8 N 7.049299 2.253827 0.000000 9 N 7.614706 10.958423 13.049504 0.000000 10 C 3.212564 2.969931 4.412024 10.373984 0.000000 11 C 2.488157 4.469111 5.834446 10.046560 1.555591 12 C 3.590202 2.427641 3.601586 10.458230 1.547721 13 C 4.647540 3.294183 4.151204 11.797262 1.531821 14 C 2.992302 5.402920 6.896165 10.062441 2.546719 15 C 1.296245 4.945908 6.476155 8.869246 2.534384 16 C 5.514484 4.082378 4.242986 12.910883 2.561648 17 C 5.450096 3.619739 4.526328 12.159851 2.551255 18 C 1.380627 6.098141 7.852268 6.862654 4.404755 19 C 6.839937 4.972650 4.702515 14.200887 3.854672 20 C 6.787346 4.588563 4.960883 13.510273 3.842389 21 C 6.100791 2.198877 1.322750 12.516093 3.526235 22 C 2.315741 6.492985 7.947598 7.761996 4.759999 23 C 7.360911 5.158287 5.022623 14.445710 4.320820 24 C 2.460518 6.874313 8.790606 5.387769 5.526450 25 C 6.532106 1.322008 1.355502 12.110790 4.072723 26 C 3.739733 8.072529 9.901582 4.831521 6.815106 27 C 2.841787 6.697629 8.795012 4.832429 5.588193 28 C 4.877887 8.964684 10.882412 3.509046 7.920832 29 C 4.226077 7.744807 9.882754 3.508935 6.889172 30 C 5.070864 8.817222 10.872936 2.596000 7.951749 31 C 6.474843 9.976646 12.058100 1.158023 9.281887 32 H 3.328665 4.933885 5.913652 10.941136 2.140854 33 H 3.033926 2.720963 4.204902 9.487099 2.159559 34 H 3.995570 3.302475 3.914491 11.065441 2.200584 35 H 2.751217 5.336738 7.093645 9.271150 2.809729 36 H 4.032214 5.491668 6.787444 11.024482 2.768887 37 H 3.215364 6.409055 7.848915 10.085337 3.494320 38 H 3.797848 2.055199 4.152994 9.740332 1.936728 39 H 5.212526 3.577043 4.908287 11.445861 2.724766 40 H 7.582938 5.776284 5.184246 15.051445 4.715224 41 H 7.523480 5.203276 5.605714 13.909373 4.717903 42 H 6.400222 3.226301 2.155048 13.071837 3.916583 43 H 3.358604 7.323512 8.675054 7.725173 5.770465 44 H 7.265457 2.101905 2.150911 12.360055 4.910889 45 H 4.092379 8.463933 10.135052 5.635985 7.100234 46 H 2.469289 5.932037 8.091465 5.651793 4.804709 47 H 5.842713 9.921818 11.777379 3.488641 8.902075 48 H 4.861391 7.892916 10.093837 3.487860 7.223509 11 12 13 14 15 11 C 0.000000 12 C 2.543264 0.000000 13 C 2.521165 2.530184 0.000000 14 C 1.530755 3.902093 3.060331 0.000000 15 C 1.507505 2.888909 3.861470 2.489780 0.000000 16 C 3.167432 3.064894 1.393607 3.842067 4.493764 17 C 3.548188 3.661077 1.395485 3.583125 4.888561 18 C 3.670900 4.423687 5.880136 4.269750 2.216338 19 C 4.441374 4.372708 2.449588 4.855465 5.829062 20 C 4.722700 4.816532 2.436770 4.643065 6.144656 21 C 4.797929 2.528007 3.431252 6.003154 5.393372 22 C 3.914126 4.505159 6.161813 4.777071 2.434758 23 C 5.056730 5.074406 2.789000 5.162724 6.512451 24 C 4.939842 5.570880 7.019279 5.312021 3.585223 25 C 5.598257 3.473739 4.010533 6.515895 6.179949 26 C 6.159166 6.716627 8.316790 6.568944 4.720250 27 C 5.224685 5.822161 7.024051 5.364118 4.127373 28 C 7.354162 7.855875 9.422012 7.643050 5.971353 29 C 6.588034 7.103764 8.298226 6.631067 5.513023 30 C 7.537130 8.023610 9.413000 7.668851 6.301246 31 C 8.921045 9.361496 10.721560 8.980839 7.721405 32 H 1.095027 2.807063 2.642961 2.159110 2.117218 33 H 2.859252 1.092738 3.455162 4.189101 2.641970 34 H 2.721557 1.089888 2.897674 4.203713 3.032334 35 H 2.160380 4.171540 3.510876 1.090479 2.737336 36 H 2.170092 4.239865 2.691544 1.092352 3.443505 37 H 2.162286 4.697344 4.010398 1.092020 2.722557 38 H 3.227401 2.449601 2.686462 3.765761 3.750076 39 H 3.734358 3.917310 2.133452 3.576375 4.908123 40 H 5.159634 5.044399 3.426059 5.647455 6.479524 41 H 5.603608 5.735978 3.423553 5.339189 6.998881 42 H 4.941930 2.860909 3.752059 6.230148 5.527935 43 H 4.948927 5.362891 7.158450 5.825838 3.494339 44 H 6.457772 4.456828 4.797790 7.243062 7.037707 45 H 6.334161 6.887252 8.583456 6.863054 4.839211 46 H 4.580023 5.212655 6.172621 4.622367 3.727319 47 H 8.291478 8.764187 10.409957 8.611878 6.866465 48 H 7.059708 7.540654 8.549408 6.971655 6.150827 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633788 6.767508 0.000000 19 C 1.383886 2.789543 7.991172 0.000000 20 C 2.756111 1.392099 8.106859 2.428026 0.000000 21 C 3.401710 4.185975 6.868485 4.129013 4.805799 22 C 6.651407 7.246903 1.368359 8.006959 8.521089 23 C 2.362403 2.386089 8.616905 1.386687 1.385396 24 C 7.910258 7.745761 1.475050 9.257616 9.116939 25 C 4.533858 4.154422 7.383630 5.130577 4.786832 26 C 9.125235 9.106594 2.508084 10.486771 10.473651 27 C 8.098371 7.515939 2.484280 9.394696 8.888376 28 C 10.321109 10.100903 3.778924 11.674094 11.479368 29 C 9.421813 8.687433 3.763702 10.699805 10.047206 30 C 10.453324 9.913254 4.266679 11.770261 11.286054 31 C 11.807309 11.138956 5.704640 13.108815 12.500413 32 H 2.765801 3.845694 4.315065 3.985479 4.810484 33 H 4.123054 4.471063 3.658252 5.449162 5.722687 34 H 2.942070 4.210359 4.678881 4.230039 5.210216 35 H 4.552807 3.775108 4.070757 5.569218 4.934526 36 H 3.383032 2.957989 5.335191 4.158129 3.802944 37 H 4.575409 4.589137 4.290369 5.533030 5.540179 38 H 3.963002 2.852533 4.917309 5.013107 4.166545 39 H 3.354953 1.083641 6.547221 3.873147 2.148449 40 H 2.153603 3.872172 8.655835 1.082675 3.413326 41 H 3.839147 2.167405 8.869754 3.400474 1.083200 42 H 3.334983 4.694109 7.093339 3.997170 5.205388 43 H 7.566864 8.281949 2.213605 8.913875 9.544534 44 H 5.408131 4.673799 8.124499 5.877239 5.189503 45 H 9.248784 9.498317 2.735452 10.613613 10.840199 46 H 7.329469 6.550668 2.673139 8.580918 7.912157 47 H 11.257256 11.134388 4.655278 12.619155 12.511524 48 H 9.760946 8.771259 4.633783 10.983298 10.096175 21 22 23 24 25 21 C 0.000000 22 C 6.836434 0.000000 23 C 4.756923 8.825565 0.000000 24 C 7.932604 2.536753 9.768182 0.000000 25 C 2.091380 7.701566 5.218218 8.161507 0.000000 26 C 9.016666 3.022855 11.071977 1.401331 9.327163 27 C 8.097626 3.766671 9.713802 1.400830 7.978312 28 C 10.092614 4.404631 12.174706 2.421930 10.200881 29 C 9.278173 4.948044 10.948632 2.421955 8.979402 30 C 10.209891 5.203194 12.118258 2.791769 10.042078 31 C 11.472063 6.616981 13.395307 4.229746 11.160799 32 H 4.769970 4.230647 4.837871 5.697186 5.924918 33 H 3.245899 3.816531 6.102169 4.690341 3.888574 34 H 2.642880 4.443065 5.188416 5.969785 4.134624 35 H 6.321210 4.869421 5.695656 4.862510 6.510656 36 H 5.984975 5.798555 4.303506 6.374895 6.461547 37 H 6.875359 4.678237 5.931032 5.331036 7.535776 38 H 3.771071 5.621917 5.057862 5.622005 3.251397 39 H 4.681349 7.217072 3.372360 7.354254 4.239388 40 H 4.580870 8.523490 2.163015 9.986169 5.828910 41 H 5.642812 9.388634 2.141470 9.781410 5.301463 42 H 1.081184 6.860260 4.882407 8.271602 3.152296 43 H 7.556049 1.079913 9.796077 2.941713 8.487479 44 H 3.135696 8.551149 5.751706 8.773818 1.080494 45 H 9.161754 2.727317 11.317068 2.161938 9.694199 46 H 7.451957 4.030738 8.802854 2.146604 7.216248 47 H 10.967307 5.068591 13.169422 3.406316 11.137878 48 H 9.607051 5.890270 11.100415 3.406657 9.083147 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790869 1.386792 2.428503 0.000000 30 C 2.407474 2.407750 1.400200 1.399164 0.000000 31 C 3.721645 3.722401 2.455588 2.455273 1.437977 32 H 6.805626 6.152153 8.075703 7.531159 8.391604 33 H 5.791030 4.968449 6.890057 6.212653 7.070264 34 H 7.000927 6.436845 8.233066 7.758026 8.565596 35 H 6.182770 4.661354 7.123079 5.844627 6.977101 36 H 7.650650 6.348566 8.708095 7.583973 8.677984 37 H 6.461584 5.534732 7.555147 6.775415 7.690801 38 H 6.961087 5.265358 7.823523 6.355102 7.558983 39 H 8.745073 6.945320 9.631452 8.024883 9.310768 40 H 11.157103 10.229979 12.392797 11.561921 12.577250 41 H 11.162643 9.422502 12.094691 10.502321 11.793848 42 H 9.285886 8.598078 10.441498 9.833350 10.689150 43 H 2.916441 4.304132 4.247116 5.302361 5.277102 44 H 9.946169 8.446617 10.719050 9.338708 10.440287 45 H 1.084520 3.404000 2.134005 3.875262 3.386172 46 H 3.394409 1.083554 3.874834 2.148568 3.394447 47 H 2.149242 3.875429 1.084103 3.409186 2.156837 48 H 3.875045 2.150601 3.409076 1.084204 2.155393 31 32 33 34 35 31 C 0.000000 32 H 9.800835 0.000000 33 H 8.395799 3.329825 0.000000 34 H 9.944230 2.562685 1.782590 0.000000 35 H 8.225690 3.061660 4.268080 4.699090 0.000000 36 H 9.962490 2.502748 4.747444 4.522389 1.777525 37 H 9.003408 2.488266 4.908815 4.831622 1.774764 38 H 8.739334 4.038689 2.567092 3.506799 3.449896 39 H 10.467755 4.299873 4.513691 4.670810 3.444456 40 H 13.942296 4.520532 6.127509 4.696402 6.455533 41 H 12.944113 5.784577 6.577357 6.217705 5.485618 42 H 11.998045 4.678577 3.636749 2.534841 6.707065 43 H 6.619214 5.166820 4.631537 5.204912 5.932014 44 H 11.470859 6.865046 4.778157 5.186411 7.124684 45 H 4.587413 6.826057 5.996243 7.005377 6.638206 46 H 4.600929 5.591858 4.464315 5.936652 3.820957 47 H 2.674196 8.951237 7.785125 9.073397 8.137808 48 H 2.673170 8.067490 6.697988 8.297761 6.073084 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800757 0.000000 39 H 3.093402 4.631379 2.391075 0.000000 40 H 4.977870 6.202289 5.988758 4.955757 0.000000 41 H 4.459644 6.229452 4.725990 2.502008 4.297547 42 H 6.205921 6.991740 4.582276 5.346768 4.211796 43 H 6.842894 5.655453 6.600204 8.272029 9.364230 44 H 7.148184 8.296869 3.768534 4.600451 6.604198 45 H 7.950528 6.661230 7.481551 9.248948 11.196120 46 H 5.532240 4.945281 4.343647 5.923270 9.467837 47 H 9.688466 8.460693 8.857962 10.691123 13.300741 48 H 7.839333 7.199158 6.447283 8.003441 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128525 0.000000 43 H 10.430966 7.511339 0.000000 44 H 5.504515 4.168694 9.340368 0.000000 45 H 11.600764 9.309175 2.267621 10.392509 0.000000 46 H 8.400534 8.019777 4.773692 7.652970 4.295280 47 H 13.147865 11.269401 4.703304 11.666529 2.461429 48 H 10.446742 10.252789 6.322204 9.327901 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484816 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894029 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7513809238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2454 940. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2821 2507. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 5 cycles NFock= 5 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 0.000001745 -0.000003955 -0.000002031 2 9 0.000000226 -0.000002510 0.000000000 3 9 0.000000985 0.000001397 0.000001020 4 8 -0.000000910 0.000001777 0.000001684 5 7 0.000003387 -0.000000991 0.000003841 6 7 0.000001529 0.000000071 -0.000003058 7 7 -0.000001754 -0.000001376 0.000003179 8 7 -0.000002449 -0.000003159 0.000003153 9 7 0.000000485 0.000003209 -0.000001568 10 6 -0.000000995 0.000000255 -0.000000411 11 6 0.000000075 -0.000001722 -0.000002222 12 6 -0.000001440 -0.000001263 0.000001926 13 6 0.000001708 0.000000986 -0.000000309 14 6 0.000000133 0.000001258 -0.000002901 15 6 -0.000001183 -0.000001336 0.000000453 16 6 -0.000002094 -0.000001160 -0.000000335 17 6 -0.000000078 0.000001879 0.000000986 18 6 -0.000000159 -0.000001955 -0.000002169 19 6 0.000002450 -0.000000687 0.000002451 20 6 -0.000000457 0.000002311 0.000001297 21 6 -0.000000785 -0.000001669 0.000004539 22 6 0.000000361 -0.000001876 -0.000001914 23 6 -0.000002104 0.000000993 -0.000001776 24 6 0.000000225 -0.000000085 -0.000001467 25 6 0.000001283 0.000003182 0.000006943 26 6 0.000000238 -0.000001403 -0.000001352 27 6 -0.000000155 0.000001132 -0.000000828 28 6 0.000001023 -0.000000376 -0.000001277 29 6 -0.000000507 0.000002362 -0.000001400 30 6 -0.000000280 0.000001541 -0.000001780 31 6 -0.000001556 0.000001314 0.000000067 32 1 0.000000809 -0.000001101 -0.000002440 33 1 0.000000198 -0.000001571 0.000000817 34 1 0.000001185 -0.000002042 0.000001124 35 1 -0.000000193 0.000002019 -0.000002356 36 1 0.000000032 0.000001569 -0.000002591 37 1 0.000000109 0.000000719 -0.000003775 38 1 -0.000000757 0.000001086 0.000001832 39 1 -0.000000579 0.000002932 0.000000552 40 1 -0.000000257 -0.000001570 -0.000000534 41 1 -0.000000771 0.000003435 0.000000818 42 1 0.000001154 -0.000002894 0.000003630 43 1 0.000000592 -0.000003742 -0.000001852 44 1 -0.000000352 0.000000878 0.000005861 45 1 0.000000564 -0.000002178 -0.000002690 46 1 -0.000000407 0.000001926 -0.000000538 47 1 0.000000233 -0.000000911 -0.000002323 48 1 -0.000000509 0.000003301 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006943 RMS 0.000001910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001885 RMS 0.000000458 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= -3.42D-10 DEPred=-4.32D-10 R= 7.90D-01 Trust test= 7.90D-01 RLast= 3.22D-04 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00095 0.00266 0.00444 0.00518 0.00738 Eigenvalues --- 0.00839 0.00936 0.01343 0.01345 0.01513 Eigenvalues --- 0.01558 0.01794 0.01807 0.02053 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02183 Eigenvalues --- 0.02187 0.02198 0.02205 0.02210 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02297 Eigenvalues --- 0.02432 0.02501 0.02554 0.02798 0.03962 Eigenvalues --- 0.04627 0.04882 0.05194 0.05488 0.05645 Eigenvalues --- 0.05715 0.05818 0.05929 0.06681 0.07130 Eigenvalues --- 0.07576 0.08142 0.08458 0.09250 0.12522 Eigenvalues --- 0.14784 0.15512 0.15936 0.15984 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16018 0.16056 0.16177 0.16609 0.17107 Eigenvalues --- 0.17402 0.19356 0.20344 0.21849 0.22031 Eigenvalues --- 0.22533 0.22753 0.23428 0.23947 0.24096 Eigenvalues --- 0.24302 0.24616 0.24880 0.24955 0.25033 Eigenvalues --- 0.25234 0.25375 0.25986 0.26124 0.27459 Eigenvalues --- 0.28319 0.28598 0.29402 0.30735 0.31530 Eigenvalues --- 0.32340 0.33047 0.33904 0.34048 0.34523 Eigenvalues --- 0.34568 0.34595 0.34787 0.34900 0.35168 Eigenvalues --- 0.35467 0.35479 0.35526 0.35573 0.35622 Eigenvalues --- 0.35702 0.35853 0.35938 0.36148 0.36432 Eigenvalues --- 0.37073 0.39886 0.39941 0.41907 0.42648 Eigenvalues --- 0.43027 0.43749 0.44329 0.45809 0.46253 Eigenvalues --- 0.46723 0.46898 0.47258 0.47536 0.47608 Eigenvalues --- 0.48062 0.49319 0.49692 0.50758 0.52723 Eigenvalues --- 0.53225 0.53782 0.55237 0.56787 0.61067 Eigenvalues --- 0.64221 0.66232 1.30506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.31763028D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.45544752D-04 Quartic linear search produced a step of -0.16236. Iteration 1 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00001 -0.00001 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65947 -0.00000 -0.00000 0.00000 -0.00000 2.65947 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74169 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60900 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56152 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00001 0.00000 2.63354 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 -0.00000 0.00000 0.00000 2.58583 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R45 2.62066 0.00000 -0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 -0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09776 0.00000 0.00000 -0.00000 -0.00000 2.09776 A4 1.91329 -0.00000 -0.00000 0.00000 0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00001 -0.00000 2.26363 A6 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 0.00000 1.87171 A10 1.90139 -0.00000 0.00000 -0.00001 -0.00000 1.90139 A11 1.92937 -0.00000 0.00000 -0.00001 -0.00001 1.92937 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A14 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A15 1.94091 0.00000 -0.00000 0.00000 0.00000 1.94091 A16 1.94873 0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 -0.00000 0.00000 0.00000 1.91126 A20 1.88200 0.00000 0.00000 -0.00000 -0.00000 1.88200 A21 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89396 -0.00000 0.00000 -0.00001 -0.00001 1.89395 A25 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91764 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91869 -0.00000 0.00000 -0.00000 -0.00000 1.91869 A33 1.90312 0.00000 -0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89563 A36 1.98876 -0.00000 -0.00000 0.00000 0.00000 1.98876 A37 2.11386 0.00000 -0.00000 0.00001 0.00001 2.11387 A38 2.18056 -0.00000 0.00000 -0.00001 -0.00001 2.18055 A39 2.07456 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.434894D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551661 2.612933 2 9 0 -3.555101 -0.922820 1.741024 3 9 0 -6.939267 -0.986368 -1.489676 4 8 0 -0.783675 0.305881 -1.222804 5 7 0 -2.202672 2.004552 0.783860 6 7 0 1.568932 -1.037414 0.238784 7 7 0 -1.993826 2.742316 -0.326088 8 7 0 -3.828299 3.466595 0.764725 9 7 0 8.696022 0.782078 -1.730421 10 6 0 -1.506529 -0.179916 -0.117336 11 6 0 -0.867713 -1.538437 0.290342 12 6 0 -1.386806 0.833843 1.046023 13 6 0 -2.976348 -0.397652 -0.489756 14 6 0 -0.783184 -2.491336 -0.904669 15 6 0 0.498403 -1.350264 0.899350 16 6 0 -3.934562 -0.763556 0.453689 17 6 0 -3.420688 -0.238487 -1.802998 18 6 0 2.668655 -0.933048 1.066939 19 6 0 -5.270126 -0.967454 0.153972 20 6 0 -4.752596 -0.434119 -2.157527 21 6 0 -3.305209 2.438869 1.412664 22 6 0 2.415553 -1.174330 2.389864 23 6 0 -5.652269 -0.795321 -1.167861 24 6 0 3.973396 -0.574185 0.479871 25 6 0 -2.992444 3.607981 -0.292979 26 6 0 5.157651 -0.666706 1.223315 27 6 0 4.033520 -0.131342 -0.847759 28 6 0 6.374797 -0.316738 0.660800 29 6 0 5.246257 0.219632 -1.421587 30 6 0 6.420275 0.128639 -0.665902 31 6 0 7.680875 0.490585 -1.255526 32 1 0 -1.519937 -1.970047 1.056761 33 1 0 -0.342313 1.143733 1.130156 34 1 0 -1.717440 0.407343 1.992932 35 1 0 -0.124235 -2.073209 -1.666312 36 1 0 -1.773020 -2.650724 -1.338319 37 1 0 -0.383660 -3.455806 -0.584224 38 1 0 -1.025763 1.241029 -1.342362 39 1 0 -2.695453 0.037621 -2.559357 40 1 0 -5.980277 -1.247175 0.921844 41 1 0 -5.094489 -0.311570 -3.178024 42 1 0 -3.673119 1.985919 2.322848 43 1 0 3.094758 -1.143896 3.228891 44 1 0 -3.114134 4.364743 -1.054537 45 1 0 5.135034 -1.025921 2.246367 46 1 0 3.116500 -0.064057 -1.421025 47 1 0 7.289150 -0.391521 1.238419 48 1 0 5.289834 0.564537 -2.448544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444218 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531825 4.239668 6.295431 0.000000 5 N 4.975202 3.363738 6.045651 2.987596 0.000000 6 N 2.561258 5.340933 8.682144 3.078220 4.876029 7 N 5.885906 4.488180 6.301937 2.864399 1.349036 8 N 7.044501 4.504971 5.881269 4.817688 2.186458 9 N 9.345423 12.847086 15.736824 9.505214 11.251559 10 C 3.802663 2.863923 5.661124 1.407329 2.463466 11 C 2.834563 3.115368 6.351143 2.387086 3.818172 12 C 3.569640 2.875829 6.369675 2.406260 1.450836 13 C 4.989724 2.363713 4.129304 2.416637 2.826881 14 C 3.953367 4.140466 6.364317 2.815250 5.007902 15 C 1.744669 4.161973 7.820410 2.981624 4.308588 16 C 5.224510 1.351513 3.585326 3.725911 3.281901 17 C 6.219253 3.611990 3.610803 2.754415 3.634091 18 C 2.535089 6.260163 9.942399 4.323939 5.695564 19 C 6.535726 2.337100 2.342641 4.862627 4.317274 20 C 7.373152 4.107496 2.352134 4.144109 4.593581 21 C 5.819591 3.386919 5.776002 4.225335 1.341497 22 C 1.715364 6.011070 10.129108 5.047519 5.832027 23 C 7.479770 3.588312 1.340309 4.991880 4.852651 24 C 3.981170 7.641355 11.096631 5.128678 6.699709 25 C 7.008966 4.998191 6.173940 4.080086 2.086698 26 C 4.698797 8.731876 12.401530 6.498367 7.842390 27 C 4.972762 8.057010 11.024754 4.851514 6.790752 28 C 6.074038 10.006852 13.503231 7.428279 8.886872 29 C 6.290231 9.421847 12.245247 6.033824 7.970977 30 C 6.756128 10.315376 13.431277 7.227617 8.942933 31 C 8.189863 11.714273 14.696421 8.466628 10.204690 32 H 2.789586 2.388889 6.068040 3.304292 4.042034 33 H 3.266890 3.868567 7.410847 2.536378 2.078909 34 H 3.216464 2.282496 6.429500 3.350099 2.061159 35 H 4.400087 4.970329 6.903411 2.508312 5.191471 36 H 4.818925 3.955227 5.429834 3.119882 5.134183 37 H 3.892172 4.677695 7.063566 3.836416 5.915739 38 H 5.159671 4.537296 6.320801 0.973346 2.547332 39 H 6.418628 4.489400 4.494744 2.348028 3.910082 40 H 6.953076 2.580260 2.608278 5.832338 4.986288 41 H 8.325536 5.190412 2.590189 4.773599 5.424348 42 H 5.676778 2.968706 5.834172 4.872686 2.128626 43 H 2.451558 6.817862 11.089245 6.079611 6.629756 44 H 7.964981 5.997328 6.592069 4.683345 3.127455 45 H 4.424561 8.705427 12.639159 6.988559 8.072461 46 H 4.904321 7.432784 10.098209 3.922692 6.118353 47 H 6.775129 10.868885 14.499800 8.468440 9.800125 48 H 7.116331 9.899373 12.364290 6.201359 8.286116 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049313 2.253828 0.000000 9 N 7.614705 10.958446 13.049559 0.000000 10 C 3.212567 2.969929 4.411993 10.373983 0.000000 11 C 2.488156 4.469112 5.834419 10.046557 1.555592 12 C 3.590213 2.427640 3.601583 10.458238 1.547722 13 C 4.647541 3.294167 4.151138 11.797256 1.531821 14 C 2.992294 5.402919 6.896125 10.062428 2.546721 15 C 1.296247 4.945920 6.476157 8.869247 2.534388 16 C 5.514493 4.082358 4.242901 12.910886 2.561650 17 C 5.450089 3.619722 4.526254 12.159831 2.551253 18 C 1.380625 6.098160 7.852299 6.862655 4.404756 19 C 6.839942 4.972624 4.702411 14.200884 3.854671 20 C 6.787340 4.588542 4.960792 13.510251 3.842389 21 C 6.100802 2.198877 1.322750 12.516129 3.526213 22 C 2.315741 6.493007 7.947638 7.761995 4.760004 23 C 7.360910 5.158262 5.022518 14.445695 4.320820 24 C 2.460518 6.874336 8.790647 5.387768 5.526453 25 C 6.532123 1.322010 1.355500 12.110831 4.072709 26 C 3.739737 8.072528 9.901604 4.831521 6.815101 27 C 2.841784 6.697683 8.795081 4.832427 5.588204 28 C 4.877890 8.964687 10.882443 3.509048 7.920827 29 C 4.226075 7.744860 9.882828 3.508932 6.889182 30 C 5.070864 8.817249 10.872989 2.595999 7.951751 31 C 6.474843 9.976673 12.058156 1.158023 9.281888 32 H 3.328664 4.933884 5.913619 10.941134 2.140854 33 H 3.033942 2.720958 4.204917 9.487107 2.159556 34 H 3.995573 3.302475 3.914490 11.065441 2.200588 35 H 2.751195 5.336746 7.093621 9.271123 2.809737 36 H 4.032204 5.491653 6.787382 11.024460 2.768883 37 H 3.215365 6.409056 7.848875 10.085339 3.494321 38 H 3.797864 2.055194 4.152971 9.740346 1.936726 39 H 5.212511 3.577030 4.908230 11.445832 2.724762 40 H 7.582950 5.776259 5.184141 15.051450 4.715226 41 H 7.523470 5.203256 5.605626 13.909343 4.717902 42 H 6.400232 3.226302 2.155047 13.071873 3.916561 43 H 3.358604 7.323538 8.675105 7.725174 5.770471 44 H 7.265473 2.101903 2.150911 12.360101 4.910872 45 H 4.092385 8.463911 10.135053 5.635986 7.100224 46 H 2.469282 5.932121 8.091553 5.651791 4.804729 47 H 5.842717 9.921807 11.777398 3.488644 8.902068 48 H 4.861388 7.892988 10.093928 3.487856 7.223524 11 12 13 14 15 11 C 0.000000 12 C 2.543270 0.000000 13 C 2.521168 2.530187 0.000000 14 C 1.530756 3.902099 3.060333 0.000000 15 C 1.507506 2.888919 3.861475 2.489779 0.000000 16 C 3.167441 3.064899 1.393610 3.842076 4.493776 17 C 3.548186 3.661078 1.395484 3.583121 4.888560 18 C 3.670899 4.423698 5.880137 4.269742 2.216337 19 C 4.441380 4.372711 2.449587 4.855470 5.829071 20 C 4.722700 4.816534 2.436769 4.643062 6.144657 21 C 4.797911 2.528003 3.431210 6.003129 5.393374 22 C 3.914128 4.505175 6.161821 4.777067 2.434758 23 C 5.056733 5.074409 2.788999 5.162724 6.512457 24 C 4.939842 5.570892 7.019279 5.312012 3.585224 25 C 5.598246 3.473737 4.010496 6.515879 6.179957 26 C 6.159169 6.716621 8.316787 6.568951 4.720254 27 C 5.224680 5.822193 7.024055 5.364089 4.127374 28 C 7.354164 7.855871 9.422008 7.643053 5.971355 29 C 6.588029 7.103793 8.298228 6.631041 5.513024 30 C 7.537129 8.023622 9.412998 7.668839 6.301248 31 C 8.921042 9.361506 10.721557 8.980827 7.721407 32 H 1.095027 2.807069 2.642967 2.159111 2.117217 33 H 2.859260 1.092738 3.455160 4.189106 2.641988 34 H 2.721564 1.089888 2.897690 4.203721 3.032337 35 H 2.160378 4.171546 3.510887 1.090479 2.737325 36 H 2.170093 4.239865 2.691541 1.092352 3.443505 37 H 2.162285 4.697350 4.010395 1.092020 2.722560 38 H 3.227403 2.449599 2.686446 3.765763 3.750088 39 H 3.734350 3.917306 2.133450 3.576365 4.908116 40 H 5.159645 5.044406 3.426061 5.647465 6.479539 41 H 5.603606 5.735979 3.423553 5.339183 6.998879 42 H 4.941909 2.860907 3.752019 6.230121 5.527935 43 H 4.948930 5.362907 7.158460 5.825834 3.494339 44 H 6.457758 4.456823 4.797746 7.243039 7.037714 45 H 6.334168 6.887231 8.583451 6.863074 4.839215 46 H 4.580013 5.212707 6.172629 4.622320 3.727318 47 H 8.291482 8.764174 10.409951 8.611889 6.866469 48 H 7.059701 7.540693 8.549411 6.971618 6.150827 16 17 18 19 20 16 C 0.000000 17 C 2.373268 0.000000 18 C 6.633798 6.767500 0.000000 19 C 1.383885 2.789543 7.991179 0.000000 20 C 2.756113 1.392100 8.106854 2.428027 0.000000 21 C 3.401653 4.185935 6.868508 4.128951 4.805752 22 C 6.651426 7.246903 1.368360 8.006977 8.521093 23 C 2.362403 2.386088 8.616906 1.386689 1.385394 24 C 7.910268 7.745751 1.475052 9.257622 9.116930 25 C 4.533810 4.154379 7.383656 5.130517 4.786779 26 C 9.125242 9.106582 2.508085 10.486777 10.473642 27 C 8.098382 7.515929 2.484282 9.394700 8.888364 28 C 10.321115 10.100888 3.778924 11.674097 11.479356 29 C 9.421823 8.687421 3.763703 10.699807 10.047191 30 C 10.453331 9.913239 4.266680 11.770263 11.286039 31 C 11.807314 11.138940 5.704640 13.108814 12.500395 32 H 2.765814 3.845696 4.315064 3.985491 4.810489 33 H 4.123059 4.471053 3.658271 5.449164 5.722681 34 H 2.942092 4.210372 4.678883 4.230061 5.210234 35 H 4.552822 3.775115 4.070733 5.569230 4.934535 36 H 3.383040 2.957977 5.335181 4.158135 3.802934 37 H 4.575411 4.589128 4.290370 5.533027 5.540170 38 H 3.962987 2.852510 4.917323 5.013086 4.166521 39 H 3.354954 1.083641 6.547204 3.873147 2.148451 40 H 2.153603 3.872172 8.655851 1.082675 3.413325 41 H 3.839149 2.167406 8.869744 3.400475 1.083201 42 H 3.334925 4.694072 7.093362 3.997108 5.205346 43 H 7.566885 8.281951 2.213607 8.913896 9.544540 44 H 5.408077 4.673745 8.124525 5.877169 5.189434 45 H 9.248790 9.498305 2.735453 10.613619 10.840191 46 H 7.329483 6.550661 2.673139 8.580923 7.912146 47 H 11.257261 11.134373 4.655279 12.619158 12.511511 48 H 9.760957 8.771247 4.633784 10.983299 10.096158 21 22 23 24 25 21 C 0.000000 22 C 6.836464 0.000000 23 C 4.756867 8.825576 0.000000 24 C 7.932634 2.536754 9.768180 0.000000 25 C 2.091378 7.701596 5.218157 8.161540 0.000000 26 C 9.016675 3.022850 11.071975 1.401331 9.327173 27 C 8.097681 3.766675 9.713797 1.400831 7.978377 28 C 10.092629 4.404627 12.174701 2.421929 10.200898 29 C 9.278230 4.948047 10.948624 2.421954 8.979469 30 C 10.209927 5.203194 12.118249 2.791769 10.042120 31 C 11.472100 6.616980 13.395296 4.229745 11.160843 32 H 4.769947 4.230651 4.837880 5.697187 5.924903 33 H 3.245911 3.816557 6.102167 4.690357 3.888577 34 H 2.642880 4.443071 5.188438 5.969787 4.134623 35 H 6.321197 4.869401 5.695665 4.862484 6.510652 36 H 5.984936 5.798554 4.303504 6.374882 6.461511 37 H 6.875333 4.678239 5.931024 5.331038 7.535760 38 H 3.771055 5.621932 5.057838 5.622022 3.251385 39 H 4.681318 7.217062 3.372360 7.354234 4.239357 40 H 4.580809 8.523517 2.163014 9.986183 5.828849 41 H 5.642770 9.388635 2.141469 9.781395 5.301411 42 H 1.081183 6.860291 4.882355 8.271631 3.152294 43 H 7.556087 1.079913 9.796091 2.941714 8.487516 44 H 3.135695 8.551180 5.751629 8.773853 1.080494 45 H 9.161743 2.727306 11.317068 2.161939 9.694186 46 H 7.452031 4.030745 8.802848 2.146604 7.216339 47 H 10.967310 5.068586 13.169417 3.406316 11.137880 48 H 9.607123 5.890275 11.100404 3.406657 9.083235 26 27 28 29 30 26 C 0.000000 27 C 2.416533 0.000000 28 C 1.385765 2.791361 0.000000 29 C 2.790869 1.386792 2.428503 0.000000 30 C 2.407474 2.407750 1.400202 1.399163 0.000000 31 C 3.721644 3.722400 2.455589 2.455272 1.437976 32 H 6.805632 6.152148 8.075707 7.531155 8.391604 33 H 5.791025 4.968489 6.890053 6.212686 7.070278 34 H 7.000912 6.436867 8.233053 7.758044 8.565598 35 H 6.182760 4.661310 7.123065 5.844587 6.977074 36 H 7.650654 6.348531 8.708093 7.583939 8.677966 37 H 6.461610 5.534708 7.555168 6.775395 7.690802 38 H 6.961089 5.265395 7.823527 6.355137 7.559001 39 H 8.745051 6.945301 9.631428 8.024862 9.310744 40 H 11.157117 10.229991 12.392808 11.561931 12.577260 41 H 11.162629 9.422482 12.094672 10.502298 11.793826 42 H 9.285897 8.598130 10.441515 9.833404 10.689187 43 H 2.916432 4.304139 4.247109 5.302367 5.277103 44 H 9.946181 8.446686 10.719069 9.338780 10.440334 45 H 1.084520 3.404001 2.134005 3.875262 3.386172 46 H 3.394409 1.083553 3.874834 2.148568 3.394447 47 H 2.149242 3.875430 1.084103 3.409186 2.156838 48 H 3.875046 2.150601 3.409077 1.084205 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395810 3.329837 0.000000 34 H 9.944231 2.562696 1.782590 0.000000 35 H 8.225663 3.061659 4.268080 4.699096 0.000000 36 H 9.962470 2.502755 4.747441 4.522400 1.777525 37 H 9.003409 2.488260 4.908825 4.831628 1.774765 38 H 8.739351 4.038689 2.567083 3.506798 3.449908 39 H 10.467729 4.299870 4.513674 4.670817 3.444458 40 H 13.942303 4.520550 6.127518 4.696428 6.455549 41 H 12.944087 5.784581 6.577348 6.217723 5.485624 42 H 11.998082 4.678551 3.636765 2.534842 6.707048 43 H 6.619214 5.166825 4.631564 5.204920 5.931994 44 H 11.470908 6.865028 4.778157 5.186409 7.124675 45 H 4.587412 6.826067 5.996220 7.005347 6.638207 46 H 4.600928 5.591849 4.464378 5.936690 3.820893 47 H 2.674196 8.951244 7.785110 9.073375 8.137802 48 H 2.673170 8.067483 6.698033 8.297790 6.073034 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962846 4.800763 0.000000 39 H 3.093382 4.631368 2.391052 0.000000 40 H 4.977881 6.202291 5.988739 4.955757 0.000000 41 H 4.459631 6.229441 4.725965 2.502010 4.297546 42 H 6.205883 6.991708 4.582261 5.346739 4.211732 43 H 6.842894 5.655454 6.600221 8.272021 9.364261 44 H 7.148140 8.296847 3.768518 4.600409 6.604126 45 H 7.950546 6.661274 7.481542 9.248926 11.196136 46 H 5.532187 4.945231 4.343706 5.923254 9.467848 47 H 9.688473 8.460725 8.857959 10.691097 13.300754 48 H 7.839287 7.199124 6.447329 8.003420 11.901984 41 42 43 44 45 41 H 0.000000 42 H 6.128487 0.000000 43 H 10.430968 7.511379 0.000000 44 H 5.504444 4.168693 9.340407 0.000000 45 H 11.600753 9.309167 2.267597 10.392498 0.000000 46 H 8.400514 8.019845 4.773703 7.653064 4.295280 47 H 13.147847 11.269407 4.703293 11.666534 2.461430 48 H 10.446716 10.252855 6.322212 9.327996 4.959406 46 47 48 46 H 0.000000 47 H 4.958920 0.000000 48 H 2.484816 4.301745 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894044 0.0617517 0.0598289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7523586028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2819 2631. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000001808 -0.000002827 -0.000000630 2 9 0.000000619 -0.000002492 -0.000000086 3 9 0.000000412 0.000001377 0.000000666 4 8 -0.000000110 0.000001360 0.000001651 5 7 0.000002522 -0.000000967 0.000004310 6 7 -0.000000117 0.000000622 -0.000002721 7 7 -0.000001782 0.000001121 0.000005112 8 7 0.000000355 -0.000000589 0.000006266 9 7 0.000000349 0.000002909 -0.000001353 10 6 -0.000001249 0.000000364 -0.000000934 11 6 0.000000349 -0.000001443 -0.000001938 12 6 -0.000000461 -0.000002177 0.000001921 13 6 0.000001159 0.000000268 0.000001872 14 6 -0.000000005 0.000001972 -0.000002344 15 6 -0.000000400 -0.000001719 -0.000002141 16 6 -0.000000458 -0.000000762 -0.000001361 17 6 -0.000000570 0.000001793 0.000000451 18 6 0.000001615 -0.000001657 -0.000001162 19 6 0.000000959 -0.000000711 0.000001216 20 6 0.000000208 0.000002585 0.000000824 21 6 -0.000002215 -0.000002884 0.000003105 22 6 -0.000000395 -0.000002693 -0.000002754 23 6 -0.000001599 0.000000702 0.000000046 24 6 -0.000000333 -0.000000002 -0.000001663 25 6 0.000000126 0.000000042 0.000002603 26 6 -0.000000538 -0.000001518 -0.000001441 27 6 0.000000039 0.000000922 0.000000004 28 6 0.000001636 0.000000104 -0.000002380 29 6 -0.000000574 0.000002508 -0.000001817 30 6 -0.000000546 0.000000918 -0.000000556 31 6 -0.000001051 0.000001934 -0.000000486 32 1 0.000000307 -0.000001151 -0.000002287 33 1 0.000000232 -0.000001539 0.000001118 34 1 0.000000918 -0.000002323 0.000001238 35 1 -0.000000228 0.000001897 -0.000002572 36 1 -0.000000075 0.000001471 -0.000002674 37 1 0.000000225 0.000000593 -0.000003864 38 1 -0.000000366 0.000001255 0.000001665 39 1 -0.000000950 0.000002780 0.000000447 40 1 -0.000000010 -0.000001550 -0.000000412 41 1 -0.000000734 0.000003432 0.000000894 42 1 0.000001133 -0.000003285 0.000003576 43 1 0.000000497 -0.000003847 -0.000001807 44 1 -0.000000491 0.000001173 0.000006145 45 1 0.000000649 -0.000002214 -0.000002678 46 1 -0.000000560 0.000001947 -0.000000670 47 1 0.000000158 -0.000000951 -0.000002291 48 1 -0.000000459 0.000003251 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001467 RMS 0.000000328 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.44D-10 DEPred=-2.43D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.73D-04 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00262 0.00442 0.00519 0.00643 Eigenvalues --- 0.00768 0.00936 0.01271 0.01370 0.01492 Eigenvalues --- 0.01544 0.01795 0.01820 0.02055 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02180 0.02183 Eigenvalues --- 0.02187 0.02198 0.02207 0.02210 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02281 0.02298 Eigenvalues --- 0.02442 0.02498 0.02518 0.02797 0.04025 Eigenvalues --- 0.04868 0.05121 0.05205 0.05613 0.05653 Eigenvalues --- 0.05715 0.05812 0.06679 0.06773 0.06988 Eigenvalues --- 0.07686 0.08413 0.08503 0.09268 0.12427 Eigenvalues --- 0.14811 0.15688 0.15937 0.15988 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16018 Eigenvalues --- 0.16027 0.16062 0.16140 0.16638 0.17219 Eigenvalues --- 0.17415 0.19390 0.20338 0.21984 0.22298 Eigenvalues --- 0.22694 0.23250 0.23430 0.23927 0.24064 Eigenvalues --- 0.24295 0.24513 0.24891 0.24930 0.25003 Eigenvalues --- 0.25241 0.25402 0.25975 0.26266 0.27505 Eigenvalues --- 0.28635 0.28820 0.29411 0.30893 0.31631 Eigenvalues --- 0.32521 0.33396 0.33906 0.34155 0.34523 Eigenvalues --- 0.34570 0.34623 0.34682 0.34896 0.35271 Eigenvalues --- 0.35469 0.35482 0.35521 0.35600 0.35627 Eigenvalues --- 0.35696 0.35893 0.35951 0.36159 0.36498 Eigenvalues --- 0.37173 0.39908 0.40363 0.41909 0.42626 Eigenvalues --- 0.43144 0.43912 0.44710 0.45877 0.46618 Eigenvalues --- 0.46776 0.46975 0.47261 0.47503 0.47603 Eigenvalues --- 0.48019 0.49360 0.50205 0.51388 0.52837 Eigenvalues --- 0.53337 0.53826 0.55371 0.56716 0.61268 Eigenvalues --- 0.65001 0.65517 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.73644033D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04836440D-03 Quartic linear search produced a step of -0.04133. Iteration 1 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60900 0.00000 0.00000 -0.00000 -0.00000 2.60900 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56152 0.00000 0.00000 0.00000 0.00000 2.56152 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58583 -0.00000 -0.00000 0.00000 0.00000 2.58583 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R45 2.62066 0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94091 0.00000 -0.00000 0.00000 0.00000 1.94091 A16 1.94873 -0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A19 1.91126 0.00000 -0.00000 0.00000 0.00000 1.91126 A20 1.88200 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00001 -0.00001 1.89395 A25 1.95332 0.00000 -0.00000 0.00001 0.00001 1.95333 A26 1.91140 -0.00000 -0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 -0.00000 0.00000 0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91869 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89563 0.00000 -0.00000 0.00000 0.00000 1.89563 A36 1.98876 0.00000 -0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 -0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07456 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0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.580316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551665 2.612938 2 9 0 -3.555104 -0.922798 1.741029 3 9 0 -6.939263 -0.986359 -1.489678 4 8 0 -0.783667 0.305873 -1.222798 5 7 0 -2.202655 2.004554 0.783866 6 7 0 1.568927 -1.037420 0.238787 7 7 0 -1.993811 2.742319 -0.326082 8 7 0 -3.828301 3.466578 0.764711 9 7 0 8.696008 0.782095 -1.730424 10 6 0 -1.506526 -0.179918 -0.117332 11 6 0 -0.867716 -1.538442 0.290346 12 6 0 -1.386793 0.833842 1.046027 13 6 0 -2.976345 -0.397649 -0.489754 14 6 0 -0.783185 -2.491339 -0.904667 15 6 0 0.498400 -1.350274 0.899356 16 6 0 -3.934563 -0.763542 0.453692 17 6 0 -3.420681 -0.238493 -1.802998 18 6 0 2.668651 -0.933054 1.066940 19 6 0 -5.270127 -0.967437 0.153974 20 6 0 -4.752589 -0.434123 -2.157529 21 6 0 -3.305208 2.438855 1.412654 22 6 0 2.415550 -1.174332 2.389866 23 6 0 -5.652266 -0.795314 -1.167863 24 6 0 3.973390 -0.574186 0.479873 25 6 0 -2.992441 3.607971 -0.292988 26 6 0 5.157649 -0.666719 1.223310 27 6 0 4.033509 -0.131326 -0.847752 28 6 0 6.374792 -0.316746 0.660793 29 6 0 5.246243 0.219652 -1.421582 30 6 0 6.420264 0.128647 -0.665903 31 6 0 7.680863 0.490597 -1.255528 32 1 0 -1.519944 -1.970050 1.056763 33 1 0 -0.342297 1.143728 1.130146 34 1 0 -1.717417 0.407348 1.992941 35 1 0 -0.124231 -2.073213 -1.666306 36 1 0 -1.773020 -2.650722 -1.338321 37 1 0 -0.383666 -3.455810 -0.584220 38 1 0 -1.025759 1.241018 -1.342365 39 1 0 -2.695444 0.037604 -2.559358 40 1 0 -5.980283 -1.247150 0.921844 41 1 0 -5.094478 -0.311582 -3.178028 42 1 0 -3.673118 1.985905 2.322838 43 1 0 3.094755 -1.143894 3.228893 44 1 0 -3.114129 4.364731 -1.054548 45 1 0 5.135036 -1.025948 2.246357 46 1 0 3.116485 -0.064033 -1.421012 47 1 0 7.289149 -0.391538 1.238406 48 1 0 5.289817 0.564570 -2.448535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531820 4.239666 6.295431 0.000000 5 N 4.975195 3.363728 6.045662 2.987599 0.000000 6 N 2.561259 5.340933 8.682137 3.078207 4.876017 7 N 5.885903 4.488169 6.301944 2.864406 1.349036 8 N 7.044498 4.504937 5.881242 4.817681 2.186460 9 N 9.345421 12.847077 15.736807 9.505194 11.251530 10 C 3.802661 2.863922 5.661123 1.407329 2.463467 11 C 2.834565 3.115374 6.351139 2.387083 3.818173 12 C 3.569635 2.875828 6.369683 2.406259 1.450836 13 C 4.989724 2.363712 4.129304 2.416637 2.826886 14 C 3.953369 4.140479 6.364315 2.815244 5.007903 15 C 1.744668 4.161976 7.820406 2.981619 4.308585 16 C 5.224513 1.351513 3.585325 3.725911 3.281901 17 C 6.219250 3.611990 3.610803 2.754416 3.634105 18 C 2.535089 6.260162 9.942392 4.323926 5.695550 19 C 6.535728 2.337100 2.342641 4.862627 4.317277 20 C 7.373150 4.107496 2.352134 4.144111 4.593595 21 C 5.819586 3.386885 5.775983 4.225328 1.341497 22 C 1.715364 6.011071 10.129103 5.047508 5.832013 23 C 7.479771 3.588312 1.340308 4.991882 4.852661 24 C 3.981170 7.641353 11.096622 5.128663 6.699690 25 C 7.008965 4.998168 6.173925 4.080084 2.086702 26 C 4.698797 8.731877 12.401522 6.498354 7.842377 27 C 4.972761 8.057001 11.024740 4.851493 6.790722 28 C 6.074038 10.006850 13.503221 7.428264 8.886854 29 C 6.290229 9.421837 12.245230 6.033802 7.970944 30 C 6.756127 10.315369 13.431263 7.227597 8.942907 31 C 8.189862 11.714264 14.696405 8.466608 10.204661 32 H 2.789593 2.388898 6.068033 3.304289 4.042035 33 H 3.266890 3.868570 7.410851 2.536366 2.078909 34 H 3.216449 2.282508 6.429521 3.350099 2.061161 35 H 4.400086 4.970339 6.903413 2.508306 5.191471 36 H 4.818929 3.955243 5.429833 3.119875 5.134186 37 H 3.892175 4.677709 7.063562 3.836410 5.915738 38 H 5.159673 4.537291 6.320795 0.973346 2.547338 39 H 6.418625 4.489400 4.494743 2.348032 3.910100 40 H 6.953083 2.580263 2.608274 5.832340 4.986290 41 H 8.325533 5.190412 2.590189 4.773601 5.424365 42 H 5.676771 2.968666 5.834152 4.872676 2.128625 43 H 2.451557 6.817862 11.089240 6.079600 6.629738 44 H 7.964980 5.997306 6.592053 4.683343 3.127458 45 H 4.424562 8.705431 12.639154 6.988550 8.072455 46 H 4.904317 7.432771 10.098192 3.922666 6.118316 47 H 6.775131 10.868886 14.499792 8.468427 9.800112 48 H 7.116329 9.899360 12.364271 6.201335 8.286079 6 7 8 9 10 6 N 0.000000 7 N 5.224806 0.000000 8 N 7.049302 2.253827 0.000000 9 N 7.614703 10.958416 13.049539 0.000000 10 C 3.212560 2.969931 4.411981 10.373969 0.000000 11 C 2.488154 4.469115 5.834408 10.046553 1.555592 12 C 3.590200 2.427640 3.601583 10.458214 1.547724 13 C 4.647534 3.294170 4.151116 11.797241 1.531820 14 C 2.992290 5.402921 6.896110 10.062422 2.546721 15 C 1.296247 4.945920 6.476151 8.869246 2.534386 16 C 5.514490 4.082356 4.242869 12.910875 2.561650 17 C 5.450078 3.619735 4.526239 12.159811 2.551253 18 C 1.380625 6.098150 7.852292 6.862653 4.404749 19 C 6.839937 4.972624 4.702378 14.200871 3.854670 20 C 6.787331 4.588555 4.960772 13.510232 3.842388 21 C 6.100791 2.198876 1.322751 12.516109 3.526200 22 C 2.315742 6.492996 7.947632 7.761994 4.759998 23 C 7.360903 5.158268 5.022491 14.445679 4.320820 24 C 2.460518 6.874319 8.790636 5.387767 5.526443 25 C 6.532114 1.322010 1.355500 12.110807 4.072702 26 C 3.739736 8.072517 9.901603 4.831521 6.815095 27 C 2.841784 6.697654 8.795056 4.832426 5.588189 28 C 4.877889 8.964671 10.882438 3.509047 7.920819 29 C 4.226075 7.744827 9.882801 3.508932 6.889166 30 C 5.070862 8.817223 10.872972 2.595999 7.951738 31 C 6.474841 9.976645 12.058138 1.158023 9.281874 32 H 3.328665 4.933886 5.913606 10.941133 2.140853 33 H 3.033926 2.720954 4.204925 9.487076 2.159553 34 H 3.995556 3.302476 3.914495 11.065410 2.200593 35 H 2.751187 5.336748 7.093607 9.271112 2.809737 36 H 4.032199 5.491655 6.787363 11.024451 2.768882 37 H 3.215365 6.409057 7.848859 10.085341 3.494320 38 H 3.797857 2.055203 4.152967 9.740326 1.936725 39 H 5.212499 3.577051 4.908224 11.445810 2.724763 40 H 7.582949 5.776256 5.184106 15.051441 4.715228 41 H 7.523459 5.203272 5.605612 13.909320 4.717902 42 H 6.400219 3.226300 2.155048 13.071855 3.916547 43 H 3.358605 7.323524 8.675099 7.725173 5.770464 44 H 7.265464 2.101903 2.150913 12.360074 4.910866 45 H 4.092384 8.463908 10.135062 5.635986 7.100221 46 H 2.469281 5.932083 8.091518 5.651791 4.804711 47 H 5.842717 9.921795 11.777399 3.488642 8.902062 48 H 4.861388 7.892948 10.093893 3.487856 7.223507 11 12 13 14 15 11 C 0.000000 12 C 2.543271 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530756 3.902099 3.060334 0.000000 15 C 1.507506 2.888914 3.861473 2.489777 0.000000 16 C 3.167444 3.064903 1.393610 3.842083 4.493777 17 C 3.548180 3.661085 1.395484 3.583113 4.888555 18 C 3.670897 4.423685 5.880131 4.269738 2.216337 19 C 4.441381 4.372716 2.449587 4.855475 5.829070 20 C 4.722695 4.816543 2.436770 4.643056 6.144653 21 C 4.797899 2.528003 3.431189 6.003115 5.393367 22 C 3.914128 4.505162 6.161816 4.777066 2.434757 23 C 5.056731 5.074418 2.789000 5.162724 6.512454 24 C 4.939840 5.570874 7.019270 5.312008 3.585224 25 C 5.598241 3.473738 4.010482 6.515869 6.179955 26 C 6.159167 6.716608 8.316781 6.568944 4.720253 27 C 5.224677 5.822167 7.024040 5.364088 4.127374 28 C 7.354162 7.855855 9.421999 7.643046 5.971355 29 C 6.588026 7.103766 8.298212 6.631039 5.513024 30 C 7.537125 8.023599 9.412984 7.668834 6.301247 31 C 8.921038 9.361482 10.721542 8.980821 7.721405 32 H 1.095026 2.807073 2.642965 2.159111 2.117219 33 H 2.859260 1.092738 3.455159 4.189100 2.641984 34 H 2.721566 1.089888 2.897705 4.203726 3.032327 35 H 2.160378 4.171544 3.510889 1.090479 2.737322 36 H 2.170092 4.239868 2.691542 1.092352 3.443503 37 H 2.162284 4.697349 4.010394 1.092020 2.722558 38 H 3.227402 2.449603 2.686440 3.765755 3.750089 39 H 3.734344 3.917316 2.133451 3.576351 4.908110 40 H 5.159649 5.044413 3.426062 5.647475 6.479542 41 H 5.603599 5.735989 3.423553 5.339172 6.998873 42 H 4.941895 2.860905 3.751998 6.230105 5.527925 43 H 4.948930 5.362892 7.158454 5.825834 3.494338 44 H 6.457752 4.456825 4.797733 7.243029 7.037712 45 H 6.334166 6.887225 8.583447 6.863065 4.839214 46 H 4.580009 5.212675 6.172611 4.622321 3.727317 47 H 8.291481 8.764162 10.409944 8.611881 6.866469 48 H 7.059698 7.540663 8.549393 6.971618 6.150827 16 17 18 19 20 16 C 0.000000 17 C 2.373268 0.000000 18 C 6.633796 6.767490 0.000000 19 C 1.383884 2.789543 7.991175 0.000000 20 C 2.756112 1.392100 8.106845 2.428027 0.000000 21 C 3.401624 4.185922 6.868500 4.128923 4.805738 22 C 6.651425 7.246896 1.368360 8.006975 8.521087 23 C 2.362403 2.386088 8.616900 1.386690 1.385394 24 C 7.910263 7.745739 1.475052 9.257616 9.116919 25 C 4.533790 4.154372 7.383649 5.130496 4.786769 26 C 9.125240 9.106572 2.508086 10.486773 10.473632 27 C 8.098372 7.515911 2.484281 9.394688 8.888347 28 C 10.321111 10.100875 3.778925 11.674091 11.479343 29 C 9.421811 8.687401 3.763702 10.699794 10.047173 30 C 10.453322 9.913222 4.266679 11.770252 11.286022 31 C 11.807304 11.138921 5.704639 13.108802 12.500377 32 H 2.765817 3.845688 4.315067 3.985490 4.810481 33 H 4.123062 4.471053 3.658255 5.449168 5.722682 34 H 2.942110 4.210389 4.678862 4.230081 5.210254 35 H 4.552830 3.775111 4.070723 5.569237 4.934532 36 H 3.383050 2.957966 5.335177 4.158142 3.802926 37 H 4.575417 4.589119 4.290369 5.533031 5.540161 38 H 3.962982 2.852505 4.917317 5.013079 4.166515 39 H 3.354955 1.083641 6.547193 3.873147 2.148450 40 H 2.153604 3.872172 8.655852 1.082675 3.413324 41 H 3.839148 2.167406 8.869733 3.400476 1.083201 42 H 3.334894 4.694059 7.093352 3.997078 5.205331 43 H 7.566883 8.281943 2.213608 8.913894 9.544533 44 H 5.408058 4.673738 8.124518 5.877148 5.189423 45 H 9.248791 9.498297 2.735454 10.613618 10.840184 46 H 7.329469 6.550640 2.673136 8.580908 7.912127 47 H 11.257259 11.134362 4.655280 12.619154 12.511500 48 H 9.760942 8.771226 4.633784 10.983283 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836457 0.000000 23 C 4.756847 8.825573 0.000000 24 C 7.932622 2.536753 9.768172 0.000000 25 C 2.091380 7.701591 5.218141 8.161529 0.000000 26 C 9.016673 3.022851 11.071969 1.401331 9.327169 27 C 8.097657 3.766673 9.713783 1.400831 7.978351 28 C 10.092623 4.404628 12.174692 2.421929 10.200890 29 C 9.278204 4.948045 10.948608 2.421955 8.979440 30 C 10.209910 5.203193 12.118236 2.791768 10.042100 31 C 11.472082 6.616979 13.395281 4.229744 11.160820 32 H 4.769935 4.230656 4.837876 5.697189 5.924896 33 H 3.245922 3.816546 6.102171 4.690335 3.888581 34 H 2.642884 4.443048 5.188460 5.969763 4.134628 35 H 6.321184 4.869395 5.695668 4.862475 6.510643 36 H 5.984920 5.798554 4.303504 6.374877 6.461498 37 H 6.875318 4.678241 5.931022 5.331040 7.535750 38 H 3.771052 5.621928 5.057832 5.622011 3.251384 39 H 4.681314 7.217054 3.372359 7.354220 4.239359 40 H 4.580781 8.523520 2.163013 9.986181 5.828826 41 H 5.642761 9.388627 2.141469 9.781382 5.301407 42 H 1.081183 6.860283 4.882335 8.271619 3.152295 43 H 7.556080 1.079913 9.796088 2.941714 8.487509 44 H 3.135697 8.551174 5.751612 8.773841 1.080495 45 H 9.161749 2.727309 11.317065 2.161938 9.694192 46 H 7.451997 4.030740 8.802832 2.146603 7.216303 47 H 10.967310 5.068589 13.169410 3.406316 11.137878 48 H 9.607090 5.890273 11.100386 3.406658 9.083197 26 27 28 29 30 26 C 0.000000 27 C 2.416533 0.000000 28 C 1.385765 2.791361 0.000000 29 C 2.790870 1.386791 2.428504 0.000000 30 C 2.407474 2.407749 1.400202 1.399163 0.000000 31 C 3.721643 3.722400 2.455587 2.455272 1.437976 32 H 6.805634 6.152148 8.075709 7.531154 8.391604 33 H 5.791011 4.968453 6.890034 6.212649 7.070249 34 H 7.000891 6.436836 8.233029 7.758012 8.565569 35 H 6.182747 4.661304 7.123052 5.844580 6.977063 36 H 7.650647 6.348527 8.708085 7.583933 8.677957 37 H 6.461607 5.534715 7.555166 6.775402 7.690804 38 H 6.961083 5.265374 7.823518 6.355114 7.558983 39 H 8.745039 6.945282 9.631413 8.024841 9.310725 40 H 11.157119 10.229983 12.392807 11.561922 12.577254 41 H 11.162616 9.422464 12.094657 10.502277 11.793806 42 H 9.285894 8.598105 10.441509 9.833379 10.689169 43 H 2.916435 4.304136 4.247112 5.302366 5.277103 44 H 9.946177 8.446658 10.719060 9.338748 10.440311 45 H 1.084520 3.404001 2.134005 3.875263 3.386172 46 H 3.394410 1.083553 3.874834 2.148568 3.394447 47 H 2.149243 3.875430 1.084103 3.409187 2.156837 48 H 3.875047 2.150602 3.409078 1.084205 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395780 3.329843 0.000000 34 H 9.944201 2.562704 1.782589 0.000000 35 H 8.225652 3.061660 4.268068 4.699097 0.000000 36 H 9.962462 2.502756 4.747436 4.522411 1.777525 37 H 9.003411 2.488260 4.908820 4.831630 1.774765 38 H 8.739333 4.038688 2.567079 3.506803 3.449901 39 H 10.467708 4.299861 4.513674 4.670833 3.444448 40 H 13.942296 4.520554 6.127525 4.696450 6.455559 41 H 12.944066 5.784571 6.577348 6.217743 5.485618 42 H 11.998064 4.678535 3.636777 2.534846 6.707034 43 H 6.619213 5.166830 4.631553 5.204894 5.931988 44 H 11.470883 6.865021 4.778159 5.186413 7.124666 45 H 4.587411 6.826070 5.996216 7.005331 6.638191 46 H 4.600928 5.591847 4.464333 5.936656 3.820892 47 H 2.674193 8.951247 7.785097 9.073354 8.137787 48 H 2.673170 8.067482 6.697992 8.297756 6.073030 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962835 4.800757 0.000000 39 H 3.093363 4.631353 2.391051 0.000000 40 H 4.977893 6.202301 5.988734 4.955757 0.000000 41 H 4.459617 6.229428 4.725960 2.502009 4.297544 42 H 6.205866 6.991691 4.582257 5.346734 4.211702 43 H 6.842895 5.655457 6.600215 8.272013 9.364264 44 H 7.148125 8.296837 3.768516 4.600411 6.604103 45 H 7.950537 6.661266 7.481541 9.248917 11.196141 46 H 5.532184 4.945243 4.343677 5.923232 9.467836 47 H 9.688464 8.460722 8.857952 10.691084 13.300755 48 H 7.839282 7.199134 6.447301 8.003397 11.901972 41 42 43 44 45 41 H 0.000000 42 H 6.128477 0.000000 43 H 10.430960 7.511370 0.000000 44 H 5.504439 4.168695 9.340399 0.000000 45 H 11.600743 9.309172 2.267606 10.392503 0.000000 46 H 8.400494 8.019811 4.773698 7.653026 4.295279 47 H 13.147833 11.269407 4.703299 11.666530 2.461431 48 H 10.446693 10.252824 6.322210 9.327955 4.959407 46 47 48 46 H 0.000000 47 H 4.958920 0.000000 48 H 2.484817 4.301745 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894047 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7541131924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000001458 -0.000003092 -0.000000930 2 9 0.000000682 -0.000002431 -0.000000090 3 9 -0.000000073 0.000001379 0.000000482 4 8 -0.000000509 0.000001687 0.000001101 5 7 0.000000405 -0.000000646 0.000003209 6 7 -0.000000460 -0.000000473 -0.000001891 7 7 -0.000000737 0.000000768 0.000003684 8 7 -0.000000495 -0.000001839 0.000006106 9 7 -0.000000132 0.000002711 -0.000001056 10 6 -0.000000695 0.000000313 -0.000000497 11 6 0.000000505 -0.000001167 -0.000001611 12 6 0.000000024 -0.000002115 0.000001179 13 6 0.000000747 0.000000337 0.000001771 14 6 -0.000000049 0.000001615 -0.000002338 15 6 0.000000039 -0.000000814 -0.000002747 16 6 0.000000325 -0.000000715 -0.000000825 17 6 -0.000000690 0.000001979 0.000000308 18 6 0.000001626 -0.000000765 -0.000000815 19 6 -0.000000134 -0.000000649 0.000000082 20 6 0.000000037 0.000002455 0.000000637 21 6 -0.000001287 -0.000001324 0.000003891 22 6 -0.000000053 -0.000002854 -0.000002703 23 6 -0.000000635 0.000000657 0.000000935 24 6 -0.000000227 -0.000000312 -0.000001609 25 6 0.000001286 -0.000000577 0.000004436 26 6 -0.000000544 -0.000001306 -0.000001774 27 6 -0.000000034 0.000000965 -0.000000114 28 6 0.000001089 0.000000052 -0.000002435 29 6 -0.000000450 0.000002343 -0.000001504 30 6 -0.000000447 0.000000889 -0.000000484 31 6 -0.000000391 0.000002269 -0.000001046 32 1 0.000000260 -0.000001429 -0.000002038 33 1 0.000000219 -0.000001420 0.000001363 34 1 0.000000509 -0.000002469 0.000001184 35 1 -0.000000301 0.000001893 -0.000002466 36 1 -0.000000197 0.000001399 -0.000002781 37 1 0.000000198 0.000000552 -0.000003994 38 1 -0.000000294 0.000001521 0.000001786 39 1 -0.000000810 0.000002859 0.000000543 40 1 0.000000286 -0.000001574 -0.000000197 41 1 -0.000000673 0.000003469 0.000000969 42 1 0.000000736 -0.000003306 0.000003546 43 1 0.000000632 -0.000003888 -0.000001907 44 1 -0.000000622 0.000001032 0.000006231 45 1 0.000000642 -0.000002256 -0.000002485 46 1 -0.000000488 0.000001946 -0.000000724 47 1 0.000000212 -0.000000944 -0.000002167 48 1 -0.000000488 0.000003272 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001181 RMS 0.000000228 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -1.39D-10 DEPred=-8.58D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.07D-04 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00085 0.00279 0.00451 0.00514 0.00616 Eigenvalues --- 0.00764 0.00935 0.01292 0.01378 0.01482 Eigenvalues --- 0.01544 0.01795 0.01816 0.02056 0.02085 Eigenvalues --- 0.02099 0.02147 0.02152 0.02180 0.02185 Eigenvalues --- 0.02188 0.02197 0.02205 0.02210 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02300 Eigenvalues --- 0.02448 0.02490 0.02508 0.02806 0.04033 Eigenvalues --- 0.04872 0.05075 0.05216 0.05623 0.05646 Eigenvalues --- 0.05716 0.05805 0.06730 0.06769 0.07048 Eigenvalues --- 0.07760 0.08399 0.08535 0.09276 0.12401 Eigenvalues --- 0.14849 0.15760 0.15938 0.15963 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16020 0.16096 0.16103 0.16463 0.17195 Eigenvalues --- 0.17484 0.19367 0.20304 0.21993 0.22225 Eigenvalues --- 0.22677 0.23076 0.23561 0.23926 0.24109 Eigenvalues --- 0.24285 0.24444 0.24904 0.24976 0.25009 Eigenvalues --- 0.25251 0.25612 0.25973 0.26346 0.27558 Eigenvalues --- 0.28607 0.29088 0.29456 0.30594 0.31590 Eigenvalues --- 0.32872 0.33173 0.33814 0.34098 0.34529 Eigenvalues --- 0.34571 0.34587 0.34682 0.34897 0.35295 Eigenvalues --- 0.35475 0.35482 0.35529 0.35585 0.35632 Eigenvalues --- 0.35685 0.35831 0.35909 0.36121 0.36333 Eigenvalues --- 0.37201 0.39957 0.40444 0.41910 0.42623 Eigenvalues --- 0.43186 0.43851 0.44917 0.45863 0.46647 Eigenvalues --- 0.46724 0.47232 0.47307 0.47543 0.47607 Eigenvalues --- 0.48038 0.49424 0.49878 0.52137 0.52986 Eigenvalues --- 0.53089 0.53652 0.55461 0.56787 0.62553 Eigenvalues --- 0.64574 0.65266 1.30001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.61383269D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13308 0.86692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60900 0.00000 0.00000 0.00000 0.00000 2.60900 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56152 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 0.00000 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1.89563 A36 1.98876 -0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 A41 2.15992 0.00000 -0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A43 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 -0.00000 -0.00000 2.00343 A46 2.07628 -0.00000 -0.00000 -0.00000 -0.00000 2.07628 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 -0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 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0.00000 2.10563 A73 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 -0.00000 -0.00000 0.00000 0.00000 2.10071 A75 2.08687 -0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 -0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08729 -0.00000 0.00000 -0.00000 -0.00000 2.08729 A79 2.10318 0.00000 -0.00000 0.00000 0.00000 2.10319 A80 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 0.00000 -0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 0.00000 -0.00000 0.00000 0.00000 2.09180 A84 3.14166 -0.00000 -0.00000 0.00000 -0.00000 3.14166 A85 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14160 D1 0.00623 0.00000 0.00000 -0.00000 0.00000 0.00623 D2 -3.13810 0.00000 -0.00000 0.00001 0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12654 0.00000 0.00000 0.00000 0.00000 3.12654 D5 -2.89926 0.00000 0.00001 -0.00002 -0.00000 -2.89926 D6 -0.82039 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0.00000 0.00000 -2.94473 D43 1.25802 0.00000 -0.00001 0.00001 0.00000 1.25803 D44 -0.85318 0.00000 -0.00001 0.00001 0.00000 -0.85317 D45 -0.83202 -0.00000 -0.00000 0.00001 0.00000 -0.83201 D46 -2.91245 -0.00000 -0.00001 0.00001 0.00000 -2.91244 D47 1.25954 -0.00000 -0.00001 0.00001 0.00000 1.25954 D48 -3.04226 0.00000 -0.00000 0.00000 0.00000 -3.04226 D49 0.10070 0.00000 -0.00001 0.00001 0.00000 0.10070 D50 1.18266 -0.00000 -0.00001 0.00001 0.00000 1.18266 D51 -1.95756 -0.00000 -0.00001 0.00001 0.00000 -1.95756 D52 -0.93614 -0.00000 -0.00000 0.00000 0.00000 -0.93614 D53 2.20683 -0.00000 -0.00001 0.00001 0.00000 2.20683 D54 1.10637 -0.00000 -0.00000 -0.00000 -0.00000 1.10636 D55 -0.99473 -0.00000 0.00000 -0.00000 -0.00000 -0.99473 D56 -3.08717 -0.00000 -0.00000 -0.00000 -0.00000 -3.08718 D57 -1.06253 0.00000 -0.00000 0.00000 -0.00000 -1.06253 D58 3.11957 0.00000 -0.00000 0.00000 -0.00000 3.11956 D59 1.02712 0.00000 -0.00000 0.00000 -0.00000 1.02712 D60 -3.12853 -0.00000 -0.00000 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0.00000 0.00000 -0.00394 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D81 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D86 -3.12655 -0.00000 -0.00000 0.00000 -0.00000 -3.12655 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 0.00710 -0.00000 0.00000 -0.00001 -0.00000 0.00709 D89 -2.95667 -0.00000 -0.00001 -0.00001 -0.00002 -2.95669 D90 0.18501 -0.00000 -0.00001 -0.00001 -0.00002 0.18498 D91 0.19317 -0.00000 -0.00002 -0.00000 -0.00002 0.19315 D92 -2.94834 -0.00000 -0.00002 -0.00001 -0.00002 -2.94837 D93 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D94 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 -0.00000 0.00000 -0.00225 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14006 -0.00000 -0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 -0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.283249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757135 -1.551662 2.612937 2 9 0 -3.555104 -0.922799 1.741026 3 9 0 -6.939261 -0.986354 -1.489684 4 8 0 -0.783665 0.305879 -1.222795 5 7 0 -2.202655 2.004552 0.783876 6 7 0 1.568928 -1.037423 0.238784 7 7 0 -1.993815 2.742319 -0.326071 8 7 0 -3.828307 3.466570 0.764724 9 7 0 8.696009 0.782085 -1.730427 10 6 0 -1.506525 -0.179916 -0.117331 11 6 0 -0.867716 -1.538442 0.290341 12 6 0 -1.386791 0.833840 1.046031 13 6 0 -2.976344 -0.397644 -0.489754 14 6 0 -0.783184 -2.491335 -0.904674 15 6 0 0.498400 -1.350275 0.899353 16 6 0 -3.934563 -0.763540 0.453689 17 6 0 -3.420679 -0.238486 -1.802999 18 6 0 2.668651 -0.933054 1.066939 19 6 0 -5.270126 -0.967436 0.153970 20 6 0 -4.752586 -0.434115 -2.157531 21 6 0 -3.305210 2.438848 1.412664 22 6 0 2.415547 -1.174329 2.389865 23 6 0 -5.652264 -0.795309 -1.167866 24 6 0 3.973390 -0.574187 0.479873 25 6 0 -2.992447 3.607967 -0.292976 26 6 0 5.157645 -0.666693 1.223318 27 6 0 4.033513 -0.131356 -0.847761 28 6 0 6.374789 -0.316721 0.660801 29 6 0 5.246247 0.219621 -1.421593 30 6 0 6.420264 0.128643 -0.665905 31 6 0 7.680863 0.490590 -1.255530 32 1 0 -1.519945 -1.970052 1.056756 33 1 0 -0.342295 1.143727 1.130146 34 1 0 -1.717410 0.407344 1.992946 35 1 0 -0.124231 -2.073205 -1.666313 36 1 0 -1.773019 -2.650719 -1.338328 37 1 0 -0.383662 -3.455806 -0.584230 38 1 0 -1.025760 1.241024 -1.342361 39 1 0 -2.695442 0.037612 -2.559359 40 1 0 -5.980283 -1.247150 0.921838 41 1 0 -5.094475 -0.311572 -3.178030 42 1 0 -3.673116 1.985895 2.322849 43 1 0 3.094750 -1.143890 3.228894 44 1 0 -3.114139 4.364728 -1.054535 45 1 0 5.135030 -1.025898 2.246374 46 1 0 3.116491 -0.064083 -1.421027 47 1 0 7.289143 -0.391492 1.238420 48 1 0 5.289824 0.564516 -2.448553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444222 0.000000 3 F 8.739885 4.679107 0.000000 4 O 4.531816 4.239665 6.295431 0.000000 5 N 4.975186 3.363724 6.045662 2.987599 0.000000 6 N 2.561259 5.340933 8.682136 3.078208 4.876020 7 N 5.885896 4.488163 6.301939 2.864405 1.349036 8 N 7.044489 4.504927 5.881234 4.817680 2.186460 9 N 9.345422 12.847077 15.736804 9.505193 11.251534 10 C 3.802658 2.863921 5.661123 1.407328 2.463467 11 C 2.834566 3.115374 6.351138 2.387083 3.818173 12 C 3.569627 2.875827 6.369684 2.406257 1.450836 13 C 4.989721 2.363711 4.129304 2.416636 2.826885 14 C 3.953373 4.140480 6.364314 2.815245 5.007903 15 C 1.744669 4.161976 7.820405 2.981618 4.308584 16 C 5.224511 1.351513 3.585325 3.725911 3.281899 17 C 6.219248 3.611989 3.610803 2.754416 3.634106 18 C 2.535089 6.260162 9.942391 4.323925 5.695548 19 C 6.535726 2.337100 2.342641 4.862627 4.317276 20 C 7.373147 4.107495 2.352134 4.144111 4.593596 21 C 5.819577 3.386878 5.775981 4.225327 1.341498 22 C 1.715363 6.011068 10.129100 5.047503 5.832005 23 C 7.479769 3.588313 1.340308 4.991882 4.852662 24 C 3.981170 7.641352 11.096620 5.128661 6.699689 25 C 7.008957 4.998159 6.173916 4.080082 2.086702 26 C 4.698797 8.731873 12.401520 6.498349 7.842364 27 C 4.972761 8.057003 11.024738 4.851497 6.790738 28 C 6.074039 10.006848 13.503219 7.428259 8.886844 29 C 6.290230 9.421839 12.245228 6.033805 7.970960 30 C 6.756127 10.315368 13.431260 7.227596 8.942909 31 C 8.189862 11.714264 14.696402 8.466607 10.204665 32 H 2.789596 2.388899 6.068031 3.304289 4.042034 33 H 3.266885 3.868571 7.410851 2.536361 2.078908 34 H 3.216437 2.282513 6.429528 3.350099 2.061162 35 H 4.400090 4.970340 6.903410 2.508307 5.191471 36 H 4.818932 3.955244 5.429832 3.119878 5.134188 37 H 3.892179 4.677711 7.063562 3.836410 5.915738 38 H 5.159670 4.537289 6.320792 0.973346 2.547340 39 H 6.418623 4.489401 4.494743 2.348034 3.910104 40 H 6.953082 2.580265 2.608274 5.832340 4.986289 41 H 8.325531 5.190411 2.590189 4.773601 5.424367 42 H 5.676758 2.968661 5.834155 4.872675 2.128624 43 H 2.451555 6.817858 11.089237 6.079594 6.629728 44 H 7.964973 5.997296 6.592041 4.683340 3.127458 45 H 4.424563 8.705426 12.639153 6.988542 8.072431 46 H 4.904316 7.432776 10.098190 3.922676 6.118346 47 H 6.775132 10.868882 14.499790 8.468420 9.800095 48 H 7.116330 9.899365 12.364269 6.201342 8.286105 6 7 8 9 10 6 N 0.000000 7 N 5.224810 0.000000 8 N 7.049305 2.253827 0.000000 9 N 7.614703 10.958425 13.049549 0.000000 10 C 3.212561 2.969929 4.411978 10.373969 0.000000 11 C 2.488154 4.469114 5.834405 10.046551 1.555592 12 C 3.590201 2.427640 3.601583 10.458215 1.547724 13 C 4.647534 3.294166 4.151109 11.797239 1.531819 14 C 2.992288 5.402920 6.896107 10.062418 2.546721 15 C 1.296248 4.945920 6.476150 8.869245 2.534386 16 C 5.514490 4.082350 4.242860 12.910874 2.561649 17 C 5.450078 3.619732 4.526235 12.159809 2.551252 18 C 1.380625 6.098150 7.852292 6.862653 4.404749 19 C 6.839937 4.972618 4.702368 14.200870 3.854670 20 C 6.787329 4.588551 4.960767 13.510229 3.842388 21 C 6.100793 2.198876 1.322751 12.516116 3.526199 22 C 2.315742 6.492990 7.947625 7.761995 4.759994 23 C 7.360903 5.158264 5.022483 14.445677 4.320820 24 C 2.460518 6.874321 8.790639 5.387767 5.526443 25 C 6.532118 1.322010 1.355501 12.110817 4.072699 26 C 3.739738 8.072506 9.901591 4.831521 6.815091 27 C 2.841781 6.697674 8.795077 4.832427 5.588193 28 C 4.877890 8.964663 10.882429 3.509047 7.920816 29 C 4.226072 7.744847 9.882822 3.508932 6.889169 30 C 5.070862 8.817228 10.872979 2.595999 7.951738 31 C 6.474840 9.976652 12.058146 1.158023 9.281874 32 H 3.328665 4.933884 5.913601 10.941132 2.140853 33 H 3.033927 2.720952 4.204927 9.487076 2.159551 34 H 3.995553 3.302477 3.914496 11.065407 2.200594 35 H 2.751186 5.336746 7.093604 9.271108 2.809737 36 H 4.032197 5.491655 6.787360 11.024447 2.768884 37 H 3.215360 6.409055 7.848856 10.085332 3.494320 38 H 3.797860 2.055203 4.152966 9.740330 1.936725 39 H 5.212500 3.577052 4.908224 11.445808 2.724765 40 H 7.582950 5.776251 5.184095 15.051441 4.715228 41 H 7.523457 5.203270 5.605608 13.909317 4.717901 42 H 6.400218 3.226300 2.155049 13.071858 3.916546 43 H 3.358605 7.323516 8.675090 7.725177 5.770459 44 H 7.265468 2.101903 2.150913 12.360087 4.910862 45 H 4.092388 8.463886 10.135036 5.635985 7.100214 46 H 2.469275 5.932120 8.091553 5.651792 4.804719 47 H 5.842719 9.921780 11.777382 3.488641 8.902056 48 H 4.861384 7.892981 10.093927 3.487856 7.223513 11 12 13 14 15 11 C 0.000000 12 C 2.543271 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902100 3.060334 0.000000 15 C 1.507506 2.888913 3.861472 2.489776 0.000000 16 C 3.167445 3.064904 1.393610 3.842084 4.493777 17 C 3.548179 3.661087 1.395484 3.583112 4.888553 18 C 3.670898 4.423682 5.880129 4.269738 2.216337 19 C 4.441380 4.372717 2.449588 4.855476 5.829069 20 C 4.722693 4.816544 2.436770 4.643054 6.144651 21 C 4.797898 2.528004 3.431186 6.003114 5.393366 22 C 3.914128 4.505154 6.161813 4.777068 2.434757 23 C 5.056730 5.074419 2.789000 5.162723 6.512453 24 C 4.939840 5.570872 7.019269 5.312007 3.585224 25 C 5.598238 3.473738 4.010475 6.515866 6.179954 26 C 6.159170 6.716597 8.316777 6.568951 4.720255 27 C 5.224673 5.822177 7.024042 5.364075 4.127372 28 C 7.354164 7.855846 9.421996 7.643051 5.971356 29 C 6.588022 7.103775 8.298212 6.631027 5.513022 30 C 7.537124 8.023599 9.412983 7.668830 6.301247 31 C 8.921037 9.361483 10.721541 8.980817 7.721405 32 H 1.095026 2.807073 2.642964 2.159111 2.117219 33 H 2.859260 1.092738 3.455157 4.189099 2.641984 34 H 2.721567 1.089888 2.897710 4.203727 3.032323 35 H 2.160378 4.171544 3.510888 1.090479 2.737323 36 H 2.170091 4.239870 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722556 38 H 3.227402 2.449604 2.686438 3.765756 3.750090 39 H 3.734343 3.917319 2.133452 3.576350 4.908110 40 H 5.159650 5.044414 3.426063 5.647476 6.479543 41 H 5.603597 5.735990 3.423553 5.339170 6.998871 42 H 4.941893 2.860905 3.751998 6.230104 5.527922 43 H 4.948929 5.362883 7.158450 5.825836 3.494337 44 H 6.457750 4.456824 4.797725 7.243025 7.037711 45 H 6.334171 6.887205 8.583442 6.863080 4.839218 46 H 4.580002 5.212695 6.172614 4.622298 3.727312 47 H 8.291483 8.764148 10.409940 8.611890 6.866471 48 H 7.059693 7.540679 8.549396 6.971600 6.150825 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633795 6.767489 0.000000 19 C 1.383883 2.789543 7.991174 0.000000 20 C 2.756112 1.392100 8.106843 2.428027 0.000000 21 C 3.401618 4.185922 6.868498 4.128919 4.805737 22 C 6.651423 7.246892 1.368360 8.006972 8.521084 23 C 2.362403 2.386089 8.616899 1.386690 1.385394 24 C 7.910263 7.745737 1.475052 9.257615 9.116917 25 C 4.533781 4.154366 7.383649 5.130487 4.786762 26 C 9.125237 9.106569 2.508086 10.486771 10.473630 27 C 8.098374 7.515911 2.484280 9.394689 8.888346 28 C 10.321108 10.100872 3.778925 11.674089 11.479340 29 C 9.421812 8.687400 3.763702 10.699794 10.047170 30 C 10.453321 9.913219 4.266679 11.770251 11.286019 31 C 11.807303 11.138919 5.704639 13.108800 12.500374 32 H 2.765816 3.845687 4.315067 3.985488 4.810479 33 H 4.123063 4.471051 3.658253 5.449169 5.722680 34 H 2.942116 4.210394 4.678855 4.230088 5.210260 35 H 4.552829 3.775108 4.070725 5.569236 4.934529 36 H 3.383052 2.957967 5.335177 4.158143 3.802926 37 H 4.575420 4.589118 4.290368 5.533033 5.540161 38 H 3.962980 2.852503 4.917318 5.013077 4.166513 39 H 3.354955 1.083641 6.547192 3.873147 2.148449 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839147 2.167405 8.869731 3.400476 1.083201 42 H 3.334892 4.694062 7.093348 3.997078 5.205334 43 H 7.566879 8.281939 2.213608 8.913890 9.544529 44 H 5.408047 4.673730 8.124519 5.877137 5.189413 45 H 9.248787 9.498294 2.735455 10.613616 10.840182 46 H 7.329472 6.550642 2.673135 8.580909 7.912126 47 H 11.257255 11.134358 4.655281 12.619151 12.511496 48 H 9.760945 8.771226 4.633783 10.983284 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836449 0.000000 23 C 4.756845 8.825570 0.000000 24 C 7.932622 2.536753 9.768170 0.000000 25 C 2.091380 7.701585 5.218132 8.161531 0.000000 26 C 9.016660 3.022851 11.071967 1.401331 9.327158 27 C 8.097674 3.766674 9.713782 1.400830 7.978373 28 C 10.092614 4.404629 12.174690 2.421929 10.200882 29 C 9.278222 4.948047 10.948607 2.421955 8.979462 30 C 10.209914 5.203194 12.118234 2.791768 10.042107 31 C 11.472087 6.616980 13.395279 4.229744 11.160830 32 H 4.769931 4.230657 4.837874 5.697189 5.924892 33 H 3.245924 3.816540 6.102171 4.690333 3.888581 34 H 2.642886 4.443036 5.188467 5.969757 4.134629 35 H 6.321182 4.869398 5.695666 4.862475 6.510640 36 H 5.984919 5.798555 4.303504 6.374877 6.461495 37 H 6.875316 4.678243 5.931023 5.331036 7.535747 38 H 3.771053 5.621925 5.057830 5.622012 3.251383 39 H 4.681316 7.217052 3.372359 7.354220 4.239357 40 H 4.580776 8.523519 2.163012 9.986181 5.828817 41 H 5.642761 9.388623 2.141469 9.781380 5.301401 42 H 1.081183 6.860272 4.882337 8.271616 3.152296 43 H 7.556070 1.079913 9.796084 2.941715 8.487502 44 H 3.135697 8.551168 5.751601 8.773844 1.080495 45 H 9.161724 2.727308 11.317063 2.161938 9.694168 46 H 7.452028 4.030741 8.802832 2.146602 7.216341 47 H 10.967293 5.068589 13.169408 3.406316 11.137861 48 H 9.607119 5.890275 11.100386 3.406658 9.083233 26 27 28 29 30 26 C 0.000000 27 C 2.416533 0.000000 28 C 1.385765 2.791361 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400202 1.399163 0.000000 31 C 3.721643 3.722400 2.455587 2.455272 1.437976 32 H 6.805638 6.152145 8.075711 7.531151 8.391603 33 H 5.790997 4.968465 6.890023 6.212660 7.070248 34 H 7.000876 6.436841 8.233017 7.758017 8.565565 35 H 6.182755 4.661292 7.123058 5.844568 6.977060 36 H 7.650653 6.348516 8.708090 7.583922 8.677954 37 H 6.461615 5.534695 7.555172 6.775383 7.690797 38 H 6.961077 5.265386 7.823513 6.355125 7.558985 39 H 8.745037 6.945282 9.631411 8.024840 9.310723 40 H 11.157117 10.229985 12.392806 11.561923 12.577254 41 H 11.162614 9.422462 12.094654 10.502274 11.793802 42 H 9.285878 8.598119 10.441496 9.833392 10.689170 43 H 2.916434 4.304140 4.247113 5.302370 5.277106 44 H 9.946166 8.446682 10.719053 9.338773 10.440320 45 H 1.084519 3.404000 2.134005 3.875263 3.386172 46 H 3.394409 1.083553 3.874834 2.148569 3.394447 47 H 2.149243 3.875430 1.084103 3.409187 2.156837 48 H 3.875047 2.150602 3.409078 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395780 3.329845 0.000000 34 H 9.944198 2.562705 1.782589 0.000000 35 H 8.225648 3.061660 4.268066 4.699097 0.000000 36 H 9.962458 2.502755 4.747437 4.522414 1.777525 37 H 9.003402 2.488260 4.908819 4.831630 1.774765 38 H 8.739335 4.038687 2.567076 3.506804 3.449901 39 H 10.467706 4.299860 4.513672 4.670838 3.444445 40 H 13.942295 4.520554 6.127527 4.696457 6.455559 41 H 12.944062 5.784568 6.577346 6.217749 5.485614 42 H 11.998066 4.678531 3.636778 2.534847 6.707032 43 H 6.619216 5.166831 4.631546 5.204880 5.931991 44 H 11.470894 6.865017 4.778158 5.186414 7.124662 45 H 4.587411 6.826076 5.996193 7.005308 6.638207 46 H 4.600929 5.591840 4.464358 5.936670 3.820866 47 H 2.674192 8.951251 7.785080 9.073337 8.137798 48 H 2.673170 8.067477 6.698010 8.297767 6.073011 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962837 4.800757 0.000000 39 H 3.093364 4.631352 2.391051 0.000000 40 H 4.977894 6.202303 5.988732 4.955757 0.000000 41 H 4.459616 6.229427 4.725958 2.502007 4.297544 42 H 6.205866 6.991689 4.582258 5.346738 4.211701 43 H 6.842896 5.655460 6.600211 8.272010 9.364261 44 H 7.148121 8.296833 3.768514 4.600407 6.604091 45 H 7.950552 6.661286 7.481530 9.248914 11.196139 46 H 5.532163 4.945208 4.343701 5.923235 9.467839 47 H 9.688473 8.460734 8.857943 10.691080 13.300754 48 H 7.839265 7.199106 6.447319 8.003398 11.901974 41 42 43 44 45 41 H 0.000000 42 H 6.128481 0.000000 43 H 10.430955 7.511357 0.000000 44 H 5.504430 4.168696 9.340393 0.000000 45 H 11.600741 9.309145 2.267600 10.392480 0.000000 46 H 8.400492 8.019837 4.773701 7.653067 4.295279 47 H 13.147829 11.269387 4.703299 11.666514 2.461431 48 H 10.446689 10.252848 6.322215 9.327995 4.959407 46 47 48 46 H 0.000000 47 H 4.958920 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894050 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7545981320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2307 2045. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000001168 -0.000003127 -0.000001416 2 9 0.000000615 -0.000002375 -0.000000124 3 9 -0.000000399 0.000001320 0.000000405 4 8 -0.000000464 0.000001619 0.000000844 5 7 -0.000000082 -0.000000550 0.000003264 6 7 -0.000000663 -0.000000562 -0.000001544 7 7 -0.000000500 0.000000600 0.000003906 8 7 -0.000000527 -0.000001785 0.000005918 9 7 -0.000000424 0.000002674 -0.000000927 10 6 -0.000000558 0.000000122 -0.000000166 11 6 0.000000530 -0.000000831 -0.000001482 12 6 0.000000158 -0.000001842 0.000001143 13 6 0.000000182 0.000000228 0.000001190 14 6 -0.000000083 0.000001444 -0.000002425 15 6 0.000000165 -0.000000724 -0.000002637 16 6 0.000000741 -0.000000691 -0.000000695 17 6 -0.000000409 0.000001948 0.000000703 18 6 0.000001438 -0.000000711 -0.000000893 19 6 -0.000000311 -0.000000617 -0.000000024 20 6 -0.000000077 0.000002376 0.000000471 21 6 -0.000000485 -0.000001587 0.000003750 22 6 0.000000168 -0.000002886 -0.000002393 23 6 -0.000000303 0.000000767 0.000001038 24 6 -0.000000085 -0.000000424 -0.000001625 25 6 0.000000997 -0.000000473 0.000004590 26 6 -0.000000200 -0.000001214 -0.000001912 27 6 -0.000000024 0.000001169 -0.000000496 28 6 0.000000697 -0.000000121 -0.000002423 29 6 -0.000000354 0.000002300 -0.000001139 30 6 -0.000000399 0.000000976 -0.000000630 31 6 -0.000000180 0.000002308 -0.000001197 32 1 0.000000313 -0.000001510 -0.000001969 33 1 0.000000181 -0.000001417 0.000001497 34 1 0.000000434 -0.000002470 0.000001078 35 1 -0.000000305 0.000001896 -0.000002439 36 1 -0.000000181 0.000001409 -0.000002798 37 1 0.000000174 0.000000554 -0.000004067 38 1 -0.000000267 0.000001535 0.000001788 39 1 -0.000000780 0.000002861 0.000000637 40 1 0.000000327 -0.000001581 -0.000000079 41 1 -0.000000700 0.000003468 0.000000938 42 1 0.000000530 -0.000003241 0.000003489 43 1 0.000000755 -0.000003858 -0.000001940 44 1 -0.000000685 0.000001054 0.000006243 45 1 0.000000631 -0.000002398 -0.000002356 46 1 -0.000000444 0.000002018 -0.000000712 47 1 0.000000236 -0.000001032 -0.000002113 48 1 -0.000000553 0.000003379 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000905 RMS 0.000000181 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -2.18D-11 DEPred=-3.28D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 5.14D-05 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00250 0.00422 0.00511 0.00537 Eigenvalues --- 0.00831 0.00944 0.01239 0.01426 0.01483 Eigenvalues --- 0.01548 0.01797 0.01911 0.02084 0.02096 Eigenvalues --- 0.02108 0.02148 0.02157 0.02180 0.02187 Eigenvalues --- 0.02194 0.02198 0.02203 0.02211 0.02232 Eigenvalues --- 0.02238 0.02259 0.02273 0.02283 0.02307 Eigenvalues --- 0.02445 0.02502 0.02515 0.02799 0.04059 Eigenvalues --- 0.04881 0.05070 0.05265 0.05626 0.05644 Eigenvalues --- 0.05717 0.05868 0.06679 0.06738 0.07047 Eigenvalues --- 0.07741 0.08452 0.08509 0.09281 0.12380 Eigenvalues --- 0.14855 0.15360 0.15808 0.15935 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16024 0.16063 0.16176 0.16282 0.17121 Eigenvalues --- 0.17444 0.19420 0.20509 0.21634 0.22021 Eigenvalues --- 0.22573 0.22739 0.23471 0.23971 0.24025 Eigenvalues --- 0.24195 0.24404 0.24891 0.24991 0.25050 Eigenvalues --- 0.25244 0.25512 0.25967 0.26611 0.27613 Eigenvalues --- 0.28417 0.28790 0.29445 0.30642 0.31531 Eigenvalues --- 0.32605 0.33730 0.33823 0.34078 0.34524 Eigenvalues --- 0.34561 0.34573 0.34694 0.34904 0.35214 Eigenvalues --- 0.35476 0.35486 0.35556 0.35560 0.35635 Eigenvalues --- 0.35650 0.35726 0.35917 0.36099 0.36317 Eigenvalues --- 0.37111 0.40035 0.40470 0.41925 0.42638 Eigenvalues --- 0.43172 0.43698 0.44466 0.45834 0.46439 Eigenvalues --- 0.46712 0.47183 0.47425 0.47588 0.47829 Eigenvalues --- 0.48016 0.49114 0.49496 0.51796 0.52408 Eigenvalues --- 0.53029 0.53381 0.54798 0.56820 0.61887 Eigenvalues --- 0.65152 0.66412 1.30204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.04221198D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27054 0.72946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 -0.00000 2.44955 R11 2.60900 0.00000 -0.00000 0.00000 0.00000 2.60900 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 -0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09776 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92094 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 0.00000 0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91764 0.00000 -0.00000 0.00000 0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 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3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.699877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757135 -1.551669 2.612935 2 9 0 -3.555095 -0.922799 1.741028 3 9 0 -6.939265 -0.986350 -1.489668 4 8 0 -0.783666 0.305879 -1.222799 5 7 0 -2.202650 2.004554 0.783871 6 7 0 1.568928 -1.037421 0.238784 7 7 0 -1.993807 2.742320 -0.326077 8 7 0 -3.828314 3.466558 0.764704 9 7 0 8.696011 0.782089 -1.730421 10 6 0 -1.506524 -0.179915 -0.117334 11 6 0 -0.867716 -1.538442 0.290339 12 6 0 -1.386786 0.833843 1.046027 13 6 0 -2.976343 -0.397642 -0.489752 14 6 0 -0.783185 -2.491335 -0.904675 15 6 0 0.498399 -1.350276 0.899351 16 6 0 -3.934559 -0.763539 0.453693 17 6 0 -3.420683 -0.238482 -1.802995 18 6 0 2.668651 -0.933056 1.066941 19 6 0 -5.270123 -0.967435 0.153980 20 6 0 -4.752592 -0.434111 -2.157522 21 6 0 -3.305215 2.438842 1.412651 22 6 0 2.415547 -1.174339 2.389865 23 6 0 -5.652267 -0.795307 -1.167855 24 6 0 3.973390 -0.574186 0.479875 25 6 0 -2.992446 3.607961 -0.292990 26 6 0 5.157646 -0.666700 1.223319 27 6 0 4.033512 -0.131346 -0.847755 28 6 0 6.374791 -0.316727 0.660801 29 6 0 5.246245 0.219633 -1.421586 30 6 0 6.420264 0.128647 -0.665901 31 6 0 7.680864 0.490595 -1.255525 32 1 0 -1.519946 -1.970051 1.056754 33 1 0 -0.342290 1.143730 1.130135 34 1 0 -1.717401 0.407349 1.992944 35 1 0 -0.124234 -2.073207 -1.666315 36 1 0 -1.773021 -2.650720 -1.338328 37 1 0 -0.383664 -3.455806 -0.584230 38 1 0 -1.025755 1.241026 -1.342363 39 1 0 -2.695451 0.037616 -2.559359 40 1 0 -5.980278 -1.247150 0.921850 41 1 0 -5.094485 -0.311566 -3.178020 42 1 0 -3.673122 1.985887 2.322834 43 1 0 3.094749 -1.143907 3.228894 44 1 0 -3.114138 4.364719 -1.054551 45 1 0 5.135032 -1.025912 2.246371 46 1 0 3.116489 -0.064067 -1.421019 47 1 0 7.289145 -0.391504 1.238419 48 1 0 5.289822 0.564535 -2.448544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444213 0.000000 3 F 8.739880 4.679107 0.000000 4 O 4.531822 4.239663 6.295433 0.000000 5 N 4.975191 3.363726 6.045660 2.987597 0.000000 6 N 2.561260 5.340925 8.682137 3.078210 4.876016 7 N 5.885900 4.488167 6.301942 2.864402 1.349036 8 N 7.044495 4.504921 5.881207 4.817669 2.186460 9 N 9.345422 12.847069 15.736810 9.505194 11.251528 10 C 3.802662 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351137 2.387084 3.818173 12 C 3.569631 2.875827 6.369683 2.406256 1.450836 13 C 4.989720 2.363710 4.129305 2.416637 2.826882 14 C 3.953371 4.140475 6.364316 2.815246 5.007902 15 C 1.744670 4.161967 7.820403 2.981620 4.308583 16 C 5.224507 1.351514 3.585325 3.725910 3.281900 17 C 6.219250 3.611988 3.610803 2.754418 3.634102 18 C 2.535089 6.260153 9.942391 4.323929 5.695547 19 C 6.535720 2.337100 2.342641 4.862628 4.317276 20 C 7.373147 4.107494 2.352134 4.144113 4.593591 21 C 5.819583 3.386872 5.775960 4.225320 1.341498 22 C 1.715363 6.011059 10.129098 5.047509 5.832009 23 C 7.479765 3.588312 1.340308 4.991884 4.852660 24 C 3.981170 7.641343 11.096622 5.128664 6.699686 25 C 7.008961 4.998159 6.173905 4.080073 2.086700 26 C 4.698798 8.731865 12.401521 6.498353 7.842364 27 C 4.972760 8.056994 11.024741 4.851497 6.790728 28 C 6.074040 10.006840 13.503221 7.428262 8.886843 29 C 6.290229 9.421830 12.245231 6.033803 7.970949 30 C 6.756127 10.315359 13.431263 7.227596 8.942903 31 C 8.189862 11.714255 14.696406 8.466608 10.204659 32 H 2.789596 2.388891 6.068027 3.304289 4.042033 33 H 3.266896 3.868572 7.410849 2.536356 2.078907 34 H 3.216437 2.282515 6.429529 3.350098 2.061162 35 H 4.400091 4.970336 6.903413 2.508308 5.191470 36 H 4.818930 3.955241 5.429835 3.119879 5.134188 37 H 3.892175 4.677705 7.063564 3.836411 5.915737 38 H 5.159673 4.537290 6.320799 0.973346 2.547338 39 H 6.418630 4.489401 4.494742 2.348038 3.910100 40 H 6.953074 2.580266 2.608273 5.832341 4.986290 41 H 8.325531 5.190411 2.590189 4.773603 5.424362 42 H 5.676763 2.968651 5.834129 4.872668 2.128624 43 H 2.451554 6.817849 11.089233 6.079601 6.629735 44 H 7.964977 5.997296 6.592031 4.683331 3.127457 45 H 4.424565 8.705419 12.639154 6.988547 8.072436 46 H 4.904314 7.432765 10.098193 3.922673 6.118331 47 H 6.775134 10.868875 14.499792 8.468424 9.800097 48 H 7.116329 9.899355 12.364273 6.201339 8.286091 6 7 8 9 10 6 N 0.000000 7 N 5.224805 0.000000 8 N 7.049300 2.253827 0.000000 9 N 7.614703 10.958417 13.049549 0.000000 10 C 3.212560 2.969928 4.411968 10.373968 0.000000 11 C 2.488154 4.469113 5.834397 10.046551 1.555593 12 C 3.590197 2.427639 3.601582 10.458209 1.547724 13 C 4.647534 3.294166 4.151091 11.797240 1.531818 14 C 2.992290 5.402918 6.896095 10.062421 2.546721 15 C 1.296248 4.945918 6.476146 8.869245 2.534386 16 C 5.514487 4.082353 4.242845 12.910872 2.561648 17 C 5.450081 3.619730 4.526208 12.159815 2.551252 18 C 1.380626 6.098148 7.852293 6.862653 4.404750 19 C 6.839935 4.972623 4.702349 14.200869 3.854669 20 C 6.787333 4.588551 4.960736 13.510236 3.842387 21 C 6.100789 2.198877 1.322750 12.516115 3.526191 22 C 2.315741 6.492993 7.947633 7.761996 4.759997 23 C 7.360904 5.158267 5.022457 14.445682 4.320819 24 C 2.460518 6.874316 8.790639 5.387767 5.526443 25 C 6.532112 1.322009 1.355502 12.110812 4.072692 26 C 3.739738 8.072505 9.901598 4.831520 6.815092 27 C 2.841780 6.697662 8.795069 4.832428 5.588191 28 C 4.877891 8.964660 10.882435 3.509046 7.920817 29 C 4.226072 7.744834 9.882814 3.508934 6.889166 30 C 5.070861 8.817220 10.872977 2.595999 7.951736 31 C 6.474840 9.976643 12.058145 1.158023 9.281873 32 H 3.328666 4.933883 5.913592 10.941133 2.140853 33 H 3.033922 2.720947 4.204930 9.487068 2.159550 34 H 3.995547 3.302476 3.914498 11.065397 2.200596 35 H 2.751191 5.336745 7.093593 9.271113 2.809738 36 H 4.032200 5.491655 6.787345 11.024452 2.768885 37 H 3.215362 6.409054 7.848845 10.085336 3.494320 38 H 3.797858 2.055200 4.152958 9.740325 1.936726 39 H 5.212508 3.577049 4.908198 11.445819 2.724767 40 H 7.582946 5.776257 5.184080 15.051439 4.715227 41 H 7.523462 5.203269 5.605576 13.909327 4.717901 42 H 6.400214 3.226300 2.155050 13.071857 3.916537 43 H 3.358605 7.323522 8.675104 7.725179 5.770463 44 H 7.265462 2.101902 2.150914 12.360082 4.910855 45 H 4.092388 8.463889 10.135048 5.635984 7.100218 46 H 2.469273 5.932102 8.091538 5.651793 4.804713 47 H 5.842719 9.921780 11.777392 3.488638 8.902058 48 H 4.861384 7.892963 10.093914 3.487858 7.223508 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902099 3.060335 0.000000 15 C 1.507506 2.888912 3.861471 2.489777 0.000000 16 C 3.167441 3.064904 1.393610 3.842082 4.493772 17 C 3.548181 3.661085 1.395485 3.583116 4.888555 18 C 3.670898 4.423680 5.880130 4.269740 2.216338 19 C 4.441378 4.372717 2.449588 4.855475 5.829065 20 C 4.722694 4.816542 2.436770 4.643058 6.144652 21 C 4.797892 2.528004 3.431171 6.003106 5.393363 22 C 3.914128 4.505156 6.161813 4.777066 2.434757 23 C 5.056729 5.074418 2.789001 5.162725 6.512452 24 C 4.939840 5.570867 7.019269 5.312010 3.585225 25 C 5.598233 3.473736 4.010465 6.515858 6.179950 26 C 6.159170 6.716596 8.316778 6.568952 4.720256 27 C 5.224673 5.822167 7.024041 5.364081 4.127371 28 C 7.354164 7.855844 9.421997 7.643053 5.971357 29 C 6.588022 7.103765 8.298211 6.631032 5.513022 30 C 7.537123 8.023592 9.412982 7.668833 6.301246 31 C 8.921037 9.361476 10.721541 8.980820 7.721405 32 H 1.095026 2.807074 2.642961 2.159110 2.117219 33 H 2.859261 1.092738 3.455155 4.189098 2.641985 34 H 2.721567 1.089888 2.897711 4.203727 3.032319 35 H 2.160379 4.171544 3.510890 1.090479 2.737325 36 H 2.170091 4.239870 2.691547 1.092352 3.443503 37 H 2.162282 4.697348 4.010396 1.092020 2.722556 38 H 3.227403 2.449601 2.686442 3.765757 3.750090 39 H 3.734348 3.917319 2.133453 3.576358 4.908116 40 H 5.159646 5.044414 3.426063 5.647474 6.479537 41 H 5.603598 5.735988 3.423553 5.339175 6.998873 42 H 4.941886 2.860904 3.751980 6.230094 5.527918 43 H 4.948928 5.362887 7.158450 5.825833 3.494337 44 H 6.457743 4.456822 4.797715 7.243016 7.037707 45 H 6.334172 6.887208 8.583444 6.863079 4.839219 46 H 4.580002 5.212681 6.172612 4.622305 3.727311 47 H 8.291484 8.764147 10.409941 8.611891 6.866472 48 H 7.059693 7.540666 8.549394 6.971606 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633792 6.767493 0.000000 19 C 1.383883 2.789543 7.991172 0.000000 20 C 2.756111 1.392099 8.106847 2.428026 0.000000 21 C 3.401606 4.185902 6.868499 4.128903 4.805714 22 C 6.651418 7.246895 1.368360 8.006967 8.521085 23 C 2.362403 2.386089 8.616900 1.386690 1.385394 24 C 7.910259 7.745742 1.475051 9.257613 9.116921 25 C 4.533776 4.154351 7.383648 5.130481 4.786746 26 C 9.125234 9.106574 2.508086 10.486768 10.473634 27 C 8.098369 7.515916 2.484279 9.394687 8.888351 28 C 10.321106 10.100878 3.778926 11.674087 11.479346 29 C 9.421808 8.687405 3.763701 10.699792 10.047176 30 C 10.453317 9.913224 4.266679 11.770249 11.286025 31 C 11.807300 11.138924 5.704638 13.108799 12.500380 32 H 2.765811 3.845685 4.315068 3.985482 4.810476 33 H 4.123062 4.471048 3.658251 5.449168 5.722677 34 H 2.942119 4.210395 4.678848 4.230089 5.210260 35 H 4.552828 3.775113 4.070730 5.569236 4.934534 36 H 3.383051 2.957972 5.335179 4.158143 3.802931 37 H 4.575417 4.589123 4.290369 5.533031 5.540165 38 H 3.962984 2.852509 4.917318 5.013083 4.166519 39 H 3.354955 1.083641 6.547202 3.873147 2.148448 40 H 2.153606 3.872172 8.655847 1.082675 3.413323 41 H 3.839146 2.167405 8.869736 3.400475 1.083201 42 H 3.334874 4.694040 7.093348 3.997056 5.205308 43 H 7.566875 8.281942 2.213608 8.913884 9.544530 44 H 5.408043 4.673714 8.124518 5.877132 5.189398 45 H 9.248785 9.498299 2.735455 10.613613 10.840186 46 H 7.329467 6.550645 2.673133 8.580907 7.912131 47 H 11.257253 11.134363 4.655282 12.619149 12.511502 48 H 9.760941 8.771230 4.633783 10.983283 10.096141 21 22 23 24 25 21 C 0.000000 22 C 6.836457 0.000000 23 C 4.756825 8.825568 0.000000 24 C 7.932622 2.536753 9.768172 0.000000 25 C 2.091380 7.701590 5.218122 8.161528 0.000000 26 C 9.016665 3.022852 11.071968 1.401331 9.327160 27 C 8.097667 3.766673 9.713785 1.400830 7.978362 28 C 10.092618 4.404630 12.174692 2.421930 10.200883 29 C 9.278214 4.948047 10.948609 2.421955 8.979450 30 C 10.209912 5.203194 12.118236 2.791768 10.042101 31 C 11.472086 6.616981 13.395283 4.229744 11.160824 32 H 4.769925 4.230656 4.837869 5.697190 5.924886 33 H 3.245928 3.816547 6.102169 4.690327 3.888579 34 H 2.642888 4.443033 5.188468 5.969748 4.134628 35 H 6.321176 4.869399 5.695669 4.862481 6.510632 36 H 5.984909 5.798553 4.303506 6.374880 6.461487 37 H 6.875309 4.678238 5.931025 5.331039 7.535739 38 H 3.771048 5.621928 5.057837 5.622010 3.251375 39 H 4.681299 7.217060 3.372359 7.354229 4.239339 40 H 4.580763 8.523512 2.163012 9.986177 5.828814 41 H 5.642738 9.388626 2.141469 9.781386 5.301383 42 H 1.081183 6.860278 4.882311 8.271615 3.152297 43 H 7.556081 1.079913 9.796081 2.941716 8.487511 44 H 3.135697 8.551174 5.751592 8.773842 1.080495 45 H 9.161735 2.727310 11.317064 2.161938 9.694175 46 H 7.452014 4.030739 8.802834 2.146602 7.216323 47 H 10.967300 5.068591 13.169410 3.406317 11.137866 48 H 9.607107 5.890275 11.100389 3.406658 9.083216 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805638 6.152145 8.075712 7.531151 8.391603 33 H 5.790997 4.968452 6.890021 6.212646 7.070239 34 H 7.000870 6.436828 8.233010 7.758004 8.565554 35 H 6.182759 4.661300 7.123062 5.844575 6.977065 36 H 7.650655 6.348522 8.708092 7.583928 8.677958 37 H 6.461615 5.534702 7.555172 6.775389 7.690800 38 H 6.961077 5.265380 7.823512 6.355117 7.558981 39 H 8.745047 6.945292 9.631421 8.024849 9.310732 40 H 11.157113 10.229981 12.392803 11.561919 12.577250 41 H 11.162620 9.422470 12.094662 10.502282 11.793811 42 H 9.285883 8.598111 10.441500 9.833384 10.689168 43 H 2.916437 4.304140 4.247117 5.302371 5.277108 44 H 9.946169 8.446671 10.719054 9.338761 10.440315 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395771 3.329848 0.000000 34 H 9.944187 2.562708 1.782589 0.000000 35 H 8.225653 3.061660 4.268064 4.699098 0.000000 36 H 9.962462 2.502753 4.747436 4.522416 1.777525 37 H 9.003406 2.488259 4.908818 4.831630 1.774765 38 H 8.739331 4.038688 2.567068 3.506803 3.449903 39 H 10.467716 4.299862 4.513671 4.670840 3.444454 40 H 13.942292 4.520547 6.127528 4.696460 6.455558 41 H 12.944071 5.784566 6.577343 6.217749 5.485620 42 H 11.998064 4.678523 3.636784 2.534848 6.707024 43 H 6.619219 5.166829 4.631556 5.204878 5.931992 44 H 11.470889 6.865010 4.778155 5.186413 7.124653 45 H 4.587410 6.826077 5.996198 7.005305 6.638209 46 H 4.600929 5.591839 4.464338 5.936655 3.820877 47 H 2.674191 8.951252 7.785081 9.073332 8.137800 48 H 2.673171 8.067477 6.697992 8.297752 6.073019 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962841 4.800758 0.000000 39 H 3.093371 4.631360 2.391058 0.000000 40 H 4.977894 6.202301 5.988738 4.955757 0.000000 41 H 4.459622 6.229432 4.725964 2.502006 4.297543 42 H 6.205853 6.991680 4.582252 5.346720 4.211681 43 H 6.842893 5.655453 6.600216 8.272018 9.364253 44 H 7.148112 8.296825 3.768506 4.600388 6.604090 45 H 7.950551 6.661283 7.481532 9.248925 11.196135 46 H 5.532171 4.945218 4.343690 5.923243 9.467835 47 H 9.688474 8.460733 8.857943 10.691091 13.300750 48 H 7.839273 7.199115 6.447309 8.003406 11.901971 41 42 43 44 45 41 H 0.000000 42 H 6.128455 0.000000 43 H 10.430958 7.511367 0.000000 44 H 5.504411 4.168697 9.340403 0.000000 45 H 11.600747 9.309155 2.267604 10.392488 0.000000 46 H 8.400500 8.019823 4.773700 7.653049 4.295278 47 H 13.147837 11.269394 4.703303 11.666519 2.461432 48 H 10.446699 10.252836 6.322216 9.327977 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894058 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553043378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000783 -0.000003326 -0.000001754 2 9 0.000000481 -0.000002382 -0.000000050 3 9 -0.000000426 0.000001248 0.000000399 4 8 -0.000000372 0.000001271 0.000000524 5 7 0.000000201 -0.000001201 0.000003551 6 7 -0.000000394 -0.000000390 -0.000001257 7 7 -0.000000631 0.000000544 0.000004221 8 7 0.000000004 -0.000001150 0.000005583 9 7 -0.000000668 0.000002672 -0.000000852 10 6 -0.000000098 0.000000018 0.000000190 11 6 0.000000332 -0.000000437 -0.000001512 12 6 0.000000312 -0.000001584 0.000001373 13 6 -0.000000060 0.000000237 0.000000456 14 6 -0.000000036 0.000001163 -0.000002610 15 6 0.000000471 -0.000000790 -0.000002354 16 6 0.000000561 -0.000000793 -0.000000175 17 6 -0.000000400 0.000001904 0.000000650 18 6 0.000000845 -0.000001169 -0.000001340 19 6 -0.000000307 -0.000000608 -0.000000141 20 6 -0.000000335 0.000002253 0.000000534 21 6 -0.000000046 -0.000001798 0.000003303 22 6 0.000000436 -0.000002576 -0.000002087 23 6 -0.000000063 0.000001000 0.000000891 24 6 0.000000109 -0.000000440 -0.000001514 25 6 -0.000000166 -0.000000113 0.000004741 26 6 0.000000177 -0.000001046 -0.000002041 27 6 -0.000000067 0.000001341 -0.000000955 28 6 0.000000145 -0.000000294 -0.000001956 29 6 -0.000000412 0.000002053 -0.000000869 30 6 -0.000000312 0.000001173 -0.000000993 31 6 0.000000045 0.000002268 -0.000001299 32 1 0.000000371 -0.000001499 -0.000001892 33 1 0.000000210 -0.000001463 0.000001629 34 1 0.000000368 -0.000002550 0.000001041 35 1 -0.000000259 0.000001971 -0.000002433 36 1 -0.000000162 0.000001449 -0.000002765 37 1 0.000000145 0.000000612 -0.000004105 38 1 -0.000000432 0.000001504 0.000001862 39 1 -0.000000598 0.000002933 0.000000754 40 1 0.000000383 -0.000001594 0.000000018 41 1 -0.000000706 0.000003479 0.000000924 42 1 0.000000421 -0.000003194 0.000003406 43 1 0.000000848 -0.000003723 -0.000001972 44 1 -0.000000680 0.000001085 0.000006269 45 1 0.000000613 -0.000002389 -0.000002209 46 1 -0.000000328 0.000001946 -0.000000738 47 1 0.000000294 -0.000000981 -0.000002012 48 1 -0.000000596 0.000003365 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000001700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000111 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -1.23D-11 DEPred=-2.70D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 4.58D-05 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00093 0.00274 0.00445 0.00477 0.00527 Eigenvalues --- 0.00768 0.00941 0.01263 0.01400 0.01482 Eigenvalues --- 0.01547 0.01801 0.01883 0.02081 0.02098 Eigenvalues --- 0.02125 0.02147 0.02151 0.02179 0.02186 Eigenvalues --- 0.02192 0.02197 0.02206 0.02212 0.02234 Eigenvalues --- 0.02236 0.02260 0.02273 0.02282 0.02304 Eigenvalues --- 0.02438 0.02497 0.02521 0.02810 0.04050 Eigenvalues --- 0.04878 0.05093 0.05273 0.05638 0.05643 Eigenvalues --- 0.05716 0.05795 0.06691 0.06909 0.07089 Eigenvalues --- 0.07724 0.08467 0.08513 0.09259 0.12380 Eigenvalues --- 0.14402 0.14874 0.15896 0.15947 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16022 0.16063 0.16166 0.16297 0.17160 Eigenvalues --- 0.17724 0.19393 0.20152 0.20771 0.22022 Eigenvalues --- 0.22488 0.22719 0.23445 0.23930 0.24116 Eigenvalues --- 0.24314 0.24671 0.24886 0.24971 0.25023 Eigenvalues --- 0.25372 0.25445 0.25992 0.26803 0.27682 Eigenvalues --- 0.28163 0.28712 0.29548 0.30478 0.31429 Eigenvalues --- 0.32395 0.33611 0.33779 0.34120 0.34534 Eigenvalues --- 0.34555 0.34573 0.34716 0.34904 0.35195 Eigenvalues --- 0.35472 0.35488 0.35546 0.35601 0.35625 Eigenvalues --- 0.35643 0.35722 0.35916 0.36104 0.36350 Eigenvalues --- 0.37030 0.40024 0.40724 0.41931 0.42642 Eigenvalues --- 0.43081 0.43353 0.44323 0.45770 0.46196 Eigenvalues --- 0.46711 0.47031 0.47336 0.47497 0.47624 Eigenvalues --- 0.48169 0.48945 0.49607 0.50854 0.52531 Eigenvalues --- 0.53131 0.53410 0.54765 0.56809 0.61386 Eigenvalues --- 0.65341 0.66857 1.30436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.35233451D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61177 0.38823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60900 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 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0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.797989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551670 2.612936 2 9 0 -3.555102 -0.922785 1.741029 3 9 0 -6.939261 -0.986349 -1.489678 4 8 0 -0.783665 0.305878 -1.222796 5 7 0 -2.202650 2.004554 0.783877 6 7 0 1.568928 -1.037424 0.238784 7 7 0 -1.993804 2.742325 -0.326067 8 7 0 -3.828315 3.466557 0.764709 9 7 0 8.696008 0.782093 -1.730425 10 6 0 -1.506524 -0.179915 -0.117332 11 6 0 -0.867716 -1.538443 0.290341 12 6 0 -1.386786 0.833842 1.046030 13 6 0 -2.976342 -0.397642 -0.489753 14 6 0 -0.783188 -2.491336 -0.904673 15 6 0 0.498399 -1.350277 0.899352 16 6 0 -3.934561 -0.763532 0.453692 17 6 0 -3.420677 -0.238490 -1.802998 18 6 0 2.668652 -0.933057 1.066940 19 6 0 -5.270125 -0.967426 0.153975 20 6 0 -4.752585 -0.434118 -2.157528 21 6 0 -3.305217 2.438839 1.412653 22 6 0 2.415547 -1.174337 2.389865 23 6 0 -5.652264 -0.795306 -1.167862 24 6 0 3.973390 -0.574188 0.479874 25 6 0 -2.992444 3.607964 -0.292981 26 6 0 5.157647 -0.666699 1.223317 27 6 0 4.033511 -0.131348 -0.847757 28 6 0 6.374790 -0.316725 0.660798 29 6 0 5.246243 0.219632 -1.421589 30 6 0 6.420262 0.128648 -0.665904 31 6 0 7.680861 0.490598 -1.255529 32 1 0 -1.519946 -1.970051 1.056757 33 1 0 -0.342290 1.143728 1.130139 34 1 0 -1.717401 0.407347 1.992947 35 1 0 -0.124239 -2.073208 -1.666315 36 1 0 -1.773025 -2.650722 -1.338323 37 1 0 -0.383665 -3.455807 -0.584229 38 1 0 -1.025755 1.241025 -1.342362 39 1 0 -2.695442 0.037603 -2.559361 40 1 0 -5.980283 -1.247135 0.921845 41 1 0 -5.094474 -0.311580 -3.178028 42 1 0 -3.673127 1.985880 2.322833 43 1 0 3.094749 -1.143903 3.228894 44 1 0 -3.114134 4.364726 -1.054540 45 1 0 5.135034 -1.025910 2.246370 46 1 0 3.116488 -0.064071 -1.421020 47 1 0 7.289145 -0.391500 1.238415 48 1 0 5.289819 0.564534 -2.448547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739884 4.679107 0.000000 4 O 4.531821 4.239662 6.295430 0.000000 5 N 4.975191 3.363716 6.045663 2.987600 0.000000 6 N 2.561260 5.340933 8.682135 3.078209 4.876019 7 N 5.885899 4.488159 6.301948 2.864408 1.349036 8 N 7.044495 4.504905 5.881210 4.817672 2.186460 9 N 9.345422 12.847074 15.736803 9.505191 11.251527 10 C 3.802661 2.863919 5.661122 1.407328 2.463468 11 C 2.834567 3.115377 6.351136 2.387084 3.818174 12 C 3.569631 2.875823 6.369685 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416635 2.826885 14 C 3.953371 4.140483 6.364311 2.815246 5.007904 15 C 1.744671 4.161976 7.820403 2.981619 4.308584 16 C 5.224512 1.351514 3.585325 3.725909 3.281896 17 C 6.219248 3.611988 3.610803 2.754415 3.634111 18 C 2.535089 6.260161 9.942391 4.323927 5.695548 19 C 6.535726 2.337100 2.342641 4.862626 4.317274 20 C 7.373146 4.107494 2.352134 4.144110 4.593600 21 C 5.819584 3.386855 5.775960 4.225321 1.341498 22 C 1.715362 6.011067 10.129099 5.047506 5.832006 23 C 7.479768 3.588312 1.340308 4.991881 4.852663 24 C 3.981170 7.641350 11.096620 5.128662 6.699686 25 C 7.008961 4.998147 6.173910 4.080077 2.086701 26 C 4.698799 8.731873 12.401520 6.498351 7.842363 27 C 4.972760 8.056999 11.024736 4.851495 6.790729 28 C 6.074041 10.006846 13.503219 7.428260 8.886842 29 C 6.290229 9.421834 12.245226 6.033801 7.970949 30 C 6.756127 10.315364 13.431258 7.227594 8.942903 31 C 8.189863 11.714260 14.696400 8.466605 10.204657 32 H 2.789595 2.388903 6.068029 3.304289 4.042034 33 H 3.266894 3.868569 7.410850 2.536358 2.078908 34 H 3.216438 2.282512 6.429533 3.350099 2.061162 35 H 4.400093 4.970341 6.903404 2.508307 5.191472 36 H 4.818929 3.955247 5.429829 3.119882 5.134190 37 H 3.892176 4.677718 7.063562 3.836410 5.915739 38 H 5.159673 4.537287 6.320795 0.973346 2.547342 39 H 6.418625 4.489401 4.494742 2.348035 3.910113 40 H 6.953082 2.580265 2.608274 5.832339 4.986285 41 H 8.325529 5.190410 2.590189 4.773600 5.424372 42 H 5.676764 2.968628 5.834126 4.872667 2.128624 43 H 2.451553 6.817856 11.089234 6.079598 6.629731 44 H 7.964977 5.997285 6.592037 4.683337 3.127457 45 H 4.424565 8.705427 12.639154 6.988546 8.072435 46 H 4.904314 7.432769 10.098188 3.922671 6.118333 47 H 6.775134 10.868882 14.499789 8.468422 9.800095 48 H 7.116329 9.899358 12.364266 6.201337 8.286091 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049303 2.253827 0.000000 9 N 7.614703 10.958413 13.049548 0.000000 10 C 3.212561 2.969933 4.411969 10.373967 0.000000 11 C 2.488154 4.469117 5.834397 10.046552 1.555593 12 C 3.590199 2.427639 3.601582 10.458208 1.547724 13 C 4.647533 3.294172 4.151093 11.797236 1.531818 14 C 2.992291 5.402924 6.896095 10.062423 2.546721 15 C 1.296247 4.945920 6.476147 8.869245 2.534386 16 C 5.514490 4.082352 4.242838 12.910871 2.561648 17 C 5.450076 3.619745 4.526220 12.159807 2.551251 18 C 1.380626 6.098148 7.852295 6.862653 4.404750 19 C 6.839937 4.972623 4.702343 14.200868 3.854669 20 C 6.787328 4.588564 4.960748 13.510227 3.842386 21 C 6.100792 2.198876 1.322750 12.516116 3.526191 22 C 2.315741 6.492990 7.947632 7.761997 4.759995 23 C 7.360902 5.158273 5.022460 14.445676 4.320819 24 C 2.460518 6.874315 8.790640 5.387768 5.526442 25 C 6.532115 1.322009 1.355502 12.110809 4.072694 26 C 3.739739 8.072502 9.901598 4.831520 6.815091 27 C 2.841780 6.697663 8.795071 4.832428 5.588190 28 C 4.877891 8.964656 10.882434 3.509046 7.920816 29 C 4.226071 7.744833 9.882815 3.508934 6.889165 30 C 5.070861 8.817217 10.872977 2.595999 7.951735 31 C 6.474840 9.976639 12.058144 1.158023 9.281871 32 H 3.328665 4.933886 5.913592 10.941133 2.140853 33 H 3.033924 2.720946 4.204931 9.487067 2.159550 34 H 3.995549 3.302476 3.914498 11.065397 2.200596 35 H 2.751194 5.336750 7.093593 9.271117 2.809737 36 H 4.032201 5.491663 6.787346 11.024455 2.768886 37 H 3.215361 6.409059 7.848846 10.085337 3.494320 38 H 3.797859 2.055208 4.152962 9.740322 1.936726 39 H 5.212499 3.577069 4.908215 11.445808 2.724766 40 H 7.582950 5.776253 5.184068 15.051439 4.715227 41 H 7.523455 5.203285 5.605592 13.909315 4.717900 42 H 6.400216 3.226300 2.155050 13.071859 3.916534 43 H 3.358605 7.323516 8.675100 7.725180 5.770461 44 H 7.265465 2.101903 2.150914 12.360077 4.910858 45 H 4.092389 8.463886 10.135048 5.635984 7.100217 46 H 2.469273 5.932104 8.091541 5.651793 4.804712 47 H 5.842719 9.921775 11.777390 3.488639 8.902057 48 H 4.861384 7.892963 10.093915 3.487858 7.223507 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060333 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167445 3.064902 1.393609 3.842084 4.493776 17 C 3.548176 3.661088 1.395484 3.583106 4.888551 18 C 3.670899 4.423680 5.880129 4.269741 2.216338 19 C 4.441380 4.372717 2.449588 4.855475 5.829069 20 C 4.722690 4.816545 2.436770 4.643049 6.144648 21 C 4.797891 2.528004 3.431170 6.003104 5.393364 22 C 3.914127 4.505154 6.161812 4.777068 2.434757 23 C 5.056729 5.074420 2.789001 5.162721 6.512451 24 C 4.939840 5.570868 7.019268 5.312011 3.585225 25 C 5.598235 3.473736 4.010469 6.515861 6.179952 26 C 6.159170 6.716595 8.316776 6.568954 4.720256 27 C 5.224673 5.822168 7.024038 5.364081 4.127370 28 C 7.354164 7.855843 9.421995 7.643055 5.971357 29 C 6.588022 7.103765 8.298208 6.631033 5.513021 30 C 7.537123 8.023592 9.412979 7.668835 6.301246 31 C 8.921037 9.361475 10.721537 8.980822 7.721405 32 H 1.095026 2.807074 2.642962 2.159110 2.117219 33 H 2.859261 1.092738 3.455156 4.189098 2.641985 34 H 2.721567 1.089888 2.897712 4.203727 3.032320 35 H 2.160379 4.171544 3.510885 1.090479 2.737326 36 H 2.170091 4.239871 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722555 38 H 3.227403 2.449603 2.686440 3.765757 3.750089 39 H 3.734341 3.917323 2.133453 3.576344 4.908109 40 H 5.159651 5.044413 3.426063 5.647477 6.479543 41 H 5.603593 5.735992 3.423553 5.339163 6.998867 42 H 4.941882 2.860904 3.751976 6.230089 5.527918 43 H 4.948928 5.362884 7.158449 5.825835 3.494337 44 H 6.457747 4.456822 4.797721 7.243021 7.037709 45 H 6.334173 6.887208 8.583443 6.863082 4.839220 46 H 4.580001 5.212682 6.172609 4.622305 3.727310 47 H 8.291484 8.764146 10.409939 8.611893 6.866473 48 H 7.059692 7.540666 8.549390 6.971607 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633795 6.767488 0.000000 19 C 1.383884 2.789543 7.991175 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401597 4.185909 6.868502 4.128895 4.805720 22 C 6.651422 7.246891 1.368359 8.006971 8.521081 23 C 2.362403 2.386089 8.616899 1.386689 1.385395 24 C 7.910261 7.745736 1.475051 9.257614 9.116916 25 C 4.533772 4.154364 7.383649 5.130478 4.786759 26 C 9.125237 9.106568 2.508086 10.486771 10.473629 27 C 8.098370 7.515909 2.484279 9.394687 8.888343 28 C 10.321108 10.100871 3.778925 11.674088 11.479339 29 C 9.421808 8.687397 3.763701 10.699791 10.047167 30 C 10.453318 9.913217 4.266679 11.770248 11.286017 31 C 11.807300 11.138916 5.704639 13.108798 12.500372 32 H 2.765817 3.845683 4.315068 3.985488 4.810475 33 H 4.123062 4.471050 3.658252 5.449168 5.722679 34 H 2.942119 4.210398 4.678850 4.230091 5.210264 35 H 4.552827 3.775100 4.070733 5.569233 4.934520 36 H 3.383052 2.957963 5.335181 4.158143 3.802921 37 H 4.575422 4.589114 4.290369 5.533035 5.540157 38 H 3.962980 2.852508 4.917317 5.013079 4.166517 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153606 3.872172 8.655852 1.082675 3.413323 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334862 4.694043 7.093350 3.997045 5.205311 43 H 7.566878 8.281938 2.213608 8.913888 9.544527 44 H 5.408040 4.673731 8.124518 5.877130 5.189414 45 H 9.248789 9.498295 2.735455 10.613617 10.840182 46 H 7.329467 6.550638 2.673133 8.580905 7.912123 47 H 11.257255 11.134357 4.655281 12.619151 12.511495 48 H 9.760940 8.771221 4.633783 10.983280 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836456 0.000000 23 C 4.756824 8.825569 0.000000 24 C 7.932625 2.536753 9.768170 0.000000 25 C 2.091380 7.701587 5.218127 8.161528 0.000000 26 C 9.016667 3.022853 11.071966 1.401331 9.327158 27 C 8.097669 3.766673 9.713781 1.400830 7.978363 28 C 10.092619 4.404631 12.174690 2.421930 10.200880 29 C 9.278216 4.948047 10.948604 2.421955 8.979450 30 C 10.209914 5.203195 12.118232 2.791768 10.042099 31 C 11.472086 6.616981 13.395278 4.229744 11.160821 32 H 4.769923 4.230656 4.837872 5.697190 5.924888 33 H 3.245930 3.816543 6.102171 4.690328 3.888579 34 H 2.642888 4.443032 5.188471 5.969749 4.134628 35 H 6.321174 4.869403 5.695660 4.862484 6.510635 36 H 5.984907 5.798554 4.303501 6.374882 6.461492 37 H 6.875308 4.678240 5.931023 5.331038 7.535743 38 H 3.771050 5.621926 5.057834 5.622009 3.251380 39 H 4.681309 7.217053 3.372359 7.354220 4.239360 40 H 4.580750 8.523518 2.163012 9.986181 5.828806 41 H 5.642747 9.388621 2.141469 9.781378 5.301401 42 H 1.081183 6.860278 4.882308 8.271618 3.152297 43 H 7.556080 1.079913 9.796082 2.941717 8.487506 44 H 3.135697 8.551171 5.751598 8.773841 1.080495 45 H 9.161736 2.727311 11.317064 2.161938 9.694173 46 H 7.452017 4.030738 8.802829 2.146602 7.216326 47 H 10.967301 5.068592 13.169408 3.406317 11.137862 48 H 9.607109 5.890275 11.100383 3.406658 9.083216 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805638 6.152145 8.075713 7.531151 8.391603 33 H 5.790996 4.968453 6.890020 6.212647 7.070239 34 H 7.000870 6.436830 8.233010 7.758005 8.565555 35 H 6.182763 4.661303 7.123066 5.844578 6.977069 36 H 7.650657 6.348524 8.708095 7.583930 8.677961 37 H 6.461616 5.534701 7.555173 6.775389 7.690800 38 H 6.961075 5.265378 7.823509 6.355114 7.558978 39 H 8.745038 6.945282 9.631411 8.024838 9.310722 40 H 11.157118 10.229982 12.392806 11.561920 12.577252 41 H 11.162612 9.422460 12.094653 10.502271 11.793800 42 H 9.285886 8.598114 10.441503 9.833387 10.689171 43 H 2.916438 4.304140 4.247118 5.302372 5.277109 44 H 9.946166 8.446672 10.719051 9.338760 10.440312 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395770 3.329847 0.000000 34 H 9.944187 2.562706 1.782589 0.000000 35 H 8.225657 3.061660 4.268066 4.699098 0.000000 36 H 9.962465 2.502752 4.747437 4.522415 1.777525 37 H 9.003407 2.488260 4.908818 4.831630 1.774765 38 H 8.739327 4.038688 2.567071 3.506804 3.449901 39 H 10.467705 4.299857 4.513674 4.670844 3.444436 40 H 13.942293 4.520555 6.127527 4.696460 6.455557 41 H 12.944059 5.784563 6.577346 6.217753 5.485603 42 H 11.998066 4.678518 3.636786 2.534848 6.707019 43 H 6.619220 5.166829 4.631551 5.204876 5.931996 44 H 11.470884 6.865014 4.778155 5.186414 7.124657 45 H 4.587410 6.826078 5.996197 7.005306 6.638214 46 H 4.600930 5.591838 4.464341 5.936656 3.820878 47 H 2.674191 8.951252 7.785079 9.073332 8.137805 48 H 2.673171 8.067476 6.697993 8.297753 6.073022 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962843 4.800757 0.000000 39 H 3.093360 4.631347 2.391060 0.000000 40 H 4.977895 6.202308 5.988733 4.955757 0.000000 41 H 4.459610 6.229420 4.725963 2.502005 4.297543 42 H 6.205846 6.991676 4.582253 5.346726 4.211665 43 H 6.842894 5.655456 6.600213 8.272011 9.364259 44 H 7.148120 8.296830 3.768512 4.600412 6.604082 45 H 7.950554 6.661285 7.481531 9.248917 11.196141 46 H 5.532173 4.945216 4.343689 5.923232 9.467835 47 H 9.688477 8.460734 8.857940 10.691081 13.300754 48 H 7.839275 7.199114 6.447306 8.003395 11.901970 41 42 43 44 45 41 H 0.000000 42 H 6.128460 0.000000 43 H 10.430953 7.511367 0.000000 44 H 5.504434 4.168697 9.340397 0.000000 45 H 11.600740 9.309158 2.267606 10.392484 0.000000 46 H 8.400489 8.019826 4.773700 7.653051 4.295278 47 H 13.147828 11.269397 4.703304 11.666514 2.461432 48 H 10.446686 10.252838 6.322217 9.327976 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894054 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7551831750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1619 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000003054 -0.000001808 2 9 0.000000562 -0.000002509 -0.000000124 3 9 -0.000000377 0.000001278 0.000000480 4 8 -0.000000150 0.000001525 0.000000617 5 7 0.000000033 -0.000001272 0.000003331 6 7 -0.000000101 -0.000000112 -0.000001319 7 7 -0.000000232 0.000000339 0.000003621 8 7 -0.000000036 -0.000001602 0.000005221 9 7 -0.000000617 0.000002677 -0.000000858 10 6 -0.000000113 -0.000000013 0.000000232 11 6 0.000000206 -0.000000366 -0.000001536 12 6 0.000000280 -0.000001585 0.000001358 13 6 -0.000000194 0.000000338 0.000000463 14 6 -0.000000061 0.000001023 -0.000002710 15 6 0.000000561 -0.000001123 -0.000002030 16 6 0.000000299 -0.000000819 -0.000000017 17 6 -0.000000475 0.000001944 0.000000513 18 6 0.000000454 -0.000001068 -0.000001529 19 6 -0.000000168 -0.000000649 -0.000000104 20 6 -0.000000479 0.000002297 0.000000625 21 6 0.000000013 -0.000001619 0.000003819 22 6 0.000000662 -0.000002887 -0.000002012 23 6 -0.000000024 0.000000961 0.000000691 24 6 0.000000140 -0.000000324 -0.000001491 25 6 -0.000000289 0.000000119 0.000005297 26 6 0.000000265 -0.000001099 -0.000002018 27 6 -0.000000169 0.000001363 -0.000001006 28 6 0.000000068 -0.000000377 -0.000001705 29 6 -0.000000491 0.000002069 -0.000000840 30 6 -0.000000244 0.000001233 -0.000001118 31 6 0.000000029 0.000002241 -0.000001304 32 1 0.000000313 -0.000001449 -0.000001867 33 1 0.000000199 -0.000001397 0.000001570 34 1 0.000000417 -0.000002599 0.000001041 35 1 -0.000000228 0.000002003 -0.000002418 36 1 -0.000000107 0.000001460 -0.000002732 37 1 0.000000133 0.000000654 -0.000004065 38 1 -0.000000413 0.000001531 0.000001912 39 1 -0.000000614 0.000002949 0.000000800 40 1 0.000000379 -0.000001625 0.000000018 41 1 -0.000000720 0.000003518 0.000000916 42 1 0.000000390 -0.000003142 0.000003396 43 1 0.000000856 -0.000003763 -0.000002023 44 1 -0.000000618 0.000001001 0.000006207 45 1 0.000000614 -0.000002410 -0.000002272 46 1 -0.000000295 0.000001949 -0.000000720 47 1 0.000000338 -0.000001001 -0.000002021 48 1 -0.000000607 0.000003390 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001698 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 0.000000081 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -3.18D-12 DEPred=-8.80D-12 R= 3.62D-01 Trust test= 3.62D-01 RLast= 2.63D-05 DXMaxT set to 1.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00107 0.00257 0.00412 0.00502 0.00533 Eigenvalues --- 0.00760 0.00966 0.01230 0.01396 0.01459 Eigenvalues --- 0.01540 0.01803 0.01890 0.02081 0.02096 Eigenvalues --- 0.02118 0.02148 0.02152 0.02180 0.02183 Eigenvalues --- 0.02187 0.02200 0.02207 0.02212 0.02218 Eigenvalues --- 0.02239 0.02263 0.02274 0.02283 0.02304 Eigenvalues --- 0.02457 0.02499 0.02508 0.02856 0.04073 Eigenvalues --- 0.04881 0.05103 0.05310 0.05639 0.05670 Eigenvalues --- 0.05714 0.05799 0.06710 0.06953 0.07020 Eigenvalues --- 0.07705 0.08396 0.08586 0.09251 0.12361 Eigenvalues --- 0.14558 0.15031 0.15872 0.15938 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16028 0.16039 0.16155 0.16358 0.17152 Eigenvalues --- 0.17438 0.19279 0.20334 0.21279 0.22012 Eigenvalues --- 0.22510 0.22717 0.23440 0.23990 0.24105 Eigenvalues --- 0.24384 0.24457 0.24892 0.24971 0.25041 Eigenvalues --- 0.25298 0.25484 0.25964 0.26662 0.27634 Eigenvalues --- 0.28323 0.28811 0.29597 0.30796 0.31465 Eigenvalues --- 0.32521 0.33814 0.33895 0.34197 0.34538 Eigenvalues --- 0.34566 0.34573 0.34730 0.34904 0.35089 Eigenvalues --- 0.35470 0.35489 0.35518 0.35609 0.35658 Eigenvalues --- 0.35679 0.35707 0.35913 0.36114 0.36395 Eigenvalues --- 0.36968 0.39924 0.40402 0.41897 0.42693 Eigenvalues --- 0.43063 0.43546 0.44318 0.45758 0.46012 Eigenvalues --- 0.46713 0.46980 0.47258 0.47496 0.47625 Eigenvalues --- 0.48032 0.48871 0.49560 0.50585 0.52626 Eigenvalues --- 0.53079 0.53486 0.54750 0.56822 0.61102 Eigenvalues --- 0.65383 0.67076 1.30556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.83388653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06653547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60900 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64718 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 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2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 0.00000 -0.00000 -0.00000 2.00343 A46 2.07627 0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21844 A57 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07702 -0.00000 0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 0.00000 -0.00001 -0.00001 0.00622 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00615 D4 3.12654 0.00000 0.00000 0.00001 0.00001 3.12655 D5 -2.89926 0.00000 0.00000 0.00001 0.00001 -2.89925 D6 -0.82040 0.00000 0.00000 0.00001 0.00001 -0.82039 D7 1.30179 -0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02894 -0.00000 0.00000 -0.00001 -0.00001 3.02892 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02002 0.00000 0.00000 0.00000 0.00000 -1.02002 D11 1.05719 0.00000 0.00000 -0.00000 -0.00000 1.05718 D12 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D13 1.96621 0.00000 0.00000 -0.00002 -0.00002 1.96619 D14 -2.23977 -0.00000 0.00000 -0.00002 -0.00002 -2.23979 D15 -0.17030 0.00000 0.00000 -0.00002 -0.00002 -0.17032 D16 -0.01991 0.00000 0.00000 0.00000 0.00000 -0.01991 D17 3.12876 -0.00000 0.00000 0.00000 0.00000 3.12876 D18 -3.01903 0.00000 0.00000 0.00002 0.00002 -3.01902 D19 0.12964 0.00000 0.00000 0.00002 0.00002 0.12966 D20 -0.00438 0.00000 0.00000 0.00001 0.00001 -0.00438 D21 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13485 -0.00000 0.00000 -0.00001 -0.00001 -3.13485 D24 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D25 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D26 0.01606 -0.00000 0.00000 -0.00000 -0.00000 0.01606 D27 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D30 -0.92774 -0.00000 0.00000 0.00000 0.00000 -0.92774 D31 1.22534 -0.00000 0.00000 0.00000 0.00000 1.22535 D32 -3.00829 -0.00000 0.00000 0.00000 0.00000 -3.00829 D33 -2.99382 0.00000 0.00000 0.00000 0.00000 -2.99381 D34 -0.84073 0.00000 0.00000 0.00001 0.00001 -0.84073 D35 1.20882 0.00000 0.00000 0.00000 0.00000 1.20883 D36 1.16619 0.00000 0.00000 0.00001 0.00001 1.16620 D37 -2.96391 0.00000 0.00000 0.00001 0.00001 -2.96390 D38 -0.91435 0.00000 0.00000 0.00001 0.00001 -0.91435 D39 1.29074 -0.00000 0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 0.00000 0.00000 0.00000 0.00000 -0.78969 D41 -2.90089 -0.00000 0.00000 0.00000 0.00000 -2.90089 D42 -2.94473 0.00000 0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 0.00000 0.00000 0.00000 0.00000 -0.85317 D45 -0.83201 -0.00000 0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 0.00000 0.00000 -2.91244 D47 1.25955 -0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04226 -0.00000 0.00000 -0.00002 -0.00002 -3.04228 D49 0.10070 -0.00000 0.00000 -0.00002 -0.00002 0.10068 D50 1.18267 -0.00000 0.00000 -0.00002 -0.00002 1.18265 D51 -1.95755 -0.00000 0.00000 -0.00002 -0.00002 -1.95758 D52 -0.93613 -0.00000 0.00000 -0.00002 -0.00002 -0.93615 D53 2.20683 -0.00000 0.00000 -0.00002 -0.00002 2.20681 D54 1.10636 0.00000 0.00000 0.00000 0.00000 1.10636 D55 -0.99473 0.00000 0.00000 0.00000 0.00000 -0.99473 D56 -3.08718 0.00000 0.00000 0.00000 0.00000 -3.08718 D57 -1.06253 -0.00000 0.00000 0.00000 0.00000 -1.06253 D58 3.11956 -0.00000 0.00000 0.00000 0.00000 3.11956 D59 1.02711 -0.00000 0.00000 0.00000 0.00000 1.02712 D60 -3.12854 -0.00000 0.00000 0.00000 0.00000 -3.12854 D61 1.05355 -0.00000 0.00000 0.00000 0.00000 1.05355 D62 -1.03890 -0.00000 0.00000 0.00000 0.00000 -1.03889 D63 1.86196 -0.00000 0.00000 -0.00000 -0.00000 1.86196 D64 -1.28269 -0.00000 0.00000 0.00000 0.00000 -1.28268 D65 -2.25686 0.00000 0.00000 0.00000 0.00000 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-0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 -0.00000 0.00000 -0.00000 -0.00000 -3.12656 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95668 0.00000 0.00000 -0.00003 -0.00003 -2.95672 D90 0.18499 -0.00000 0.00000 -0.00003 -0.00003 0.18495 D91 0.19315 -0.00000 0.00000 -0.00004 -0.00004 0.19311 D92 -2.94836 -0.00000 0.00000 -0.00004 -0.00004 -2.94840 D93 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D94 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 -0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 0.00000 0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 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 0.000025 0.000004 NO Predicted change in Energy=-1.890264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757134 -1.551677 2.612929 2 9 0 -3.555080 -0.922827 1.741026 3 9 0 -6.939271 -0.986332 -1.489650 4 8 0 -0.783667 0.305884 -1.222800 5 7 0 -2.202648 2.004553 0.783875 6 7 0 1.568929 -1.037416 0.238782 7 7 0 -1.993804 2.742323 -0.326071 8 7 0 -3.828332 3.466535 0.764689 9 7 0 8.696019 0.782077 -1.730416 10 6 0 -1.506523 -0.179913 -0.117336 11 6 0 -0.867714 -1.538441 0.290332 12 6 0 -1.386782 0.833841 1.046027 13 6 0 -2.976343 -0.397638 -0.489750 14 6 0 -0.783183 -2.491330 -0.904686 15 6 0 0.498401 -1.350277 0.899345 16 6 0 -3.934553 -0.763550 0.453695 17 6 0 -3.420692 -0.238458 -1.802988 18 6 0 2.668653 -0.933055 1.066939 19 6 0 -5.270119 -0.967442 0.153987 20 6 0 -4.752603 -0.434081 -2.157509 21 6 0 -3.305226 2.438826 1.412641 22 6 0 2.415546 -1.174345 2.389862 23 6 0 -5.652271 -0.795294 -1.167842 24 6 0 3.973392 -0.574186 0.479876 25 6 0 -2.992454 3.607949 -0.292995 26 6 0 5.157643 -0.666666 1.223332 27 6 0 4.033521 -0.131379 -0.847765 28 6 0 6.374788 -0.316696 0.660815 29 6 0 5.246255 0.219597 -1.421596 30 6 0 6.420269 0.128642 -0.665898 31 6 0 7.680870 0.490587 -1.255522 32 1 0 -1.519944 -1.970054 1.056745 33 1 0 -0.342286 1.143729 1.130132 34 1 0 -1.717394 0.407346 1.992945 35 1 0 -0.124231 -2.073199 -1.666325 36 1 0 -1.773018 -2.650713 -1.338340 37 1 0 -0.383661 -3.455802 -0.584245 38 1 0 -1.025753 1.241032 -1.342359 39 1 0 -2.695465 0.037654 -2.559353 40 1 0 -5.980269 -1.247170 0.921858 41 1 0 -5.094502 -0.311520 -3.178003 42 1 0 -3.673136 1.985865 2.322820 43 1 0 3.094747 -1.143920 3.228893 44 1 0 -3.114148 4.364707 -1.054557 45 1 0 5.135025 -1.025849 2.246395 46 1 0 3.116502 -0.064125 -1.421038 47 1 0 7.289139 -0.391448 1.238443 48 1 0 5.289837 0.564471 -2.448562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444194 0.000000 3 F 8.739876 4.679108 0.000000 4 O 4.531823 4.239661 6.295434 0.000000 5 N 4.975190 3.363742 6.045652 2.987596 0.000000 6 N 2.561260 5.340912 8.682140 3.078211 4.876012 7 N 5.885899 4.488184 6.301939 2.864400 1.349036 8 N 7.044497 4.504930 5.881157 4.817656 2.186460 9 N 9.345423 12.847063 15.736821 9.505202 11.251535 10 C 3.802661 2.863916 5.661122 1.407328 2.463465 11 C 2.834566 3.115354 6.351139 2.387084 3.818172 12 C 3.569630 2.875834 6.369680 2.406255 1.450836 13 C 4.989717 2.363710 4.129305 2.416637 2.826879 14 C 3.953371 4.140460 6.364324 2.815244 5.007901 15 C 1.744670 4.161952 7.820404 2.981622 4.308582 16 C 5.224497 1.351514 3.585325 3.725910 3.281906 17 C 6.219252 3.611988 3.610803 2.754419 3.634087 18 C 2.535089 6.260139 9.942393 4.323932 5.695545 19 C 6.535710 2.337101 2.342641 4.862628 4.317278 20 C 7.373148 4.107494 2.352134 4.144114 4.593576 21 C 5.819585 3.386882 5.775923 4.225311 1.341499 22 C 1.715362 6.011042 10.129095 5.047512 5.832007 23 C 7.479761 3.588313 1.340308 4.991885 4.852653 24 C 3.981170 7.641331 11.096626 5.128669 6.699685 25 C 7.008962 4.998172 6.173878 4.080063 2.086701 26 C 4.698798 8.731848 12.401523 6.498352 7.842347 27 C 4.972761 8.056990 11.024750 4.851510 6.790747 28 C 6.074040 10.006825 13.503225 7.428264 8.886830 29 C 6.290231 9.421826 12.245242 6.033815 7.970968 30 C 6.756128 10.315350 13.431271 7.227603 8.942906 31 C 8.189864 11.714248 14.696416 8.466615 10.204663 32 H 2.789594 2.388871 6.068026 3.304288 4.042034 33 H 3.266898 3.868577 7.410845 2.536355 2.078908 34 H 3.216433 2.282524 6.429526 3.350099 2.061163 35 H 4.400092 4.970324 6.903424 2.508308 5.191470 36 H 4.818929 3.955228 5.429846 3.119877 5.134187 37 H 3.892176 4.677686 7.063573 3.836410 5.915737 38 H 5.159672 4.537295 6.320803 0.973346 2.547335 39 H 6.418638 4.489401 4.494741 2.348040 3.910080 40 H 6.953060 2.580267 2.608273 5.832341 4.986297 41 H 8.325535 5.190410 2.590189 4.773604 5.424342 42 H 5.676765 2.968655 5.834083 4.872658 2.128624 43 H 2.451552 6.817832 11.089229 6.079605 6.629735 44 H 7.964978 5.997309 6.592002 4.683321 3.127458 45 H 4.424564 8.705397 12.639154 6.988544 8.072406 46 H 4.904316 7.432767 10.098205 3.922694 6.118368 47 H 6.775133 10.868856 14.499794 8.468423 9.800075 48 H 7.116331 9.899357 12.364287 6.201356 8.286122 6 7 8 9 10 6 N 0.000000 7 N 5.224801 0.000000 8 N 7.049296 2.253827 0.000000 9 N 7.614703 10.958423 13.049568 0.000000 10 C 3.212560 2.969928 4.411955 10.373973 0.000000 11 C 2.488155 4.469113 5.834386 10.046552 1.555593 12 C 3.590192 2.427638 3.601582 10.458212 1.547724 13 C 4.647534 3.294166 4.151065 11.797246 1.531818 14 C 2.992292 5.402917 6.896078 10.062419 2.546721 15 C 1.296248 4.945917 6.476142 8.869246 2.534386 16 C 5.514481 4.082363 4.242831 12.910873 2.561647 17 C 5.450089 3.619716 4.526158 12.159828 2.551253 18 C 1.380626 6.098145 7.852296 6.862654 4.404750 19 C 6.839932 4.972630 4.702325 14.200873 3.854668 20 C 6.787340 4.588537 4.960677 13.510250 3.842387 21 C 6.100786 2.198877 1.322750 12.516129 3.526181 22 C 2.315741 6.492992 7.947639 7.761998 4.759997 23 C 7.360906 5.158264 5.022411 14.445691 4.320819 24 C 2.460518 6.874315 8.790645 5.387768 5.526444 25 C 6.532107 1.322009 1.355502 12.110827 4.072683 26 C 3.739741 8.072487 9.901588 4.831520 6.815089 27 C 2.841777 6.697684 8.795096 4.832428 5.588199 28 C 4.877892 8.964646 10.882430 3.509046 7.920815 29 C 4.226069 7.744855 9.882843 3.508934 6.889174 30 C 5.070861 8.817223 10.872991 2.596000 7.951739 31 C 6.474840 9.976648 12.058161 1.158023 9.281877 32 H 3.328665 4.933884 5.913582 10.941132 2.140853 33 H 3.033916 2.720944 4.204936 9.487069 2.159549 34 H 3.995541 3.302477 3.914500 11.065397 2.200597 35 H 2.751194 5.336744 7.093578 9.271112 2.809739 36 H 4.032202 5.491654 6.787324 11.024450 2.768885 37 H 3.215365 6.409053 7.848830 10.085332 3.494320 38 H 3.797856 2.055198 4.152947 9.740332 1.936726 39 H 5.212522 3.577025 4.908143 11.445838 2.724768 40 H 7.582940 5.776269 5.184066 15.051439 4.715226 41 H 7.523474 5.203249 5.605506 13.909346 4.717901 42 H 6.400211 3.226300 2.155050 13.071871 3.916525 43 H 3.358605 7.323523 8.675115 7.725183 5.770463 44 H 7.265457 2.101903 2.150914 12.360099 4.910846 45 H 4.092393 8.463858 10.135025 5.635983 7.100211 46 H 2.469267 5.932144 8.091581 5.651794 4.804728 47 H 5.842722 9.921756 11.777378 3.488638 8.902054 48 H 4.861380 7.892999 10.093957 3.487859 7.223520 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530189 0.000000 14 C 1.530754 3.902099 3.060337 0.000000 15 C 1.507505 2.888910 3.861470 2.489777 0.000000 16 C 3.167435 3.064906 1.393609 3.842077 4.493766 17 C 3.548188 3.661079 1.395484 3.583131 4.888561 18 C 3.670899 4.423676 5.880130 4.269742 2.216338 19 C 4.441374 4.372718 2.449588 4.855473 5.829060 20 C 4.722700 4.816536 2.436770 4.643074 6.144657 21 C 4.797884 2.528004 3.431149 6.003094 5.393361 22 C 3.914127 4.505154 6.161811 4.777066 2.434756 23 C 5.056731 5.074415 2.789001 5.162732 6.512452 24 C 4.939840 5.570865 7.019271 5.312011 3.585225 25 C 5.598225 3.473735 4.010450 6.515846 6.179947 26 C 6.159172 6.716581 8.316775 6.568963 4.720257 27 C 5.224671 5.822180 7.024048 5.364069 4.127369 28 C 7.354166 7.855833 9.421996 7.643061 5.971358 29 C 6.588020 7.103777 8.298219 6.631021 5.513020 30 C 7.537123 8.023593 9.412986 7.668832 6.301246 31 C 8.921037 9.361478 10.721546 8.980819 7.721405 32 H 1.095026 2.807076 2.642960 2.159110 2.117218 33 H 2.859261 1.092738 3.455154 4.189096 2.641984 34 H 2.721569 1.089888 2.897711 4.203729 3.032316 35 H 2.160379 4.171543 3.510893 1.090479 2.737326 36 H 2.170091 4.239870 2.691550 1.092352 3.443503 37 H 2.162282 4.697348 4.010398 1.092020 2.722556 38 H 3.227403 2.449599 2.686445 3.765757 3.750089 39 H 3.734361 3.917311 2.133454 3.576381 4.908128 40 H 5.159640 5.044417 3.426064 5.647468 6.479529 41 H 5.603607 5.735980 3.423553 5.339196 6.998882 42 H 4.941876 2.860904 3.751955 6.230080 5.527915 43 H 4.948927 5.362886 7.158448 5.825832 3.494336 44 H 6.457736 4.456821 4.797700 7.243003 7.037704 45 H 6.334177 6.887184 8.583439 6.863099 4.839223 46 H 4.579997 5.212708 6.172624 4.622281 3.727307 47 H 8.291487 8.764130 10.409938 8.611904 6.866474 48 H 7.059689 7.540687 8.549405 6.971588 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633786 6.767500 0.000000 19 C 1.383883 2.789543 7.991167 0.000000 20 C 2.756110 1.392100 8.106854 2.428026 0.000000 21 C 3.401594 4.185863 6.868501 4.128883 4.805670 22 C 6.651410 7.246899 1.368359 8.006959 8.521088 23 C 2.362402 2.386089 8.616902 1.386690 1.385394 24 C 7.910255 7.745751 1.475051 9.257610 9.116930 25 C 4.533774 4.154313 7.383649 5.130474 4.786705 26 C 9.125226 9.106580 2.508086 10.486762 10.473641 27 C 8.098372 7.515930 2.484279 9.394691 8.888365 28 C 10.321099 10.100885 3.778926 11.674083 11.479354 29 C 9.421811 8.687419 3.763702 10.699797 10.047190 30 C 10.453316 9.913235 4.266679 11.770249 11.286036 31 C 11.807300 11.138936 5.704639 13.108802 12.500394 32 H 2.765801 3.845691 4.315068 3.985475 4.810481 33 H 4.123064 4.471042 3.658248 5.449168 5.722671 34 H 2.942122 4.210391 4.678842 4.230091 5.210256 35 H 4.552825 3.775130 4.070732 5.569236 4.934551 36 H 3.383046 2.957989 5.335181 4.158143 3.802949 37 H 4.575409 4.589139 4.290371 5.533027 5.540182 38 H 3.962989 2.852508 4.917317 5.013088 4.166519 39 H 3.354955 1.083641 6.547215 3.873148 2.148448 40 H 2.153606 3.872172 8.655839 1.082675 3.413323 41 H 3.839146 2.167405 8.869747 3.400475 1.083201 42 H 3.334855 4.694000 7.093350 3.997026 5.205261 43 H 7.566866 8.281946 2.213608 8.913875 9.544532 44 H 5.408041 4.673675 8.124519 5.877126 5.189354 45 H 9.248773 9.498304 2.735456 10.613604 10.840191 46 H 7.329474 6.550663 2.673133 8.580915 7.912147 47 H 11.257244 11.134369 4.655281 12.619143 12.511509 48 H 9.760948 8.771247 4.633783 10.983291 10.096159 21 22 23 24 25 21 C 0.000000 22 C 6.836461 0.000000 23 C 4.756789 8.825566 0.000000 24 C 7.932627 2.536754 9.768175 0.000000 25 C 2.091380 7.701593 5.218097 8.161532 0.000000 26 C 9.016655 3.022850 11.071969 1.401331 9.327147 27 C 8.097690 3.766676 9.713794 1.400830 7.978388 28 C 10.092612 4.404630 12.174695 2.421930 10.200874 29 C 9.278238 4.948050 10.948619 2.421955 8.979477 30 C 10.209922 5.203196 12.118243 2.791769 10.042111 31 C 11.472098 6.616982 13.395291 4.229745 11.160836 32 H 4.769918 4.230654 4.837869 5.697189 5.924880 33 H 3.245935 3.816546 6.102166 4.690324 3.888581 34 H 2.642891 4.443026 5.188466 5.969742 4.134630 35 H 6.321165 4.869400 5.695678 4.862483 6.510621 36 H 5.984894 5.798553 4.303516 6.374881 6.461472 37 H 6.875299 4.678239 5.931032 5.331040 7.535729 38 H 3.771039 5.621927 5.057840 5.622011 3.251366 39 H 4.681257 7.217070 3.372359 7.354245 4.239291 40 H 4.580752 8.523500 2.163012 9.986171 5.828815 41 H 5.642687 9.388632 2.141469 9.781399 5.301331 42 H 1.081183 6.860283 4.882268 8.271620 3.152297 43 H 7.556089 1.079913 9.796077 2.941718 8.487519 44 H 3.135697 8.551178 5.751566 8.773846 1.080495 45 H 9.161711 2.727306 11.317063 2.161939 9.694148 46 H 7.452053 4.030743 8.802846 2.146602 7.216368 47 H 10.967286 5.068589 13.169411 3.406317 11.137847 48 H 9.607143 5.890279 11.100402 3.406658 9.083258 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805640 6.152142 8.075714 7.531148 8.391603 33 H 5.790979 4.968467 6.890007 6.212659 7.070239 34 H 7.000853 6.436837 8.232996 7.758012 8.565552 35 H 6.182770 4.661288 7.123071 5.844564 6.977065 36 H 7.650665 6.348512 8.708100 7.583918 8.677957 37 H 6.461630 5.534684 7.555184 6.775373 7.690798 38 H 6.961068 5.265395 7.823505 6.355131 7.558984 39 H 8.745060 6.945312 9.631435 8.024869 9.310749 40 H 11.157103 10.229982 12.392795 11.561921 12.577247 41 H 11.162632 9.422487 12.094675 10.502300 11.793827 42 H 9.285874 8.598133 10.441496 9.833407 10.689178 43 H 2.916434 4.304146 4.247116 5.302378 5.277111 44 H 9.946156 8.446699 10.719046 9.338790 10.440326 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395772 3.329851 0.000000 34 H 9.944186 2.562711 1.782590 0.000000 35 H 8.225653 3.061660 4.268061 4.699099 0.000000 36 H 9.962461 2.502753 4.747435 4.522420 1.777525 37 H 9.003403 2.488259 4.908817 4.831632 1.774765 38 H 8.739336 4.038688 2.567062 3.506801 3.449902 39 H 10.467734 4.299872 4.513663 4.670836 3.444480 40 H 13.942292 4.520537 6.127530 4.696462 6.455555 41 H 12.944089 5.784573 6.577334 6.217743 5.485643 42 H 11.998077 4.678513 3.636792 2.534851 6.707012 43 H 6.619223 5.166826 4.631558 5.204872 5.931992 44 H 11.470903 6.865004 4.778157 5.186415 7.124640 45 H 4.587410 6.826082 5.996169 7.005278 6.638230 46 H 4.600930 5.591834 4.464370 5.936676 3.820850 47 H 2.674191 8.951254 7.785059 9.073311 8.137814 48 H 2.673171 8.067472 6.698015 8.297769 6.073001 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962840 4.800757 0.000000 39 H 3.093396 4.631385 2.391052 0.000000 40 H 4.977889 6.202291 5.988744 4.955757 0.000000 41 H 4.459646 6.229455 4.725963 2.502005 4.297543 42 H 6.205836 6.991668 4.582244 5.346680 4.211660 43 H 6.842892 5.655452 6.600217 8.272028 9.364239 44 H 7.148096 8.296814 3.768497 4.600336 6.604092 45 H 7.950570 6.661313 7.481516 9.248936 11.196121 46 H 5.532150 4.945184 4.343720 5.923266 9.467840 47 H 9.688487 8.460752 8.857932 10.691104 13.300739 48 H 7.839256 7.199088 6.447332 8.003428 11.901977 41 42 43 44 45 41 H 0.000000 42 H 6.128402 0.000000 43 H 10.430963 7.511376 0.000000 44 H 5.504354 4.168697 9.340412 0.000000 45 H 11.600757 9.309133 2.267592 10.392460 0.000000 46 H 8.400519 8.019858 4.773708 7.653095 4.295278 47 H 13.147849 11.269382 4.703300 11.666500 2.461431 48 H 10.446719 10.252870 6.322224 9.328023 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894073 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7561673344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000644 -0.000003498 -0.000001927 2 9 0.000000351 -0.000002351 -0.000000086 3 9 -0.000000361 0.000001249 0.000000425 4 8 -0.000000409 0.000001136 0.000000474 5 7 -0.000000212 -0.000000811 0.000003020 6 7 -0.000000257 -0.000000768 -0.000001251 7 7 -0.000000351 0.000000381 0.000004162 8 7 -0.000000155 -0.000001077 0.000005580 9 7 -0.000000632 0.000002719 -0.000000880 10 6 0.000000213 -0.000000085 0.000000386 11 6 0.000000224 -0.000000359 -0.000001413 12 6 0.000000344 -0.000001221 0.000001469 13 6 -0.000000196 0.000000246 0.000000151 14 6 -0.000000031 0.000001007 -0.000002754 15 6 0.000000552 -0.000000514 -0.000002181 16 6 0.000000483 -0.000000842 0.000000156 17 6 -0.000000489 0.000001940 0.000000573 18 6 0.000000474 -0.000001034 -0.000001482 19 6 -0.000000253 -0.000000569 -0.000000159 20 6 -0.000000330 0.000002219 0.000000583 21 6 0.000000274 -0.000002135 0.000003589 22 6 0.000000619 -0.000002596 -0.000001860 23 6 -0.000000065 0.000001024 0.000000790 24 6 0.000000187 -0.000000407 -0.000001469 25 6 -0.000000087 -0.000000312 0.000005019 26 6 0.000000424 -0.000001086 -0.000001968 27 6 -0.000000128 0.000001422 -0.000001220 28 6 0.000000030 -0.000000350 -0.000001896 29 6 -0.000000319 0.000002054 -0.000000685 30 6 -0.000000097 0.000001282 -0.000001202 31 6 -0.000000260 0.000002130 -0.000001139 32 1 0.000000477 -0.000001513 -0.000001969 33 1 0.000000120 -0.000001459 0.000001732 34 1 0.000000312 -0.000002607 0.000000925 35 1 -0.000000239 0.000002011 -0.000002410 36 1 -0.000000161 0.000001482 -0.000002745 37 1 0.000000123 0.000000654 -0.000004104 38 1 -0.000000447 0.000001641 0.000001818 39 1 -0.000000534 0.000002885 0.000000790 40 1 0.000000385 -0.000001590 0.000000059 41 1 -0.000000720 0.000003465 0.000000922 42 1 0.000000279 -0.000003154 0.000003411 43 1 0.000000905 -0.000003681 -0.000002012 44 1 -0.000000641 0.000001120 0.000006228 45 1 0.000000593 -0.000002416 -0.000002284 46 1 -0.000000321 0.000001961 -0.000000704 47 1 0.000000316 -0.000000995 -0.000002020 48 1 -0.000000635 0.000003402 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000106 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 2.27D-12 DEPred=-1.89D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.01D-04 DXMaxT set to 8.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00114 0.00265 0.00400 0.00474 0.00521 Eigenvalues --- 0.00758 0.00993 0.01242 0.01396 0.01497 Eigenvalues --- 0.01544 0.01803 0.01897 0.02082 0.02097 Eigenvalues --- 0.02137 0.02148 0.02152 0.02182 0.02184 Eigenvalues --- 0.02188 0.02198 0.02208 0.02215 0.02217 Eigenvalues --- 0.02242 0.02264 0.02275 0.02282 0.02304 Eigenvalues --- 0.02480 0.02496 0.02524 0.02820 0.04048 Eigenvalues --- 0.04876 0.05155 0.05353 0.05641 0.05679 Eigenvalues --- 0.05719 0.05818 0.06693 0.06943 0.07090 Eigenvalues --- 0.07765 0.08450 0.08585 0.09253 0.12450 Eigenvalues --- 0.14556 0.14953 0.15919 0.15942 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16027 0.16050 0.16160 0.16406 0.17180 Eigenvalues --- 0.17539 0.19331 0.20358 0.21036 0.22028 Eigenvalues --- 0.22500 0.22721 0.23422 0.23988 0.24108 Eigenvalues --- 0.24338 0.24390 0.24891 0.24993 0.25051 Eigenvalues --- 0.25295 0.25517 0.25975 0.26704 0.27713 Eigenvalues --- 0.28277 0.28722 0.29638 0.30874 0.31445 Eigenvalues --- 0.32520 0.33778 0.33952 0.34234 0.34537 Eigenvalues --- 0.34573 0.34588 0.34675 0.34907 0.35126 Eigenvalues --- 0.35472 0.35490 0.35532 0.35606 0.35650 Eigenvalues --- 0.35667 0.35718 0.35906 0.36117 0.36410 Eigenvalues --- 0.37044 0.39878 0.40743 0.41914 0.42676 Eigenvalues --- 0.42955 0.43362 0.44369 0.45815 0.46083 Eigenvalues --- 0.46745 0.46965 0.47281 0.47499 0.47632 Eigenvalues --- 0.48043 0.49032 0.49677 0.50446 0.52583 Eigenvalues --- 0.53076 0.53514 0.54781 0.56754 0.61008 Eigenvalues --- 0.65566 0.67296 1.30467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.52698139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14029827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60900 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64718 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94091 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95334 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00343 -0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21844 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 -0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A79 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00622 0.00000 0.00000 0.00001 0.00001 0.00623 D2 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00615 -0.00000 0.00000 -0.00001 -0.00001 -0.00616 D4 3.12655 -0.00000 0.00000 -0.00001 -0.00001 3.12654 D5 -2.89925 -0.00000 0.00000 -0.00000 -0.00000 -2.89926 D6 -0.82039 0.00000 0.00000 -0.00000 -0.00000 -0.82039 D7 1.30180 -0.00000 0.00000 -0.00000 -0.00000 1.30180 D8 3.02892 0.00000 0.00000 0.00000 0.00000 3.02893 D9 0.01409 -0.00000 0.00000 -0.00000 -0.00000 0.01409 D10 -1.02002 -0.00000 0.00000 -0.00001 -0.00001 -1.02003 D11 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0.00000 0.00000 0.00000 0.02123 D103 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.225717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551672 2.612938 2 9 0 -3.555100 -0.922792 1.741030 3 9 0 -6.939261 -0.986344 -1.489676 4 8 0 -0.783664 0.305882 -1.222792 5 7 0 -2.202653 2.004557 0.783878 6 7 0 1.568930 -1.037420 0.238786 7 7 0 -1.993802 2.742330 -0.326063 8 7 0 -3.828335 3.466541 0.764690 9 7 0 8.696011 0.782084 -1.730429 10 6 0 -1.506524 -0.179912 -0.117328 11 6 0 -0.867714 -1.538439 0.290345 12 6 0 -1.386788 0.833845 1.046034 13 6 0 -2.976341 -0.397640 -0.489750 14 6 0 -0.783186 -2.491332 -0.904670 15 6 0 0.498402 -1.350273 0.899354 16 6 0 -3.934560 -0.763535 0.453693 17 6 0 -3.420677 -0.238482 -1.802994 18 6 0 2.668655 -0.933056 1.066942 19 6 0 -5.270124 -0.967429 0.153976 20 6 0 -4.752585 -0.434109 -2.157524 21 6 0 -3.305235 2.438827 1.412639 22 6 0 2.415552 -1.174339 2.389866 23 6 0 -5.652263 -0.795302 -1.167859 24 6 0 3.973393 -0.574188 0.479874 25 6 0 -2.992452 3.607958 -0.292990 26 6 0 5.157650 -0.666702 1.223315 27 6 0 4.033513 -0.131347 -0.847756 28 6 0 6.374794 -0.316731 0.660796 29 6 0 5.246246 0.219632 -1.421589 30 6 0 6.420266 0.128643 -0.665906 31 6 0 7.680865 0.490591 -1.255533 32 1 0 -1.519943 -1.970049 1.056760 33 1 0 -0.342293 1.143733 1.130146 34 1 0 -1.717405 0.407351 1.992950 35 1 0 -0.124238 -2.073203 -1.666313 36 1 0 -1.773023 -2.650718 -1.338320 37 1 0 -0.383662 -3.455803 -0.584227 38 1 0 -1.025752 1.241029 -1.342356 39 1 0 -2.695443 0.037615 -2.559357 40 1 0 -5.980281 -1.247141 0.921846 41 1 0 -5.094475 -0.311565 -3.178023 42 1 0 -3.673152 1.985863 2.322814 43 1 0 3.094754 -1.143907 3.228895 44 1 0 -3.114140 4.364719 -1.054549 45 1 0 5.135038 -1.025915 2.246368 46 1 0 3.116489 -0.064067 -1.421018 47 1 0 7.289149 -0.391509 1.238412 48 1 0 5.289821 0.564534 -2.448547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531821 4.239663 6.295430 0.000000 5 N 4.975198 3.363721 6.045658 2.987600 0.000000 6 N 2.561260 5.340933 8.682137 3.078209 4.876022 7 N 5.885904 4.488168 6.301950 2.864409 1.349036 8 N 7.044506 4.504901 5.881174 4.817663 2.186460 9 N 9.345423 12.847076 15.736805 9.505194 11.251537 10 C 3.802664 2.863919 5.661122 1.407328 2.463468 11 C 2.834567 3.115374 6.351138 2.387083 3.818174 12 C 3.569637 2.875825 6.369683 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416635 2.826884 14 C 3.953370 4.140478 6.364313 2.815245 5.007903 15 C 1.744671 4.161975 7.820405 2.981618 4.308586 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219251 3.611988 3.610803 2.754415 3.634104 18 C 2.535089 6.260162 9.942393 4.323928 5.695554 19 C 6.535728 2.337101 2.342641 4.862626 4.317273 20 C 7.373149 4.107494 2.352134 4.144110 4.593592 21 C 5.819596 3.386850 5.775931 4.225314 1.341499 22 C 1.715362 6.011069 10.129101 5.047507 5.832014 23 C 7.479771 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641351 11.096621 5.128663 6.699693 25 C 7.008968 4.998150 6.173894 4.080071 2.086701 26 C 4.698799 8.731874 12.401522 6.498352 7.842372 27 C 4.972760 8.057000 11.024738 4.851496 6.790735 28 C 6.074041 10.006848 13.503220 7.428261 8.886851 29 C 6.290230 9.421835 12.245227 6.033802 7.970956 30 C 6.756128 10.315366 13.431260 7.227595 8.942911 31 C 8.189863 11.714263 14.696402 8.466607 10.204667 32 H 2.789594 2.388899 6.068032 3.304289 4.042035 33 H 3.266900 3.868570 7.410849 2.536359 2.078908 34 H 3.216446 2.282513 6.429529 3.350099 2.061162 35 H 4.400092 4.970337 6.903405 2.508306 5.191471 36 H 4.818928 3.955240 5.429831 3.119881 5.134188 37 H 3.892173 4.677712 7.063564 3.836409 5.915739 38 H 5.159674 4.537289 6.320797 0.973346 2.547341 39 H 6.418629 4.489401 4.494742 2.348035 3.910105 40 H 6.953084 2.580265 2.608274 5.832339 4.986286 41 H 8.325533 5.190410 2.590189 4.773600 5.424363 42 H 5.676779 2.968616 5.834087 4.872659 2.128624 43 H 2.451553 6.817859 11.089238 6.079599 6.629740 44 H 7.964983 5.997289 6.592023 4.683331 3.127457 45 H 4.424565 8.705429 12.639156 6.988547 8.072443 46 H 4.904314 7.432770 10.098189 3.922671 6.118337 47 H 6.775134 10.868884 14.499791 8.468423 9.800105 48 H 7.116330 9.899360 12.364267 6.201338 8.286097 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049306 2.253827 0.000000 9 N 7.614703 10.958418 13.049567 0.000000 10 C 3.212561 2.969935 4.411959 10.373970 0.000000 11 C 2.488154 4.469118 5.834390 10.046552 1.555593 12 C 3.590202 2.427639 3.601582 10.458216 1.547725 13 C 4.647534 3.294176 4.151073 11.797239 1.531818 14 C 2.992290 5.402925 6.896082 10.062421 2.546721 15 C 1.296247 4.945920 6.476147 8.869245 2.534386 16 C 5.514490 4.082359 4.242822 12.910874 2.561648 17 C 5.450078 3.619743 4.526188 12.159809 2.551252 18 C 1.380626 6.098150 7.852305 6.862654 4.404752 19 C 6.839938 4.972629 4.702319 14.200870 3.854669 20 C 6.787330 4.588562 4.960709 13.510229 3.842386 21 C 6.100796 2.198877 1.322750 12.516134 3.526182 22 C 2.315741 6.492993 7.947646 7.761997 4.759998 23 C 7.360904 5.158276 5.022426 14.445678 4.320819 24 C 2.460518 6.874317 8.790653 5.387768 5.526444 25 C 6.532115 1.322009 1.355502 12.110820 4.072689 26 C 3.739738 8.072505 9.901615 4.831520 6.815094 27 C 2.841780 6.697664 8.795080 4.832428 5.588192 28 C 4.877890 8.964660 10.882453 3.509046 7.920818 29 C 4.226071 7.744835 9.882826 3.508934 6.889167 30 C 5.070861 8.817221 10.872993 2.596000 7.951738 31 C 6.474840 9.976644 12.058162 1.158023 9.281874 32 H 3.328665 4.933889 5.913585 10.941133 2.140853 33 H 3.033929 2.720944 4.204936 9.487077 2.159551 34 H 3.995554 3.302476 3.914498 11.065407 2.200596 35 H 2.751193 5.336750 7.093580 9.271115 2.809736 36 H 4.032200 5.491665 6.787327 11.024453 2.768885 37 H 3.215360 6.409060 7.848834 10.085332 3.494320 38 H 3.797857 2.055208 4.152953 9.740324 1.936726 39 H 5.212502 3.577064 4.908183 11.445810 2.724766 40 H 7.582950 5.776260 5.184049 15.051441 4.715227 41 H 7.523457 5.203281 5.605549 13.909317 4.717900 42 H 6.400222 3.226300 2.155050 13.071881 3.916524 43 H 3.358605 7.323521 8.675120 7.725181 5.770463 44 H 7.265464 2.101903 2.150914 12.360088 4.910854 45 H 4.092388 8.463889 10.135067 5.635984 7.100219 46 H 2.469273 5.932105 8.091545 5.651794 4.804714 47 H 5.842719 9.921779 11.777412 3.488638 8.902060 48 H 4.861383 7.892965 10.093924 3.487858 7.223509 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060332 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167444 3.064903 1.393609 3.842081 4.493776 17 C 3.548179 3.661086 1.395484 3.583110 4.888553 18 C 3.670899 4.423686 5.880131 4.269740 2.216338 19 C 4.441380 4.372716 2.449588 4.855474 5.829069 20 C 4.722693 4.816542 2.436769 4.643053 6.144650 21 C 4.797885 2.528004 3.431152 6.003093 5.393366 22 C 3.914127 4.505161 6.161814 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162722 6.512453 24 C 4.939840 5.570874 7.019269 5.312010 3.585224 25 C 5.598231 3.473736 4.010460 6.515853 6.179951 26 C 6.159170 6.716602 8.316778 6.568952 4.720256 27 C 5.224673 5.822173 7.024039 5.364080 4.127370 28 C 7.354164 7.855851 9.421997 7.643052 5.971357 29 C 6.588022 7.103771 8.298209 6.631031 5.513021 30 C 7.537123 8.023599 9.412981 7.668833 6.301246 31 C 8.921037 9.361483 10.721539 8.980820 7.721405 32 H 1.095026 2.807074 2.642963 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189100 2.641988 34 H 2.721569 1.089888 2.897711 4.203728 3.032324 35 H 2.160379 4.171545 3.510883 1.090479 2.737326 36 H 2.170091 4.239870 2.691543 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722555 38 H 3.227403 2.449603 2.686442 3.765756 3.750087 39 H 3.734345 3.917320 2.133453 3.576351 4.908111 40 H 5.159650 5.044413 3.426063 5.647474 6.479543 41 H 5.603597 5.735988 3.423553 5.339169 6.998870 42 H 4.941874 2.860904 3.751953 6.230075 5.527920 43 H 4.948928 5.362892 7.158451 5.825833 3.494337 44 H 6.457743 4.456822 4.797714 7.243014 7.037708 45 H 6.334172 6.887215 8.583445 6.863080 4.839220 46 H 4.580001 5.212687 6.172610 4.622305 3.727310 47 H 8.291484 8.764154 10.409941 8.611890 6.866472 48 H 7.059693 7.540672 8.549391 6.971606 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767491 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401581 4.185882 6.868513 4.128874 4.805690 22 C 6.651424 7.246894 1.368359 8.006973 8.521084 23 C 2.362403 2.386089 8.616901 1.386689 1.385394 24 C 7.910263 7.745738 1.475051 9.257616 9.116918 25 C 4.533768 4.154345 7.383654 5.130470 4.786738 26 C 9.125238 9.106570 2.508086 10.486772 10.473631 27 C 8.098371 7.515910 2.484279 9.394688 8.888345 28 C 10.321109 10.100873 3.778925 11.674090 11.479341 29 C 9.421809 8.687398 3.763701 10.699792 10.047169 30 C 10.453320 9.913219 4.266679 11.770250 11.286018 31 C 11.807302 11.138918 5.704639 13.108800 12.500373 32 H 2.765816 3.845687 4.315068 3.985489 4.810479 33 H 4.123062 4.471049 3.658258 5.449168 5.722677 34 H 2.942118 4.210395 4.678857 4.230089 5.210260 35 H 4.552824 3.775102 4.070733 5.569231 4.934523 36 H 3.383048 2.957968 5.335180 4.158140 3.802926 37 H 4.575419 4.589119 4.290367 5.533034 5.540161 38 H 3.962983 2.852508 4.917317 5.013082 4.166518 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153606 3.872172 8.655853 1.082675 3.413323 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334837 4.694012 7.093365 3.997013 5.205274 43 H 7.566881 8.281941 2.213608 8.913891 9.544530 44 H 5.408038 4.673713 8.124522 5.877125 5.189394 45 H 9.248791 9.498297 2.735455 10.613619 10.840184 46 H 7.329467 6.550639 2.673133 8.580906 7.912124 47 H 11.257257 11.134359 4.655281 12.619153 12.511497 48 H 9.760941 8.771223 4.633783 10.983281 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756796 8.825571 0.000000 24 C 7.932638 2.536754 9.768171 0.000000 25 C 2.091380 7.701595 5.218111 8.161535 0.000000 26 C 9.016684 3.022853 11.071968 1.401331 9.327168 27 C 8.097679 3.766673 9.713782 1.400830 7.978367 28 C 10.092638 4.404631 12.174691 2.421930 10.200891 29 C 9.278228 4.948047 10.948606 2.421955 8.979456 30 C 10.209930 5.203195 12.118233 2.791768 10.042109 31 C 11.472104 6.616981 13.395279 4.229744 11.160831 32 H 4.769917 4.230655 4.837875 5.697189 5.924885 33 H 3.245936 3.816550 6.102169 4.690336 3.888581 34 H 2.642889 4.443041 5.188468 5.969757 4.134628 35 H 6.321164 4.869401 5.695661 4.862483 6.510626 36 H 5.984891 5.798553 4.303502 6.374880 6.461482 37 H 6.875299 4.678237 5.931024 5.331036 7.535736 38 H 3.771043 5.621926 5.057835 5.622009 3.251374 39 H 4.681284 7.217056 3.372359 7.354223 4.239337 40 H 4.580733 8.523520 2.163012 9.986182 5.828802 41 H 5.642714 9.388624 2.141469 9.781380 5.301375 42 H 1.081183 6.860297 4.882271 8.271635 3.152297 43 H 7.556099 1.079913 9.796085 2.941717 8.487518 44 H 3.135697 8.551178 5.751585 8.773846 1.080495 45 H 9.161755 2.727311 11.317066 2.161938 9.694184 46 H 7.452023 4.030739 8.802830 2.146602 7.216327 47 H 10.967322 5.068592 13.169410 3.406317 11.137874 48 H 9.607118 5.890275 11.100384 3.406658 9.083220 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805637 6.152144 8.075712 7.531150 8.391603 33 H 5.791004 4.968461 6.890029 6.212655 7.070248 34 H 7.000879 6.436837 8.233020 7.758012 8.565563 35 H 6.182761 4.661301 7.123064 5.844576 6.977067 36 H 7.650655 6.348523 8.708093 7.583928 8.677959 37 H 6.461612 5.534699 7.555169 6.775386 7.690797 38 H 6.961076 5.265378 7.823510 6.355115 7.558979 39 H 8.745041 6.945284 9.631414 8.024840 9.310724 40 H 11.157119 10.229983 12.392808 11.561921 12.577253 41 H 11.162615 9.422461 12.094655 10.502272 11.793802 42 H 9.285907 8.598126 10.441526 9.833402 10.689190 43 H 2.916438 4.304141 4.247118 5.302372 5.277109 44 H 9.946174 8.446675 10.719060 9.338764 10.440319 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395780 3.329847 0.000000 34 H 9.944197 2.562708 1.782589 0.000000 35 H 8.225655 3.061660 4.268068 4.699099 0.000000 36 H 9.962463 2.502752 4.747438 4.522415 1.777525 37 H 9.003403 2.488260 4.908820 4.831632 1.774765 38 H 8.739329 4.038688 2.567070 3.506804 3.449900 39 H 10.467707 4.299862 4.513672 4.670841 3.444441 40 H 13.942295 4.520555 6.127526 4.696458 6.455554 41 H 12.944061 5.784569 6.577343 6.217749 5.485608 42 H 11.998087 4.678509 3.636793 2.534849 6.707007 43 H 6.619220 5.166828 4.631559 5.204886 5.931994 44 H 11.470893 6.865011 4.778156 5.186414 7.124648 45 H 4.587410 6.826077 5.996205 7.005315 6.638212 46 H 4.600930 5.591838 4.464347 5.936661 3.820878 47 H 2.674191 8.951251 7.785088 9.073341 8.137802 48 H 2.673171 8.067476 6.698001 8.297760 6.073021 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962843 4.800757 0.000000 39 H 3.093368 4.631353 2.391058 0.000000 40 H 4.977891 6.202305 5.988736 4.955757 0.000000 41 H 4.459617 6.229427 4.725963 2.502005 4.297543 42 H 6.205826 6.991664 4.582246 5.346698 4.211636 43 H 6.842893 5.655452 6.600214 8.272015 9.364262 44 H 7.148110 8.296823 3.768506 4.600389 6.604081 45 H 7.950552 6.661282 7.481531 9.248919 11.196143 46 H 5.532173 4.945215 4.343688 5.923234 9.467835 47 H 9.688474 8.460730 8.857942 10.691084 13.300756 48 H 7.839274 7.199111 6.447307 8.003396 11.901971 41 42 43 44 45 41 H 0.000000 42 H 6.128422 0.000000 43 H 10.430957 7.511391 0.000000 44 H 5.504408 4.168697 9.340408 0.000000 45 H 11.600743 9.309181 2.267606 10.392494 0.000000 46 H 8.400491 8.019833 4.773700 7.653051 4.295278 47 H 13.147830 11.269422 4.703305 11.666525 2.461431 48 H 10.446687 10.252851 6.322217 9.327979 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554091544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000638 -0.000002858 -0.000001828 2 9 0.000000515 -0.000002477 -0.000000308 3 9 -0.000000384 0.000001286 0.000000461 4 8 -0.000000203 0.000001598 0.000000644 5 7 0.000000033 -0.000001350 0.000003045 6 7 -0.000000030 0.000000051 -0.000001443 7 7 -0.000000235 0.000000274 0.000003569 8 7 -0.000000166 -0.000001573 0.000005177 9 7 -0.000000461 0.000002738 -0.000000947 10 6 -0.000000064 0.000000062 0.000000291 11 6 0.000000180 -0.000000357 -0.000001608 12 6 0.000000270 -0.000001635 0.000001348 13 6 -0.000000237 0.000000373 0.000000613 14 6 -0.000000047 0.000000951 -0.000002779 15 6 0.000000542 -0.000001382 -0.000001874 16 6 0.000000318 -0.000000865 0.000000172 17 6 -0.000000492 0.000001930 0.000000430 18 6 0.000000376 -0.000001097 -0.000001515 19 6 -0.000000046 -0.000000603 -0.000000046 20 6 -0.000000475 0.000002279 0.000000601 21 6 0.000000036 -0.000001635 0.000004015 22 6 0.000000643 -0.000002979 -0.000001962 23 6 -0.000000058 0.000000942 0.000000640 24 6 0.000000156 -0.000000320 -0.000001461 25 6 -0.000000137 0.000000170 0.000005432 26 6 0.000000332 -0.000001106 -0.000001909 27 6 -0.000000147 0.000001359 -0.000001087 28 6 0.000000119 -0.000000250 -0.000001893 29 6 -0.000000187 0.000002040 -0.000000780 30 6 -0.000000040 0.000001320 -0.000001317 31 6 -0.000000580 0.000002052 -0.000000981 32 1 0.000000261 -0.000001446 -0.000001843 33 1 0.000000184 -0.000001371 0.000001559 34 1 0.000000426 -0.000002649 0.000001046 35 1 -0.000000242 0.000002004 -0.000002395 36 1 -0.000000106 0.000001458 -0.000002720 37 1 0.000000129 0.000000683 -0.000004044 38 1 -0.000000404 0.000001559 0.000001913 39 1 -0.000000599 0.000002938 0.000000790 40 1 0.000000363 -0.000001614 0.000000010 41 1 -0.000000710 0.000003503 0.000000918 42 1 0.000000381 -0.000003160 0.000003369 43 1 0.000000847 -0.000003755 -0.000002040 44 1 -0.000000611 0.000000999 0.000006191 45 1 0.000000590 -0.000002357 -0.000002294 46 1 -0.000000326 0.000001908 -0.000000731 47 1 0.000000295 -0.000000961 -0.000002001 48 1 -0.000000648 0.000003322 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000094 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 2.36D-11 DEPred=-2.23D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00053 0.00289 0.00412 0.00460 0.00553 Eigenvalues --- 0.00815 0.00987 0.01297 0.01477 0.01490 Eigenvalues --- 0.01543 0.01803 0.01888 0.02084 0.02097 Eigenvalues --- 0.02132 0.02148 0.02153 0.02182 0.02187 Eigenvalues --- 0.02193 0.02200 0.02209 0.02214 0.02226 Eigenvalues --- 0.02242 0.02266 0.02277 0.02282 0.02305 Eigenvalues --- 0.02475 0.02497 0.02519 0.02846 0.04062 Eigenvalues --- 0.04886 0.05155 0.05385 0.05644 0.05701 Eigenvalues --- 0.05726 0.05818 0.06733 0.07121 0.07199 Eigenvalues --- 0.07844 0.08465 0.08655 0.09247 0.12475 Eigenvalues --- 0.14699 0.15060 0.15927 0.15945 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16025 0.16054 0.16152 0.16433 0.17242 Eigenvalues --- 0.17525 0.19442 0.20390 0.21139 0.22042 Eigenvalues --- 0.22520 0.22731 0.23430 0.23993 0.24102 Eigenvalues --- 0.24419 0.24517 0.24895 0.24986 0.25045 Eigenvalues --- 0.25360 0.25537 0.25985 0.26730 0.27702 Eigenvalues --- 0.28406 0.28785 0.29716 0.30956 0.31505 Eigenvalues --- 0.32651 0.33845 0.33995 0.34350 0.34555 Eigenvalues --- 0.34577 0.34608 0.34728 0.34914 0.35146 Eigenvalues --- 0.35475 0.35492 0.35544 0.35604 0.35669 Eigenvalues --- 0.35670 0.35727 0.35903 0.36119 0.36425 Eigenvalues --- 0.37367 0.39824 0.40749 0.41933 0.42669 Eigenvalues --- 0.43093 0.43517 0.44395 0.45836 0.46120 Eigenvalues --- 0.46752 0.46939 0.47288 0.47510 0.47637 Eigenvalues --- 0.48049 0.49209 0.49763 0.50669 0.52616 Eigenvalues --- 0.53150 0.53509 0.54777 0.56786 0.60945 Eigenvalues --- 0.65558 0.67234 1.30359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.71697049D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22805 0.77195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 -0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 -0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 0.00000 2.26363 A6 1.95024 -0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94091 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.528383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551666 2.612936 2 9 0 -3.555102 -0.922803 1.741025 3 9 0 -6.939258 -0.986340 -1.489686 4 8 0 -0.783663 0.305890 -1.222787 5 7 0 -2.202658 2.004553 0.783889 6 7 0 1.568931 -1.037421 0.238784 7 7 0 -1.993806 2.742332 -0.326048 8 7 0 -3.828340 3.466538 0.764708 9 7 0 8.696014 0.782070 -1.730436 10 6 0 -1.506524 -0.179910 -0.117327 11 6 0 -0.867713 -1.538438 0.290341 12 6 0 -1.386792 0.833842 1.046040 13 6 0 -2.976340 -0.397638 -0.489752 14 6 0 -0.783185 -2.491327 -0.904676 15 6 0 0.498403 -1.350273 0.899351 16 6 0 -3.934560 -0.763539 0.453688 17 6 0 -3.420675 -0.238472 -1.802996 18 6 0 2.668655 -0.933054 1.066940 19 6 0 -5.270123 -0.967433 0.153968 20 6 0 -4.752582 -0.434099 -2.157529 21 6 0 -3.305239 2.438821 1.412653 22 6 0 2.415550 -1.174333 2.389864 23 6 0 -5.652261 -0.795299 -1.167867 24 6 0 3.973394 -0.574188 0.479872 25 6 0 -2.992456 3.607959 -0.292971 26 6 0 5.157646 -0.666666 1.223325 27 6 0 4.033519 -0.131387 -0.847771 28 6 0 6.374791 -0.316698 0.660804 29 6 0 5.246253 0.219588 -1.421606 30 6 0 6.420268 0.128636 -0.665911 31 6 0 7.680867 0.490580 -1.255538 32 1 0 -1.519942 -1.970050 1.056756 33 1 0 -0.342297 1.143731 1.130155 34 1 0 -1.717409 0.407342 1.992954 35 1 0 -0.124238 -2.073195 -1.666318 36 1 0 -1.773022 -2.650714 -1.338325 37 1 0 -0.383659 -3.455798 -0.584237 38 1 0 -1.025752 1.241037 -1.342347 39 1 0 -2.695440 0.037630 -2.559356 40 1 0 -5.980281 -1.247151 0.921835 41 1 0 -5.094470 -0.311550 -3.178027 42 1 0 -3.673156 1.985853 2.322826 43 1 0 3.094752 -1.143901 3.228894 44 1 0 -3.114144 4.364725 -1.054526 45 1 0 5.135030 -1.025845 2.246390 46 1 0 3.116500 -0.064134 -1.421043 47 1 0 7.289142 -0.391447 1.238430 48 1 0 5.289832 0.564459 -2.448574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531816 4.239663 6.295431 0.000000 5 N 4.975189 3.363722 6.045657 2.987600 0.000000 6 N 2.561260 5.340934 8.682137 3.078209 4.876026 7 N 5.885894 4.488168 6.301948 2.864409 1.349036 8 N 7.044497 4.504904 5.881176 4.817664 2.186460 9 N 9.345424 12.847081 15.736803 9.505195 11.251549 10 C 3.802660 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115373 6.351139 2.387083 3.818174 12 C 3.569629 2.875826 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416635 2.826883 14 C 3.953373 4.140474 6.364311 2.815247 5.007903 15 C 1.744671 4.161976 7.820406 2.981616 4.308586 16 C 5.224513 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754416 3.634103 18 C 2.535090 6.260164 9.942393 4.323926 5.695555 19 C 6.535729 2.337101 2.342641 4.862626 4.317273 20 C 7.373149 4.107494 2.352134 4.144110 4.593591 21 C 5.819587 3.386853 5.775933 4.225315 1.341499 22 C 1.715362 6.011069 10.129101 5.047502 5.832008 23 C 7.479771 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641354 11.096621 5.128662 6.699698 25 C 7.008958 4.998151 6.173894 4.080072 2.086701 26 C 4.698798 8.731873 12.401521 6.498345 7.842359 27 C 4.972761 8.057008 11.024738 4.851504 6.790763 28 C 6.074041 10.006848 13.503219 7.428256 8.886843 29 C 6.290231 9.421843 12.245226 6.033810 7.970984 30 C 6.756129 10.315370 13.431259 7.227596 8.942921 31 C 8.189864 11.714267 14.696400 8.466608 10.204678 32 H 2.789595 2.388897 6.068034 3.304289 4.042033 33 H 3.266889 3.868571 7.410848 2.536359 2.078908 34 H 3.216439 2.282513 6.429529 3.350099 2.061162 35 H 4.400095 4.970333 6.903401 2.508308 5.191472 36 H 4.818930 3.955235 5.429829 3.119886 5.134188 37 H 3.892179 4.677709 7.063564 3.836411 5.915739 38 H 5.159667 4.537290 6.320796 0.973346 2.547341 39 H 6.418626 4.489401 4.494741 2.348036 3.910103 40 H 6.953085 2.580265 2.608274 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773600 5.424361 42 H 5.676770 2.968621 5.834090 4.872660 2.128624 43 H 2.451553 6.817859 11.089237 6.079594 6.629733 44 H 7.964973 5.997291 6.592022 4.683332 3.127457 45 H 4.424565 8.705424 12.639156 6.988536 8.072415 46 H 4.904316 7.432782 10.098190 3.922689 6.118385 47 H 6.775134 10.868881 14.499789 8.468415 9.800086 48 H 7.116331 9.899371 12.364267 6.201351 8.286139 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049310 2.253827 0.000000 9 N 7.614702 10.958430 13.049581 0.000000 10 C 3.212563 2.969934 4.411960 10.373973 0.000000 11 C 2.488154 4.469118 5.834390 10.046551 1.555593 12 C 3.590207 2.427639 3.601582 10.458226 1.547724 13 C 4.647534 3.294175 4.151075 11.797240 1.531818 14 C 2.992289 5.402926 6.896083 10.062417 2.546721 15 C 1.296247 4.945920 6.476147 8.869245 2.534386 16 C 5.514491 4.082358 4.242825 12.910876 2.561648 17 C 5.450078 3.619741 4.526189 12.159808 2.551252 18 C 1.380626 6.098149 7.852305 6.862654 4.404751 19 C 6.839938 4.972628 4.702322 14.200871 3.854669 20 C 6.787330 4.588560 4.960711 13.510227 3.842386 21 C 6.100800 2.198877 1.322750 12.516147 3.526183 22 C 2.315741 6.492987 7.947640 7.761998 4.759995 23 C 7.360904 5.158274 5.022428 14.445677 4.320819 24 C 2.460518 6.874321 8.790656 5.387768 5.526445 25 C 6.532119 1.322008 1.355502 12.110834 4.072690 26 C 3.739741 8.072490 9.901598 4.831520 6.815089 27 C 2.841777 6.697694 8.795111 4.832428 5.588200 28 C 4.877892 8.964650 10.882441 3.509046 7.920815 29 C 4.226069 7.744865 9.882858 3.508934 6.889175 30 C 5.070861 8.817230 10.873004 2.595999 7.951740 31 C 6.474840 9.976655 12.058174 1.158023 9.281877 32 H 3.328665 4.933887 5.913584 10.941132 2.140853 33 H 3.033934 2.720945 4.204935 9.487089 2.159551 34 H 3.995558 3.302476 3.914498 11.065417 2.200596 35 H 2.751193 5.336751 7.093581 9.271112 2.809736 36 H 4.032200 5.491666 6.787330 11.024449 2.768886 37 H 3.215357 6.409061 7.848835 10.085325 3.494320 38 H 3.797859 2.055208 4.152954 9.740329 1.936726 39 H 5.212502 3.577061 4.908184 11.445808 2.724766 40 H 7.582951 5.776259 5.184052 15.051443 4.715227 41 H 7.523457 5.203278 5.605550 13.909313 4.717900 42 H 6.400226 3.226300 2.155050 13.071893 3.916525 43 H 3.358605 7.323513 8.675111 7.725183 5.770460 44 H 7.265468 2.101903 2.150914 12.360102 4.910855 45 H 4.092393 8.463859 10.135032 5.635983 7.100211 46 H 2.469267 5.932157 8.091597 5.651794 4.804729 47 H 5.842721 9.921758 11.777387 3.488638 8.902054 48 H 4.861380 7.893012 10.093973 3.487858 7.223521 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842079 4.493777 17 C 3.548180 3.661085 1.395485 3.583111 4.888553 18 C 3.670899 4.423687 5.880130 4.269741 2.216338 19 C 4.441380 4.372716 2.449588 4.855471 5.829070 20 C 4.722694 4.816542 2.436770 4.643053 6.144651 21 C 4.797886 2.528004 3.431154 6.003094 5.393366 22 C 3.914127 4.505156 6.161812 4.777068 2.434757 23 C 5.056731 5.074418 2.789001 5.162720 6.512454 24 C 4.939840 5.570878 7.019269 5.312009 3.585224 25 C 5.598231 3.473736 4.010461 6.515854 6.179951 26 C 6.159173 6.716593 8.316775 6.568962 4.720258 27 C 5.224670 5.822196 7.024044 5.364066 4.127369 28 C 7.354166 7.855845 9.421994 7.643060 5.971358 29 C 6.588019 7.103792 8.298214 6.631018 5.513020 30 C 7.537123 8.023607 9.412982 7.668830 6.301246 31 C 8.921036 9.361492 10.721541 8.980816 7.721405 32 H 1.095026 2.807072 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641987 34 H 2.721568 1.089888 2.897711 4.203727 3.032325 35 H 2.160379 4.171546 3.510881 1.090479 2.737327 36 H 2.170091 4.239870 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722555 38 H 3.227403 2.449603 2.686442 3.765759 3.750086 39 H 3.734347 3.917320 2.133454 3.576354 4.908111 40 H 5.159649 5.044413 3.426063 5.647471 6.479543 41 H 5.603598 5.735987 3.423553 5.339170 6.998871 42 H 4.941875 2.860904 3.751956 6.230076 5.527921 43 H 4.948928 5.362886 7.158449 5.825835 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037707 45 H 6.334178 6.887194 8.583440 6.863099 4.839224 46 H 4.579996 5.212724 6.172619 4.622277 3.727306 47 H 8.291487 8.764141 10.409936 8.611903 6.866474 48 H 7.059688 7.540703 8.549399 6.971584 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401583 4.185884 6.868514 4.128877 4.805691 22 C 6.651423 7.246892 1.368359 8.006973 8.521083 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910264 7.745737 1.475051 9.257617 9.116917 25 C 4.533769 4.154345 7.383654 5.130471 4.786737 26 C 9.125237 9.106567 2.508086 10.486771 10.473629 27 C 8.098376 7.515912 2.484279 9.394691 8.888345 28 C 10.321108 10.100870 3.778926 11.674089 11.479338 29 C 9.421814 8.687400 3.763702 10.699795 10.047168 30 C 10.453322 9.913218 4.266679 11.770251 11.286017 31 C 11.807304 11.138917 5.704639 13.108801 12.500372 32 H 2.765817 3.845690 4.315068 3.985490 4.810482 33 H 4.123062 4.471048 3.658260 5.449168 5.722677 34 H 2.942118 4.210395 4.678860 4.230089 5.210260 35 H 4.552821 3.775101 4.070734 5.569227 4.934521 36 H 3.383044 2.957970 5.335181 4.158136 3.802927 37 H 4.575417 4.589120 4.290367 5.533032 5.540163 38 H 3.962982 2.852507 4.917315 5.013081 4.166517 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153606 3.872172 8.655854 1.082675 3.413323 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334841 4.694015 7.093366 3.997017 5.205276 43 H 7.566880 8.281938 2.213608 8.913891 9.544529 44 H 5.408039 4.673713 8.124522 5.877126 5.189393 45 H 9.248787 9.498293 2.735456 10.613617 10.840182 46 H 7.329476 6.550644 2.673133 8.580912 7.912126 47 H 11.257254 11.134355 4.655281 12.619151 12.511494 48 H 9.760948 8.771226 4.633783 10.983286 10.096134 21 22 23 24 25 21 C 0.000000 22 C 6.836466 0.000000 23 C 4.756798 8.825571 0.000000 24 C 7.932642 2.536754 9.768171 0.000000 25 C 2.091380 7.701588 5.218112 8.161539 0.000000 26 C 9.016670 3.022852 11.071967 1.401331 9.327151 27 C 8.097708 3.766676 9.713783 1.400830 7.978399 28 C 10.092628 4.404631 12.174690 2.421930 10.200879 29 C 9.278256 4.948050 10.948607 2.421955 8.979488 30 C 10.209940 5.203196 12.118233 2.791769 10.042119 31 C 11.472115 6.616983 13.395279 4.229745 11.160843 32 H 4.769916 4.230655 4.837877 5.697189 5.924884 33 H 3.245935 3.816544 6.102169 4.690341 3.888580 34 H 2.642889 4.443038 5.188467 5.969762 4.134628 35 H 6.321165 4.869404 5.695657 4.862483 6.510628 36 H 5.984892 5.798555 4.303500 6.374880 6.461484 37 H 6.875299 4.678241 5.931024 5.331033 7.535737 38 H 3.771044 5.621920 5.057835 5.622009 3.251374 39 H 4.681285 7.217053 3.372359 7.354221 4.239336 40 H 4.580736 8.523520 2.163012 9.986183 5.828803 41 H 5.642715 9.388622 2.141469 9.781379 5.301374 42 H 1.081183 6.860293 4.882274 8.271639 3.152297 43 H 7.556092 1.079913 9.796084 2.941718 8.487509 44 H 3.135697 8.551170 5.751585 8.773850 1.080495 45 H 9.161724 2.727307 11.317065 2.161939 9.694149 46 H 7.452070 4.030742 8.802833 2.146602 7.216381 47 H 10.967301 5.068590 13.169407 3.406316 11.137850 48 H 9.607162 5.890278 11.100385 3.406658 9.083271 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805640 6.152141 8.075714 7.531147 8.391602 33 H 5.790992 4.968489 6.890022 6.212681 7.070258 34 H 7.000872 6.436857 8.233016 7.758032 8.565572 35 H 6.182772 4.661286 7.123073 5.844563 6.977065 36 H 7.650664 6.348510 8.708100 7.583916 8.677956 37 H 6.461626 5.534675 7.555179 6.775364 7.690791 38 H 6.961065 5.265395 7.823503 6.355131 7.558983 39 H 8.745037 6.945285 9.631410 8.024840 9.310722 40 H 11.157118 10.229987 12.392807 11.561924 12.577255 41 H 11.162612 9.422460 12.094652 10.502270 11.793799 42 H 9.285894 8.598153 10.441517 9.833428 10.689200 43 H 2.916435 4.304146 4.247117 5.302377 5.277112 44 H 9.946156 8.446707 10.719047 9.338798 10.440330 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395791 3.329845 0.000000 34 H 9.944206 2.562704 1.782589 0.000000 35 H 8.225652 3.061660 4.268071 4.699099 0.000000 36 H 9.962460 2.502752 4.747439 4.522413 1.777525 37 H 9.003396 2.488261 4.908821 4.831631 1.774765 38 H 8.739334 4.038688 2.567070 3.506804 3.449902 39 H 10.467705 4.299865 4.513672 4.670841 3.444441 40 H 13.942297 4.520555 6.127526 4.696458 6.455550 41 H 12.944058 5.784572 6.577342 6.217749 5.485605 42 H 11.998099 4.678508 3.636792 2.534849 6.707008 43 H 6.619223 5.166828 4.631551 5.204882 5.931997 44 H 11.470906 6.865010 4.778156 5.186414 7.124650 45 H 4.587410 6.826083 5.996178 7.005297 6.638233 46 H 4.600930 5.591832 4.464395 5.936694 3.820847 47 H 2.674191 8.951254 7.785072 9.073331 8.137816 48 H 2.673171 8.067471 6.698039 8.297788 6.072998 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962847 4.800758 0.000000 39 H 3.093374 4.631357 2.391057 0.000000 40 H 4.977885 6.202302 5.988736 4.955757 0.000000 41 H 4.459620 6.229430 4.725962 2.502005 4.297543 42 H 6.205827 6.991664 4.582247 5.346700 4.211640 43 H 6.842894 5.655456 6.600207 8.272011 9.364262 44 H 7.148114 8.296825 3.768507 4.600388 6.604081 45 H 7.950571 6.661311 7.481513 9.248915 11.196141 46 H 5.532148 4.945173 4.343722 5.923238 9.467842 47 H 9.688487 8.460748 8.857928 10.691079 13.300754 48 H 7.839254 7.199078 6.447333 8.003399 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128424 0.000000 43 H 10.430955 7.511384 0.000000 44 H 5.504406 4.168697 9.340398 0.000000 45 H 11.600742 9.309152 2.267595 10.392457 0.000000 46 H 8.400490 8.019877 4.773707 7.653107 4.295278 47 H 13.147827 11.269403 4.703301 11.666498 2.461431 48 H 10.446685 10.252891 6.322223 9.328033 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553415210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2520 977. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000588 -0.000002922 -0.000001933 2 9 0.000000497 -0.000002453 -0.000000197 3 9 -0.000000361 0.000001271 0.000000477 4 8 -0.000000251 0.000001588 0.000000652 5 7 0.000000058 -0.000001203 0.000002997 6 7 -0.000000055 -0.000000073 -0.000001383 7 7 -0.000000302 0.000000082 0.000003952 8 7 -0.000000331 -0.000001325 0.000005136 9 7 -0.000000499 0.000002742 -0.000000940 10 6 -0.000000025 0.000000019 0.000000345 11 6 0.000000230 -0.000000406 -0.000001549 12 6 0.000000137 -0.000001404 0.000001393 13 6 -0.000000245 0.000000376 0.000000399 14 6 -0.000000061 0.000001000 -0.000002761 15 6 0.000000450 -0.000001265 -0.000001823 16 6 0.000000314 -0.000000860 0.000000047 17 6 -0.000000431 0.000001905 0.000000549 18 6 0.000000347 -0.000001084 -0.000001628 19 6 -0.000000057 -0.000000595 0.000000017 20 6 -0.000000467 0.000002250 0.000000651 21 6 0.000000402 -0.000002052 0.000003919 22 6 0.000000707 -0.000002922 -0.000001912 23 6 -0.000000078 0.000000974 0.000000551 24 6 0.000000135 -0.000000329 -0.000001510 25 6 -0.000000142 0.000000255 0.000005267 26 6 0.000000414 -0.000001104 -0.000001925 27 6 -0.000000184 0.000001370 -0.000001088 28 6 0.000000124 -0.000000353 -0.000001807 29 6 -0.000000334 0.000002095 -0.000000783 30 6 -0.000000116 0.000001279 -0.000001211 31 6 -0.000000358 0.000002108 -0.000001084 32 1 0.000000313 -0.000001458 -0.000001909 33 1 0.000000132 -0.000001398 0.000001559 34 1 0.000000463 -0.000002608 0.000001011 35 1 -0.000000236 0.000002003 -0.000002412 36 1 -0.000000095 0.000001460 -0.000002723 37 1 0.000000134 0.000000677 -0.000004053 38 1 -0.000000364 0.000001494 0.000001894 39 1 -0.000000620 0.000002899 0.000000815 40 1 0.000000345 -0.000001600 0.000000016 41 1 -0.000000716 0.000003478 0.000000908 42 1 0.000000335 -0.000003126 0.000003391 43 1 0.000000880 -0.000003753 -0.000002010 44 1 -0.000000626 0.000001039 0.000006176 45 1 0.000000590 -0.000002416 -0.000002299 46 1 -0.000000303 0.000001964 -0.000000694 47 1 0.000000296 -0.000001007 -0.000002042 48 1 -0.000000636 0.000003388 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001694 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 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -7.37D-11 DEPred=-3.53D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00082 0.00273 0.00380 0.00462 0.00531 Eigenvalues --- 0.00770 0.00978 0.01261 0.01411 0.01494 Eigenvalues --- 0.01556 0.01804 0.01901 0.02087 0.02098 Eigenvalues --- 0.02147 0.02150 0.02160 0.02182 0.02187 Eigenvalues --- 0.02188 0.02199 0.02208 0.02215 0.02222 Eigenvalues --- 0.02242 0.02264 0.02275 0.02283 0.02305 Eigenvalues --- 0.02478 0.02501 0.02517 0.02822 0.04051 Eigenvalues --- 0.04880 0.05150 0.05374 0.05642 0.05706 Eigenvalues --- 0.05729 0.05818 0.06707 0.07034 0.07058 Eigenvalues --- 0.07763 0.08415 0.08640 0.09243 0.12481 Eigenvalues --- 0.14224 0.14928 0.15933 0.15951 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16027 0.16048 0.16166 0.16456 0.17164 Eigenvalues --- 0.17468 0.19223 0.20372 0.20990 0.22043 Eigenvalues --- 0.22489 0.22730 0.23407 0.23969 0.24084 Eigenvalues --- 0.24344 0.24397 0.24899 0.24989 0.25019 Eigenvalues --- 0.25328 0.25545 0.25984 0.26729 0.27689 Eigenvalues --- 0.28139 0.28799 0.29665 0.30991 0.31439 Eigenvalues --- 0.32595 0.33828 0.34003 0.34327 0.34555 Eigenvalues --- 0.34574 0.34591 0.34719 0.34917 0.35066 Eigenvalues --- 0.35472 0.35494 0.35525 0.35604 0.35659 Eigenvalues --- 0.35672 0.35715 0.35905 0.36119 0.36396 Eigenvalues --- 0.37243 0.39794 0.40627 0.41928 0.42658 Eigenvalues --- 0.42801 0.43388 0.44280 0.45759 0.45983 Eigenvalues --- 0.46726 0.46957 0.47277 0.47509 0.47650 Eigenvalues --- 0.48006 0.49070 0.49613 0.50479 0.52620 Eigenvalues --- 0.53065 0.53405 0.54808 0.56767 0.60790 Eigenvalues --- 0.65590 0.66709 1.30284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.66023919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83287 0.16713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 -0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 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 0.000005 0.000004 NO Predicted change in Energy=-5.607094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551655 2.612939 2 9 0 -3.555101 -0.922807 1.741024 3 9 0 -6.939257 -0.986342 -1.489688 4 8 0 -0.783661 0.305893 -1.222784 5 7 0 -2.202660 2.004553 0.783890 6 7 0 1.568931 -1.037417 0.238786 7 7 0 -1.993805 2.742334 -0.326046 8 7 0 -3.828348 3.466530 0.764700 9 7 0 8.696015 0.782064 -1.730439 10 6 0 -1.506523 -0.179908 -0.117325 11 6 0 -0.867713 -1.538436 0.290344 12 6 0 -1.386793 0.833843 1.046042 13 6 0 -2.976339 -0.397637 -0.489751 14 6 0 -0.783184 -2.491326 -0.904673 15 6 0 0.498403 -1.350269 0.899353 16 6 0 -3.934559 -0.763541 0.453687 17 6 0 -3.420674 -0.238470 -1.802995 18 6 0 2.668656 -0.933051 1.066941 19 6 0 -5.270122 -0.967435 0.153967 20 6 0 -4.752581 -0.434097 -2.157529 21 6 0 -3.305246 2.438816 1.412648 22 6 0 2.415551 -1.174330 2.389866 23 6 0 -5.652260 -0.795299 -1.167868 24 6 0 3.973395 -0.574188 0.479872 25 6 0 -2.992458 3.607958 -0.292973 26 6 0 5.157648 -0.666673 1.223322 27 6 0 4.033519 -0.131380 -0.847769 28 6 0 6.374793 -0.316706 0.660801 29 6 0 5.246252 0.219592 -1.421605 30 6 0 6.420269 0.128633 -0.665912 31 6 0 7.680868 0.490575 -1.255541 32 1 0 -1.519941 -1.970048 1.056758 33 1 0 -0.342298 1.143733 1.130157 34 1 0 -1.717410 0.407343 1.992956 35 1 0 -0.124240 -2.073194 -1.666317 36 1 0 -1.773022 -2.650716 -1.338320 37 1 0 -0.383656 -3.455796 -0.584233 38 1 0 -1.025749 1.241041 -1.342343 39 1 0 -2.695439 0.037634 -2.559355 40 1 0 -5.980280 -1.247155 0.921833 41 1 0 -5.094469 -0.311547 -3.178027 42 1 0 -3.673166 1.985846 2.322818 43 1 0 3.094754 -1.143899 3.228895 44 1 0 -3.114146 4.364723 -1.054528 45 1 0 5.135033 -1.025857 2.246385 46 1 0 3.116498 -0.064122 -1.421039 47 1 0 7.289145 -0.391462 1.238425 48 1 0 5.289831 0.564468 -2.448571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444221 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531812 4.239662 6.295432 0.000000 5 N 4.975183 3.363724 6.045656 2.987598 0.000000 6 N 2.561260 5.340932 8.682136 3.078207 4.876025 7 N 5.885887 4.488171 6.301950 2.864408 1.349036 8 N 7.044492 4.504903 5.881163 4.817659 2.186460 9 N 9.345423 12.847081 15.736802 9.505194 11.251553 10 C 3.802657 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351139 2.387083 3.818173 12 C 3.569623 2.875826 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140469 6.364310 2.815249 5.007902 15 C 1.744671 4.161974 7.820405 2.981615 4.308585 16 C 5.224512 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260163 9.942393 4.323924 5.695556 19 C 6.535727 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144112 4.593589 21 C 5.819582 3.386852 5.775923 4.225311 1.341499 22 C 1.715362 6.011069 10.129102 5.047500 5.832009 23 C 7.479770 3.588312 1.340308 4.991883 4.852657 24 C 3.981170 7.641353 11.096621 5.128660 6.699700 25 C 7.008952 4.998153 6.173891 4.080069 2.086701 26 C 4.698799 8.731873 12.401521 6.498344 7.842365 27 C 4.972761 8.057007 11.024737 4.851502 6.790762 28 C 6.074041 10.006849 13.503219 7.428255 8.886849 29 C 6.290231 9.421842 12.245225 6.033808 7.970984 30 C 6.756128 10.315370 13.431258 7.227595 8.942924 31 C 8.189864 11.714267 14.696399 8.466607 10.204682 32 H 2.789596 2.388892 6.068035 3.304289 4.042031 33 H 3.266882 3.868572 7.410848 2.536358 2.078908 34 H 3.216433 2.282515 6.429529 3.350099 2.061162 35 H 4.400098 4.970329 6.903398 2.508308 5.191470 36 H 4.818931 3.955229 5.429828 3.119890 5.134189 37 H 3.892181 4.677704 7.063565 3.836412 5.915738 38 H 5.159660 4.537291 6.320800 0.973346 2.547339 39 H 6.418626 4.489401 4.494741 2.348037 3.910101 40 H 6.953083 2.580265 2.608274 5.832340 4.986286 41 H 8.325532 5.190410 2.590189 4.773602 5.424359 42 H 5.676767 2.968616 5.834076 4.872656 2.128624 43 H 2.451553 6.817859 11.089239 6.079592 6.629735 44 H 7.964967 5.997293 6.592020 4.683329 3.127458 45 H 4.424566 8.705426 12.639156 6.988536 8.072423 46 H 4.904315 7.432780 10.098188 3.922685 6.118380 47 H 6.775134 10.868882 14.499789 8.468415 9.800094 48 H 7.116331 9.899369 12.364265 6.201348 8.286137 6 7 8 9 10 6 N 0.000000 7 N 5.224810 0.000000 8 N 7.049309 2.253827 0.000000 9 N 7.614702 10.958432 13.049589 0.000000 10 C 3.212562 2.969934 4.411956 10.373973 0.000000 11 C 2.488154 4.469117 5.834386 10.046551 1.555593 12 C 3.590206 2.427639 3.601581 10.458229 1.547724 13 C 4.647533 3.294175 4.151066 11.797240 1.531818 14 C 2.992289 5.402926 6.896077 10.062415 2.546721 15 C 1.296247 4.945918 6.476146 8.869245 2.534385 16 C 5.514489 4.082360 4.242818 12.910876 2.561648 17 C 5.450078 3.619741 4.526177 12.159807 2.551252 18 C 1.380626 6.098148 7.852307 6.862654 4.404751 19 C 6.839937 4.972630 4.702313 14.200871 3.854669 20 C 6.787329 4.588561 4.960697 13.510226 3.842387 21 C 6.100800 2.198877 1.322750 12.516154 3.526179 22 C 2.315741 6.492985 7.947643 7.761998 4.759995 23 C 7.360903 5.158276 5.022416 14.445676 4.320819 24 C 2.460518 6.874321 8.790661 5.387768 5.526446 25 C 6.532117 1.322008 1.355502 12.110838 4.072688 26 C 3.739740 8.072494 9.901608 4.831520 6.815091 27 C 2.841778 6.697691 8.795111 4.832428 5.588200 28 C 4.877892 8.964654 10.882452 3.509045 7.920816 29 C 4.226069 7.744863 9.882860 3.508934 6.889175 30 C 5.070861 8.817232 10.873011 2.595999 7.951740 31 C 6.474840 9.976657 12.058182 1.158023 9.281877 32 H 3.328665 4.933887 5.913579 10.941132 2.140853 33 H 3.033934 2.720942 4.204936 9.487093 2.159551 34 H 3.995558 3.302476 3.914499 11.065420 2.200596 35 H 2.751195 5.336751 7.093575 9.271111 2.809735 36 H 4.032201 5.491669 6.787323 11.024448 2.768888 37 H 3.215355 6.409061 7.848830 10.085320 3.494321 38 H 3.797855 2.055207 4.152950 9.740328 1.936726 39 H 5.212502 3.577060 4.908172 11.445808 2.724767 40 H 7.582950 5.776262 5.184045 15.051442 4.715227 41 H 7.523457 5.203278 5.605536 13.909312 4.717900 42 H 6.400226 3.226300 2.155050 13.071903 3.916520 43 H 3.358605 7.323513 8.675117 7.725183 5.770461 44 H 7.265465 2.101903 2.150914 12.360106 4.910853 45 H 4.092392 8.463864 10.135045 5.635983 7.100213 46 H 2.469268 5.932150 8.091592 5.651793 4.804727 47 H 5.842721 9.921764 11.777401 3.488639 8.902055 48 H 4.861380 7.893007 10.093972 3.487858 7.223520 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842076 4.493776 17 C 3.548181 3.661085 1.395485 3.583113 4.888553 18 C 3.670899 4.423688 5.880130 4.269741 2.216338 19 C 4.441379 4.372716 2.449588 4.855469 5.829069 20 C 4.722694 4.816541 2.436770 4.643054 6.144651 21 C 4.797882 2.528004 3.431147 6.003089 5.393365 22 C 3.914127 4.505157 6.161812 4.777067 2.434757 23 C 5.056730 5.074417 2.789001 5.162720 6.512453 24 C 4.939840 5.570880 7.019269 5.312008 3.585224 25 C 5.598229 3.473735 4.010458 6.515852 6.179949 26 C 6.159172 6.716598 8.316776 6.568959 4.720257 27 C 5.224670 5.822195 7.024043 5.364067 4.127369 28 C 7.354165 7.855850 9.421995 7.643056 5.971358 29 C 6.588020 7.103793 8.298213 6.631018 5.513020 30 C 7.537123 8.023610 9.412982 7.668828 6.301246 31 C 8.921036 9.361495 10.721540 8.980814 7.721404 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189102 2.641987 34 H 2.721567 1.089888 2.897711 4.203726 3.032325 35 H 2.160379 4.171546 3.510879 1.090479 2.737328 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722554 38 H 3.227403 2.449601 2.686443 3.765761 3.750084 39 H 3.734349 3.917319 2.133454 3.576357 4.908112 40 H 5.159648 5.044413 3.426063 5.647467 6.479542 41 H 5.603599 5.735987 3.423553 5.339171 6.998871 42 H 4.941870 2.860904 3.751946 6.230069 5.527920 43 H 4.948928 5.362888 7.158450 5.825835 3.494337 44 H 6.457742 4.456822 4.797711 7.243014 7.037705 45 H 6.334177 6.887200 8.583441 6.863094 4.839223 46 H 4.579997 5.212721 6.172617 4.622281 3.727307 47 H 8.291486 8.764147 10.409937 8.611899 6.866474 48 H 7.059689 7.540702 8.549397 6.971586 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401577 4.185874 6.868516 4.128869 4.805681 22 C 6.651424 7.246892 1.368359 8.006974 8.521084 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910264 7.745737 1.475051 9.257616 9.116916 25 C 4.533768 4.154340 7.383654 5.130471 4.786733 26 C 9.125237 9.106568 2.508086 10.486772 10.473628 27 C 8.098375 7.515911 2.484279 9.394690 8.888344 28 C 10.321109 10.100870 3.778926 11.674090 11.479338 29 C 9.421814 8.687399 3.763702 10.699794 10.047167 30 C 10.453322 9.913217 4.266679 11.770251 11.286016 31 C 11.807304 11.138916 5.704639 13.108801 12.500371 32 H 2.765815 3.845691 4.315068 3.985489 4.810483 33 H 4.123062 4.471048 3.658261 5.449168 5.722676 34 H 2.942119 4.210395 4.678860 4.230089 5.210260 35 H 4.552817 3.775099 4.070736 5.569223 4.934518 36 H 3.383041 2.957974 5.335181 4.158133 3.802930 37 H 4.575416 4.589123 4.290364 5.533031 5.540165 38 H 3.962984 2.852510 4.917312 5.013084 4.166520 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153606 3.872172 8.655854 1.082675 3.413323 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334831 4.694003 7.093370 3.997005 5.205263 43 H 7.566881 8.281939 2.213608 8.913892 9.544529 44 H 5.408039 4.673708 8.124521 5.877126 5.189389 45 H 9.248788 9.498294 2.735456 10.613618 10.840182 46 H 7.329474 6.550642 2.673134 8.580910 7.912124 47 H 11.257255 11.134355 4.655281 12.619152 12.511494 48 H 9.760947 8.771224 4.633783 10.983285 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756789 8.825571 0.000000 24 C 7.932646 2.536754 9.768171 0.000000 25 C 2.091380 7.701589 5.218109 8.161540 0.000000 26 C 9.016679 3.022852 11.071967 1.401331 9.327157 27 C 8.097708 3.766675 9.713782 1.400830 7.978396 28 C 10.092638 4.404631 12.174690 2.421930 10.200885 29 C 9.278258 4.948049 10.948605 2.421955 8.979487 30 C 10.209946 5.203196 12.118232 2.791768 10.042122 31 C 11.472122 6.616983 13.395278 4.229744 11.160847 32 H 4.769911 4.230655 4.837877 5.697189 5.924882 33 H 3.245936 3.816545 6.102169 4.690344 3.888579 34 H 2.642890 4.443039 5.188468 5.969764 4.134629 35 H 6.321160 4.869405 5.695654 4.862484 6.510625 36 H 5.984887 5.798554 4.303500 6.374880 6.461484 37 H 6.875295 4.678238 5.931025 5.331029 7.535735 38 H 3.771041 5.621917 5.057838 5.622007 3.251372 39 H 4.681276 7.217054 3.372359 7.354221 4.239330 40 H 4.580730 8.523521 2.163012 9.986183 5.828804 41 H 5.642705 9.388623 2.141469 9.781378 5.301369 42 H 1.081183 6.860298 4.882260 8.271645 3.152297 43 H 7.556097 1.079913 9.796085 2.941718 8.487511 44 H 3.135697 8.551170 5.751583 8.773850 1.080495 45 H 9.161735 2.727308 11.317065 2.161939 9.694158 46 H 7.452066 4.030742 8.802831 2.146602 7.216374 47 H 10.967313 5.068591 13.169407 3.406316 11.137859 48 H 9.607161 5.890278 11.100384 3.406658 9.083267 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805640 6.152142 8.075713 7.531148 8.391602 33 H 5.790998 4.968489 6.890028 6.212683 7.070262 34 H 7.000877 6.436857 8.233020 7.758033 8.565575 35 H 6.182771 4.661289 7.123071 5.844565 6.977065 36 H 7.650662 6.348512 8.708097 7.583918 8.677956 37 H 6.461619 5.534675 7.555171 6.775362 7.690786 38 H 6.961064 5.265391 7.823502 6.355127 7.558981 39 H 8.745037 6.945284 9.631410 8.024840 9.310721 40 H 11.157119 10.229986 12.392808 11.561923 12.577254 41 H 11.162612 9.422459 12.094651 10.502269 11.793798 42 H 9.285905 8.598155 10.441529 9.833432 10.689208 43 H 2.916436 4.304145 4.247117 5.302377 5.277111 44 H 9.946161 8.446704 10.719052 9.338796 10.440332 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395795 3.329844 0.000000 34 H 9.944209 2.562702 1.782589 0.000000 35 H 8.225652 3.061660 4.268072 4.699099 0.000000 36 H 9.962459 2.502751 4.747441 4.522412 1.777525 37 H 9.003391 2.488262 4.908820 4.831630 1.774765 38 H 8.739332 4.038688 2.567067 3.506803 3.449902 39 H 10.467705 4.299867 4.513671 4.670841 3.444442 40 H 13.942296 4.520553 6.127527 4.696459 6.455545 41 H 12.944057 5.784573 6.577342 6.217749 5.485604 42 H 11.998108 4.678501 3.636795 2.534850 6.707002 43 H 6.619223 5.166828 4.631553 5.204884 5.931998 44 H 11.470909 6.865008 4.778155 5.186414 7.124647 45 H 4.587410 6.826082 5.996186 7.005302 6.638230 46 H 4.600929 5.591834 4.464391 5.936692 3.820852 47 H 2.674191 8.951253 7.785080 9.073337 8.137814 48 H 2.673171 8.067472 6.698039 8.297787 6.073001 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962852 4.800759 0.000000 39 H 3.093381 4.631361 2.391060 0.000000 40 H 4.977881 6.202301 5.988738 4.955757 0.000000 41 H 4.459624 6.229433 4.725965 2.502005 4.297544 42 H 6.205819 6.991659 4.582244 5.346689 4.211629 43 H 6.842893 5.655453 6.600204 8.272012 9.364263 44 H 7.148114 8.296823 3.768505 4.600382 6.604083 45 H 7.950566 6.661301 7.481513 9.248916 11.196142 46 H 5.532153 4.945177 4.343715 5.923237 9.467840 47 H 9.688483 8.460739 8.857928 10.691079 13.300755 48 H 7.839257 7.199078 6.447328 8.003397 11.901975 41 42 43 44 45 41 H 0.000000 42 H 6.128410 0.000000 43 H 10.430955 7.511392 0.000000 44 H 5.504401 4.168697 9.340399 0.000000 45 H 11.600742 9.309166 2.267597 10.392465 0.000000 46 H 8.400489 8.019874 4.773706 7.653099 4.295278 47 H 13.147826 11.269417 4.703302 11.666507 2.461431 48 H 10.446684 10.252892 6.322223 9.328029 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557507071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3360 2949. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 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 0.000000739 -0.000003624 -0.000002101 2 9 0.000000433 -0.000002373 -0.000000171 3 9 -0.000000340 0.000001274 0.000000493 4 8 -0.000000392 0.000001426 0.000000574 5 7 -0.000000136 -0.000000961 0.000002949 6 7 0.000000019 -0.000000537 -0.000001464 7 7 -0.000000214 0.000000097 0.000004185 8 7 -0.000000034 -0.000000841 0.000005476 9 7 -0.000000483 0.000002769 -0.000000939 10 6 0.000000052 -0.000000007 0.000000395 11 6 0.000000215 -0.000000360 -0.000001523 12 6 0.000000110 -0.000001235 0.000001461 13 6 -0.000000199 0.000000287 0.000000170 14 6 -0.000000030 0.000001000 -0.000002758 15 6 0.000000308 -0.000000691 -0.000001658 16 6 0.000000301 -0.000000888 0.000000071 17 6 -0.000000377 0.000001905 0.000000649 18 6 0.000000373 -0.000001191 -0.000001667 19 6 -0.000000001 -0.000000596 0.000000070 20 6 -0.000000452 0.000002254 0.000000657 21 6 0.000000435 -0.000002358 0.000003772 22 6 0.000000630 -0.000002452 -0.000001786 23 6 -0.000000117 0.000000984 0.000000516 24 6 0.000000121 -0.000000351 -0.000001534 25 6 -0.000000460 -0.000000132 0.000004965 26 6 0.000000472 -0.000001075 -0.000001902 27 6 -0.000000191 0.000001338 -0.000001131 28 6 0.000000109 -0.000000296 -0.000001844 29 6 -0.000000255 0.000002064 -0.000000719 30 6 -0.000000062 0.000001311 -0.000001253 31 6 -0.000000468 0.000002041 -0.000001037 32 1 0.000000419 -0.000001459 -0.000001984 33 1 0.000000110 -0.000001450 0.000001597 34 1 0.000000436 -0.000002545 0.000000963 35 1 -0.000000228 0.000002011 -0.000002400 36 1 -0.000000114 0.000001484 -0.000002717 37 1 0.000000127 0.000000664 -0.000004058 38 1 -0.000000392 0.000001503 0.000001848 39 1 -0.000000574 0.000002914 0.000000807 40 1 0.000000328 -0.000001598 0.000000011 41 1 -0.000000723 0.000003474 0.000000902 42 1 0.000000325 -0.000003088 0.000003407 43 1 0.000000872 -0.000003691 -0.000001999 44 1 -0.000000603 0.000001074 0.000006182 45 1 0.000000579 -0.000002376 -0.000002288 46 1 -0.000000314 0.000001917 -0.000000702 47 1 0.000000285 -0.000000966 -0.000002033 48 1 -0.000000639 0.000003350 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000083 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= 7.28D-12 DEPred=-5.61D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00058 0.00286 0.00443 0.00498 0.00531 Eigenvalues --- 0.00768 0.00972 0.01262 0.01413 0.01488 Eigenvalues --- 0.01550 0.01806 0.01916 0.02087 0.02099 Eigenvalues --- 0.02148 0.02151 0.02177 0.02186 0.02189 Eigenvalues --- 0.02197 0.02201 0.02209 0.02217 0.02238 Eigenvalues --- 0.02260 0.02274 0.02282 0.02304 0.02322 Eigenvalues --- 0.02482 0.02505 0.02613 0.02827 0.04043 Eigenvalues --- 0.04880 0.05128 0.05380 0.05644 0.05699 Eigenvalues --- 0.05729 0.05819 0.06708 0.06948 0.07112 Eigenvalues --- 0.07797 0.08469 0.08647 0.09240 0.12430 Eigenvalues --- 0.14457 0.15002 0.15948 0.15949 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16025 0.16060 0.16180 0.16446 0.17208 Eigenvalues --- 0.17538 0.19393 0.20410 0.20974 0.22046 Eigenvalues --- 0.22486 0.22733 0.23398 0.23930 0.24100 Eigenvalues --- 0.24330 0.24604 0.24900 0.24969 0.25006 Eigenvalues --- 0.25367 0.25577 0.25984 0.26820 0.27714 Eigenvalues --- 0.28306 0.28833 0.29719 0.30932 0.31466 Eigenvalues --- 0.32683 0.33840 0.33971 0.34282 0.34560 Eigenvalues --- 0.34575 0.34587 0.34736 0.34921 0.35131 Eigenvalues --- 0.35474 0.35496 0.35539 0.35592 0.35656 Eigenvalues --- 0.35684 0.35729 0.35900 0.36127 0.36386 Eigenvalues --- 0.37335 0.39813 0.40857 0.41958 0.42634 Eigenvalues --- 0.42913 0.43439 0.44326 0.45854 0.46031 Eigenvalues --- 0.46745 0.46939 0.47304 0.47511 0.47663 Eigenvalues --- 0.48003 0.49254 0.49845 0.50330 0.52544 Eigenvalues --- 0.52995 0.53402 0.54871 0.56731 0.60724 Eigenvalues --- 0.65629 0.66372 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.48488774D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26500 0.73500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 -0.00000 0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 0.00000 1.92119 A13 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 0.00000 -0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 -0.00000 0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 -0.00000 0.00000 0.00000 2.09155 A54 1.92512 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 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.216528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551664 2.612936 2 9 0 -3.555101 -0.922802 1.741025 3 9 0 -6.939258 -0.986340 -1.489686 4 8 0 -0.783662 0.305890 -1.222787 5 7 0 -2.202656 2.004553 0.783889 6 7 0 1.568930 -1.037421 0.238784 7 7 0 -1.993804 2.742331 -0.326049 8 7 0 -3.828338 3.466537 0.764707 9 7 0 8.696013 0.782075 -1.730434 10 6 0 -1.506523 -0.179910 -0.117327 11 6 0 -0.867714 -1.538439 0.290341 12 6 0 -1.386790 0.833841 1.046040 13 6 0 -2.976340 -0.397638 -0.489752 14 6 0 -0.783186 -2.491328 -0.904676 15 6 0 0.498402 -1.350273 0.899351 16 6 0 -3.934560 -0.763538 0.453688 17 6 0 -3.420675 -0.238473 -1.802996 18 6 0 2.668655 -0.933055 1.066940 19 6 0 -5.270123 -0.967431 0.153969 20 6 0 -4.752582 -0.434100 -2.157529 21 6 0 -3.305237 2.438822 1.412653 22 6 0 2.415550 -1.174335 2.389864 23 6 0 -5.652261 -0.795298 -1.167866 24 6 0 3.973393 -0.574189 0.479872 25 6 0 -2.992453 3.607959 -0.292971 26 6 0 5.157646 -0.666668 1.223325 27 6 0 4.033519 -0.131385 -0.847771 28 6 0 6.374790 -0.316698 0.660804 29 6 0 5.246252 0.219590 -1.421605 30 6 0 6.420267 0.128637 -0.665910 31 6 0 7.680866 0.490583 -1.255537 32 1 0 -1.519943 -1.970051 1.056756 33 1 0 -0.342295 1.143730 1.130154 34 1 0 -1.717407 0.407341 1.992954 35 1 0 -0.124241 -2.073196 -1.666319 36 1 0 -1.773024 -2.650717 -1.338324 37 1 0 -0.383658 -3.455799 -0.584237 38 1 0 -1.025750 1.241037 -1.342347 39 1 0 -2.695440 0.037628 -2.559356 40 1 0 -5.980281 -1.247148 0.921836 41 1 0 -5.094471 -0.311552 -3.178027 42 1 0 -3.673154 1.985854 2.322826 43 1 0 3.094752 -1.143903 3.228894 44 1 0 -3.114142 4.364724 -1.054527 45 1 0 5.135030 -1.025848 2.246389 46 1 0 3.116499 -0.064132 -1.421042 47 1 0 7.289141 -0.391448 1.238430 48 1 0 5.289831 0.564463 -2.448572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444221 0.000000 3 F 8.739886 4.679107 0.000000 4 O 4.531814 4.239662 6.295432 0.000000 5 N 4.975185 3.363721 6.045658 2.987599 0.000000 6 N 2.561260 5.340933 8.682136 3.078208 4.876024 7 N 5.885891 4.488167 6.301948 2.864408 1.349036 8 N 7.044493 4.504903 5.881176 4.817663 2.186460 9 N 9.345423 12.847079 15.736803 9.505193 11.251544 10 C 3.802658 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351138 2.387083 3.818173 12 C 3.569626 2.875825 6.369683 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953374 4.140473 6.364311 2.815248 5.007903 15 C 1.744671 4.161975 7.820405 2.981616 4.308585 16 C 5.224512 1.351514 3.585325 3.725909 3.281897 17 C 6.219248 3.611988 3.610803 2.754417 3.634103 18 C 2.535090 6.260163 9.942393 4.323924 5.695553 19 C 6.535727 2.337101 2.342641 4.862627 4.317273 20 C 7.373147 4.107494 2.352134 4.144111 4.593592 21 C 5.819583 3.386853 5.775934 4.225314 1.341499 22 C 1.715363 6.011068 10.129101 5.047501 5.832007 23 C 7.479770 3.588312 1.340308 4.991883 4.852658 24 C 3.981171 7.641352 11.096621 5.128660 6.699695 25 C 7.008955 4.998151 6.173895 4.080071 2.086701 26 C 4.698799 8.731872 12.401520 6.498343 7.842357 27 C 4.972761 8.057007 11.024737 4.851502 6.790760 28 C 6.074041 10.006846 13.503218 7.428254 8.886840 29 C 6.290231 9.421842 12.245226 6.033808 7.970980 30 C 6.756129 10.315368 13.431258 7.227594 8.942917 31 C 8.189864 11.714265 14.696400 8.466606 10.204674 32 H 2.789595 2.388896 6.068033 3.304289 4.042032 33 H 3.266886 3.868571 7.410849 2.536358 2.078907 34 H 3.216435 2.282514 6.429530 3.350099 2.061162 35 H 4.400097 4.970332 6.903399 2.508307 5.191470 36 H 4.818930 3.955234 5.429829 3.119889 5.134189 37 H 3.892180 4.677710 7.063565 3.836411 5.915738 38 H 5.159664 4.537290 6.320799 0.973346 2.547340 39 H 6.418625 4.489401 4.494741 2.348037 3.910104 40 H 6.953083 2.580265 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773602 5.424363 42 H 5.676767 2.968620 5.834091 4.872659 2.128624 43 H 2.451553 6.817858 11.089237 6.079593 6.629733 44 H 7.964970 5.997290 6.592023 4.683331 3.127458 45 H 4.424565 8.705423 12.639156 6.988535 8.072414 46 H 4.904316 7.432781 10.098189 3.922687 6.118381 47 H 6.775134 10.868879 14.499789 8.468413 9.800084 48 H 7.116331 9.899369 12.364266 6.201349 8.286134 6 7 8 9 10 6 N 0.000000 7 N 5.224810 0.000000 8 N 7.049308 2.253827 0.000000 9 N 7.614703 10.958426 13.049575 0.000000 10 C 3.212562 2.969933 4.411959 10.373971 0.000000 11 C 2.488154 4.469117 5.834389 10.046551 1.555593 12 C 3.590205 2.427638 3.601582 10.458222 1.547724 13 C 4.647534 3.294174 4.151074 11.797239 1.531818 14 C 2.992290 5.402925 6.896082 10.062418 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534385 16 C 5.514490 4.082357 4.242824 12.910874 2.561648 17 C 5.450077 3.619741 4.526190 12.159807 2.551252 18 C 1.380626 6.098148 7.852303 6.862654 4.404751 19 C 6.839938 4.972627 4.702321 14.200870 3.854669 20 C 6.787329 4.588561 4.960712 13.510226 3.842387 21 C 6.100798 2.198876 1.322750 12.516141 3.526183 22 C 2.315741 6.492986 7.947639 7.761998 4.759994 23 C 7.360903 5.158274 5.022428 14.445676 4.320819 24 C 2.460518 6.874319 8.790654 5.387768 5.526444 25 C 6.532117 1.322009 1.355502 12.110828 4.072689 26 C 3.739741 8.072489 9.901597 4.831520 6.815089 27 C 2.841777 6.697691 8.795108 4.832428 5.588199 28 C 4.877892 8.964648 10.882439 3.509045 7.920814 29 C 4.226070 7.744861 9.882854 3.508934 6.889174 30 C 5.070861 8.817227 10.873000 2.595999 7.951739 31 C 6.474840 9.976651 12.058170 1.158023 9.281875 32 H 3.328665 4.933886 5.913583 10.941132 2.140853 33 H 3.033932 2.720944 4.204935 9.487085 2.159551 34 H 3.995556 3.302476 3.914498 11.065413 2.200596 35 H 2.751196 5.336749 7.093579 9.271115 2.809735 36 H 4.032201 5.491667 6.787330 11.024452 2.768888 37 H 3.215356 6.409060 7.848834 10.085325 3.494321 38 H 3.797856 2.055207 4.152954 9.740325 1.936726 39 H 5.212501 3.577062 4.908184 11.445807 2.724767 40 H 7.582950 5.776258 5.184051 15.051441 4.715227 41 H 7.523456 5.203279 5.605552 13.909313 4.717900 42 H 6.400224 3.226300 2.155050 13.071889 3.916525 43 H 3.358605 7.323513 8.675111 7.725183 5.770460 44 H 7.265466 2.101903 2.150913 12.360096 4.910854 45 H 4.092393 8.463858 10.135032 5.635983 7.100211 46 H 2.469268 5.932153 8.091593 5.651793 4.804728 47 H 5.842721 9.921756 11.777385 3.488639 8.902053 48 H 4.861380 7.893007 10.093968 3.487858 7.223519 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842078 4.493776 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423686 5.880130 4.269742 2.216338 19 C 4.441380 4.372716 2.449588 4.855471 5.829069 20 C 4.722693 4.816542 2.436770 4.643052 6.144650 21 C 4.797885 2.528004 3.431154 6.003093 5.393365 22 C 3.914127 4.505156 6.161812 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162720 6.512453 24 C 4.939840 5.570876 7.019269 5.312009 3.585224 25 C 5.598230 3.473735 4.010460 6.515854 6.179950 26 C 6.159173 6.716592 8.316774 6.568962 4.720257 27 C 5.224670 5.822193 7.024044 5.364067 4.127369 28 C 7.354166 7.855843 9.421994 7.643060 5.971358 29 C 6.588020 7.103789 8.298213 6.631019 5.513020 30 C 7.537123 8.023604 9.412981 7.668831 6.301246 31 C 8.921036 9.361489 10.721539 8.980817 7.721405 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641987 34 H 2.721567 1.089888 2.897711 4.203726 3.032324 35 H 2.160379 4.171545 3.510879 1.090479 2.737328 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722554 38 H 3.227403 2.449602 2.686443 3.765759 3.750085 39 H 3.734346 3.917320 2.133453 3.576353 4.908111 40 H 5.159649 5.044413 3.426063 5.647470 6.479542 41 H 5.603597 5.735988 3.423553 5.339169 6.998870 42 H 4.941874 2.860904 3.751956 6.230075 5.527920 43 H 4.948928 5.362886 7.158449 5.825835 3.494337 44 H 6.457743 4.456822 4.797713 7.243015 7.037707 45 H 6.334178 6.887193 8.583440 6.863099 4.839223 46 H 4.579996 5.212721 6.172618 4.622278 3.727307 47 H 8.291487 8.764139 10.409936 8.611903 6.866474 48 H 7.059689 7.540699 8.549397 6.971586 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767489 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401583 4.185885 6.868512 4.128877 4.805693 22 C 6.651423 7.246891 1.368359 8.006973 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745737 1.475051 9.257616 9.116916 25 C 4.533768 4.154346 7.383652 5.130471 4.786739 26 C 9.125236 9.106567 2.508086 10.486770 10.473628 27 C 8.098375 7.515911 2.484279 9.394691 8.888345 28 C 10.321107 10.100869 3.778925 11.674088 11.479338 29 C 9.421813 8.687399 3.763702 10.699794 10.047168 30 C 10.453320 9.913217 4.266679 11.770250 11.286016 31 C 11.807302 11.138916 5.704639 13.108800 12.500371 32 H 2.765816 3.845689 4.315068 3.985489 4.810481 33 H 4.123062 4.471049 3.658258 5.449168 5.722677 34 H 2.942119 4.210396 4.678857 4.230090 5.210261 35 H 4.552819 3.775098 4.070737 5.569225 4.934517 36 H 3.383044 2.957971 5.335181 4.158136 3.802927 37 H 4.575419 4.589120 4.290366 5.533034 5.540163 38 H 3.962983 2.852510 4.917313 5.013083 4.166520 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334841 4.694015 7.093364 3.997017 5.205278 43 H 7.566880 8.281939 2.213608 8.913891 9.544528 44 H 5.408038 4.673713 8.124520 5.877125 5.189394 45 H 9.248786 9.498293 2.735456 10.613616 10.840181 46 H 7.329475 6.550643 2.673134 8.580911 7.912125 47 H 11.257253 11.134354 4.655281 12.619150 12.511493 48 H 9.760947 8.771225 4.633783 10.983285 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836464 0.000000 23 C 4.756799 8.825570 0.000000 24 C 7.932639 2.536754 9.768170 0.000000 25 C 2.091380 7.701587 5.218113 8.161536 0.000000 26 C 9.016668 3.022851 11.071966 1.401331 9.327149 27 C 8.097704 3.766676 9.713783 1.400830 7.978395 28 C 10.092625 4.404630 12.174689 2.421930 10.200876 29 C 9.278252 4.948050 10.948606 2.421955 8.979484 30 C 10.209936 5.203196 12.118232 2.791768 10.042115 31 C 11.472111 6.616982 13.395278 4.229745 11.160838 32 H 4.769915 4.230655 4.837876 5.697189 5.924884 33 H 3.245934 3.816544 6.102169 4.690339 3.888579 34 H 2.642889 4.443036 5.188468 5.969760 4.134629 35 H 6.321163 4.869406 5.695655 4.862486 6.510626 36 H 5.984893 5.798555 4.303500 6.374881 6.461485 37 H 6.875299 4.678239 5.931025 5.331032 7.535737 38 H 3.771044 5.621918 5.057837 5.622007 3.251374 39 H 4.681286 7.217053 3.372359 7.354221 4.239338 40 H 4.580735 8.523519 2.163012 9.986182 5.828803 41 H 5.642717 9.388622 2.141469 9.781378 5.301377 42 H 1.081183 6.860291 4.882274 8.271637 3.152297 43 H 7.556091 1.079913 9.796084 2.941718 8.487508 44 H 3.135697 8.551170 5.751585 8.773848 1.080495 45 H 9.161722 2.727307 11.317064 2.161939 9.694148 46 H 7.452066 4.030743 8.802832 2.146602 7.216377 47 H 10.967298 5.068590 13.169406 3.406316 11.137847 48 H 9.607157 5.890278 11.100385 3.406658 9.083266 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152142 8.075714 7.531148 8.391603 33 H 5.790991 4.968486 6.890020 6.212678 7.070255 34 H 7.000870 6.436854 8.233013 7.758029 8.565569 35 H 6.182774 4.661289 7.123075 5.844566 6.977068 36 H 7.650665 6.348512 8.708101 7.583919 8.677958 37 H 6.461624 5.534675 7.555177 6.775364 7.690790 38 H 6.961063 5.265391 7.823499 6.355127 7.558979 39 H 8.745036 6.945284 9.631409 8.024840 9.310721 40 H 11.157117 10.229986 12.392806 11.561923 12.577253 41 H 11.162612 9.422459 12.094651 10.502270 11.793798 42 H 9.285892 8.598150 10.441515 9.833425 10.689197 43 H 2.916435 4.304145 4.247116 5.302377 5.277111 44 H 9.946155 8.446704 10.719044 9.338794 10.440326 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395787 3.329845 0.000000 34 H 9.944202 2.562704 1.782589 0.000000 35 H 8.225655 3.061660 4.268070 4.699098 0.000000 36 H 9.962462 2.502751 4.747440 4.522413 1.777525 37 H 9.003395 2.488262 4.908820 4.831630 1.774765 38 H 8.739329 4.038688 2.567068 3.506803 3.449901 39 H 10.467704 4.299864 4.513672 4.670842 3.444438 40 H 13.942295 4.520554 6.127526 4.696458 6.455548 41 H 12.944057 5.784570 6.577343 6.217750 5.485602 42 H 11.998095 4.678507 3.636792 2.534849 6.707007 43 H 6.619222 5.166828 4.631552 5.204881 5.931999 44 H 11.470901 6.865010 4.778155 5.186414 7.124648 45 H 4.587410 6.826083 5.996178 7.005295 6.638234 46 H 4.600929 5.591833 4.464391 5.936691 3.820850 47 H 2.674192 8.951254 7.785070 9.073328 8.137818 48 H 2.673170 8.067472 6.698035 8.297784 6.073001 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800758 0.000000 39 H 3.093375 4.631356 2.391061 0.000000 40 H 4.977885 6.202304 5.988737 4.955757 0.000000 41 H 4.459620 6.229429 4.725965 2.502005 4.297544 42 H 6.205827 6.991665 4.582247 5.346701 4.211640 43 H 6.842894 5.655455 6.600206 8.272011 9.364262 44 H 7.148115 8.296824 3.768507 4.600390 6.604080 45 H 7.950570 6.661308 7.481511 9.248915 11.196140 46 H 5.532151 4.945174 4.343718 5.923238 9.467841 47 H 9.688487 8.460746 8.857925 10.691078 13.300753 48 H 7.839257 7.199078 6.447329 8.003398 11.901975 41 42 43 44 45 41 H 0.000000 42 H 6.128426 0.000000 43 H 10.430955 7.511384 0.000000 44 H 5.504409 4.168697 9.340398 0.000000 45 H 11.600741 9.309151 2.267595 10.392457 0.000000 46 H 8.400490 8.019873 4.773707 7.653103 4.295278 47 H 13.147826 11.269401 4.703300 11.666496 2.461430 48 H 10.446685 10.252886 6.322223 9.328028 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555905064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000724 -0.000003271 -0.000001933 2 9 0.000000459 -0.000002431 -0.000000199 3 9 -0.000000287 0.000001275 0.000000501 4 8 -0.000000314 0.000001387 0.000000623 5 7 -0.000000003 -0.000001127 0.000003115 6 7 0.000000171 -0.000000267 -0.000001538 7 7 -0.000000137 0.000000371 0.000003938 8 7 -0.000000049 -0.000001278 0.000005232 9 7 -0.000000488 0.000002725 -0.000000951 10 6 -0.000000008 0.000000025 0.000000268 11 6 0.000000172 -0.000000462 -0.000001598 12 6 0.000000189 -0.000001415 0.000001448 13 6 -0.000000082 0.000000340 0.000000306 14 6 -0.000000030 0.000001011 -0.000002760 15 6 0.000000344 -0.000000958 -0.000001655 16 6 0.000000171 -0.000000878 0.000000122 17 6 -0.000000425 0.000001936 0.000000561 18 6 0.000000300 -0.000001164 -0.000001672 19 6 0.000000071 -0.000000624 0.000000106 20 6 -0.000000471 0.000002274 0.000000676 21 6 0.000000042 -0.000002013 0.000003820 22 6 0.000000635 -0.000002663 -0.000001879 23 6 -0.000000174 0.000000970 0.000000492 24 6 0.000000164 -0.000000307 -0.000001499 25 6 -0.000000438 0.000000027 0.000005216 26 6 0.000000297 -0.000001139 -0.000001911 27 6 -0.000000222 0.000001326 -0.000000964 28 6 0.000000140 -0.000000403 -0.000001665 29 6 -0.000000427 0.000002131 -0.000000866 30 6 -0.000000189 0.000001266 -0.000001224 31 6 -0.000000183 0.000002155 -0.000001143 32 1 0.000000385 -0.000001429 -0.000001947 33 1 0.000000195 -0.000001440 0.000001582 34 1 0.000000427 -0.000002579 0.000001016 35 1 -0.000000229 0.000002015 -0.000002401 36 1 -0.000000112 0.000001482 -0.000002713 37 1 0.000000127 0.000000669 -0.000004032 38 1 -0.000000425 0.000001553 0.000001877 39 1 -0.000000575 0.000002936 0.000000788 40 1 0.000000323 -0.000001611 -0.000000019 41 1 -0.000000716 0.000003486 0.000000913 42 1 0.000000370 -0.000003146 0.000003370 43 1 0.000000825 -0.000003737 -0.000002028 44 1 -0.000000566 0.000001027 0.000006188 45 1 0.000000603 -0.000002388 -0.000002362 46 1 -0.000000319 0.000001960 -0.000000693 47 1 0.000000342 -0.000001000 -0.000002060 48 1 -0.000000608 0.000003383 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000047 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 17 18 27 DE= 3.37D-11 DEPred=-1.22D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00099 0.00258 0.00310 0.00452 0.00574 Eigenvalues --- 0.00764 0.00972 0.01262 0.01419 0.01500 Eigenvalues --- 0.01567 0.01808 0.01919 0.02088 0.02099 Eigenvalues --- 0.02148 0.02152 0.02167 0.02183 0.02187 Eigenvalues --- 0.02188 0.02200 0.02210 0.02216 0.02236 Eigenvalues --- 0.02242 0.02270 0.02281 0.02283 0.02305 Eigenvalues --- 0.02486 0.02511 0.02554 0.02820 0.04048 Eigenvalues --- 0.04890 0.05159 0.05358 0.05643 0.05693 Eigenvalues --- 0.05720 0.05829 0.06713 0.07022 0.07157 Eigenvalues --- 0.07801 0.08431 0.08701 0.09235 0.12483 Eigenvalues --- 0.14467 0.15056 0.15940 0.15955 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16030 0.16045 0.16150 0.16429 0.17245 Eigenvalues --- 0.17429 0.19427 0.20425 0.21134 0.22048 Eigenvalues --- 0.22497 0.22736 0.23385 0.23916 0.24078 Eigenvalues --- 0.24270 0.24478 0.24900 0.24998 0.25053 Eigenvalues --- 0.25342 0.25596 0.25981 0.26773 0.27671 Eigenvalues --- 0.28393 0.28954 0.29744 0.30811 0.31487 Eigenvalues --- 0.32713 0.33841 0.34017 0.34345 0.34557 Eigenvalues --- 0.34566 0.34587 0.34762 0.34925 0.35081 Eigenvalues --- 0.35472 0.35497 0.35517 0.35592 0.35649 Eigenvalues --- 0.35696 0.35724 0.35897 0.36122 0.36379 Eigenvalues --- 0.37306 0.39852 0.40639 0.41955 0.42608 Eigenvalues --- 0.42985 0.43553 0.44269 0.45762 0.45945 Eigenvalues --- 0.46728 0.46922 0.47262 0.47520 0.47652 Eigenvalues --- 0.48006 0.49230 0.49652 0.50316 0.52537 Eigenvalues --- 0.52991 0.53313 0.54817 0.56742 0.60660 Eigenvalues --- 0.65591 0.66018 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.79554922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72299 0.27701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 -0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 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 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.009748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757145 -1.551652 2.612942 2 9 0 -3.555107 -0.922816 1.741020 3 9 0 -6.939248 -0.986347 -1.489707 4 8 0 -0.783658 0.305906 -1.222771 5 7 0 -2.202671 2.004555 0.783902 6 7 0 1.568933 -1.037414 0.238788 7 7 0 -1.993809 2.742342 -0.326028 8 7 0 -3.828369 3.466521 0.764702 9 7 0 8.696019 0.782040 -1.730456 10 6 0 -1.506524 -0.179902 -0.117317 11 6 0 -0.867711 -1.538429 0.290349 12 6 0 -1.386802 0.833846 1.046054 13 6 0 -2.976337 -0.397634 -0.489750 14 6 0 -0.783182 -2.491317 -0.904669 15 6 0 0.498405 -1.350262 0.899358 16 6 0 -3.934560 -0.763545 0.453682 17 6 0 -3.420667 -0.238461 -1.802995 18 6 0 2.668660 -0.933047 1.066942 19 6 0 -5.270121 -0.967443 0.153955 20 6 0 -4.752572 -0.434091 -2.157536 21 6 0 -3.305267 2.438807 1.412650 22 6 0 2.415556 -1.174321 2.389867 23 6 0 -5.652254 -0.795302 -1.167881 24 6 0 3.973398 -0.574188 0.479870 25 6 0 -2.992470 3.607958 -0.292963 26 6 0 5.157651 -0.666660 1.223323 27 6 0 4.033523 -0.131400 -0.847778 28 6 0 6.374795 -0.316699 0.660798 29 6 0 5.246257 0.219567 -1.421617 30 6 0 6.420272 0.128621 -0.665922 31 6 0 7.680872 0.490557 -1.255554 32 1 0 -1.519938 -1.970043 1.056764 33 1 0 -0.342308 1.143739 1.130175 34 1 0 -1.717422 0.407342 1.992965 35 1 0 -0.124239 -2.073182 -1.666313 36 1 0 -1.773019 -2.650708 -1.338316 37 1 0 -0.383650 -3.455787 -0.584232 38 1 0 -1.025749 1.241053 -1.342328 39 1 0 -2.695430 0.037650 -2.559350 40 1 0 -5.980281 -1.247169 0.921817 41 1 0 -5.094456 -0.311537 -3.178035 42 1 0 -3.673193 1.985830 2.322815 43 1 0 3.094759 -1.143889 3.228896 44 1 0 -3.114154 4.364726 -1.054516 45 1 0 5.135035 -1.025828 2.246391 46 1 0 3.116503 -0.064152 -1.421049 47 1 0 7.289147 -0.391444 1.238424 48 1 0 5.289836 0.564428 -2.448588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444232 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531809 4.239662 6.295431 0.000000 5 N 4.975188 3.363726 6.045656 2.987598 0.000000 6 N 2.561260 5.340938 8.682134 3.078206 4.876036 7 N 5.885888 4.488175 6.301955 2.864408 1.349036 8 N 7.044500 4.504902 5.881154 4.817655 2.186460 9 N 9.345424 12.847091 15.736795 9.505195 11.251576 10 C 3.802658 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351139 2.387083 3.818173 12 C 3.569628 2.875828 6.369682 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826881 14 C 3.953374 4.140463 6.364303 2.815252 5.007902 15 C 1.744671 4.161979 7.820406 2.981612 4.308589 16 C 5.224520 1.351514 3.585325 3.725909 3.281899 17 C 6.219251 3.611988 3.610803 2.754416 3.634098 18 C 2.535090 6.260172 9.942393 4.323920 5.695566 19 C 6.535736 2.337101 2.342641 4.862627 4.317274 20 C 7.373153 4.107494 2.352134 4.144111 4.593587 21 C 5.819592 3.386850 5.775913 4.225307 1.341499 22 C 1.715362 6.011079 10.129106 5.047494 5.832014 23 C 7.479778 3.588312 1.340308 4.991883 4.852656 24 C 3.981171 7.641363 11.096619 5.128658 6.699714 25 C 7.008956 4.998155 6.173888 4.080066 2.086701 26 C 4.698799 8.731883 12.401520 6.498340 7.842373 27 C 4.972762 8.057017 11.024732 4.851504 6.790787 28 C 6.074041 10.006858 13.503216 7.428252 8.886861 29 C 6.290231 9.421853 12.245219 6.033811 7.971011 30 C 6.756129 10.315380 13.431253 7.227595 8.942945 31 C 8.189864 11.714277 14.696393 8.466607 10.204704 32 H 2.789597 2.388892 6.068039 3.304289 4.042030 33 H 3.266884 3.868573 7.410848 2.536358 2.078908 34 H 3.216443 2.282516 6.429529 3.350099 2.061162 35 H 4.400098 4.970323 6.903387 2.508310 5.191471 36 H 4.818931 3.955219 5.429820 3.119896 5.134187 37 H 3.892180 4.677700 7.063560 3.836413 5.915738 38 H 5.159658 4.537291 6.320800 0.973346 2.547338 39 H 6.418626 4.489401 4.494741 2.348037 3.910097 40 H 6.953094 2.580265 2.608274 5.832340 4.986288 41 H 8.325535 5.190410 2.590189 4.773601 5.424357 42 H 5.676781 2.968610 5.834061 4.872652 2.128624 43 H 2.451553 6.817871 11.089244 6.079586 6.629740 44 H 7.964969 5.997296 6.592019 4.683326 3.127458 45 H 4.424565 8.705434 12.639158 6.988529 8.072424 46 H 4.904316 7.432790 10.098183 3.922693 6.118412 47 H 6.775134 10.868891 14.499788 8.468410 9.800102 48 H 7.116331 9.899380 12.364257 6.201354 8.286170 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049318 2.253827 0.000000 9 N 7.614702 10.958450 13.049618 0.000000 10 C 3.212565 2.969936 4.411952 10.373978 0.000000 11 C 2.488154 4.469119 5.834384 10.046549 1.555593 12 C 3.590218 2.427638 3.601581 10.458248 1.547724 13 C 4.647534 3.294179 4.151060 11.797240 1.531818 14 C 2.992286 5.402928 6.896071 10.062407 2.546721 15 C 1.296247 4.945919 6.476149 8.869244 2.534386 16 C 5.514492 4.082365 4.242814 12.910880 2.561648 17 C 5.450075 3.619743 4.526166 12.159801 2.551252 18 C 1.380626 6.098153 7.852320 6.862654 4.404753 19 C 6.839939 4.972636 4.702308 14.200872 3.854669 20 C 6.787326 4.588564 4.960686 13.510217 3.842386 21 C 6.100811 2.198877 1.322750 12.516184 3.526175 22 C 2.315741 6.492984 7.947652 7.761999 4.759995 23 C 7.360902 5.158280 5.022407 14.445671 4.320819 24 C 2.460518 6.874330 8.790678 5.387768 5.526449 25 C 6.532124 1.322008 1.355502 12.110861 4.072685 26 C 3.739741 8.072495 9.901619 4.831520 6.815092 27 C 2.841776 6.697713 8.795139 4.832428 5.588206 28 C 4.877892 8.964658 10.882468 3.509046 7.920818 29 C 4.226068 7.744886 9.882891 3.508934 6.889181 30 C 5.070860 8.817246 10.873035 2.595999 7.951745 31 C 6.474839 9.976673 12.058209 1.158023 9.281882 32 H 3.328665 4.933887 5.913576 10.941130 2.140853 33 H 3.033949 2.720940 4.204938 9.487117 2.159551 34 H 3.995571 3.302476 3.914499 11.065442 2.200596 35 H 2.751192 5.336753 7.093569 9.271103 2.809735 36 H 4.032198 5.491672 6.787315 11.024441 2.768888 37 H 3.215349 6.409063 7.848825 10.085306 3.494321 38 H 3.797857 2.055207 4.152946 9.740334 1.936726 39 H 5.212498 3.577060 4.908160 11.445798 2.724767 40 H 7.582952 5.776268 5.184042 15.051446 4.715227 41 H 7.523452 5.203281 5.605522 13.909299 4.717900 42 H 6.400240 3.226300 2.155050 13.071937 3.916515 43 H 3.358605 7.323510 8.675126 7.725185 5.770460 44 H 7.265471 2.101903 2.150914 12.360126 4.910851 45 H 4.092394 8.463857 10.135049 5.635983 7.100212 46 H 2.469265 5.932181 8.091626 5.651793 4.804737 47 H 5.842721 9.921764 11.777413 3.488639 8.902056 48 H 4.861379 7.893038 10.094010 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060327 0.000000 15 C 1.507505 2.888919 3.861471 2.489776 0.000000 16 C 3.167441 3.064904 1.393609 3.842070 4.493779 17 C 3.548182 3.661084 1.395485 3.583110 4.888552 18 C 3.670899 4.423699 5.880132 4.269738 2.216338 19 C 4.441379 4.372717 2.449588 4.855461 5.829071 20 C 4.722695 4.816541 2.436770 4.643050 6.144650 21 C 4.797879 2.528004 3.431139 6.003083 5.393370 22 C 3.914127 4.505163 6.161814 4.777067 2.434757 23 C 5.056730 5.074417 2.789001 5.162713 6.512454 24 C 4.939839 5.570894 7.019270 5.312004 3.585224 25 C 5.598227 3.473735 4.010455 6.515849 6.179950 26 C 6.159173 6.716606 8.316776 6.568959 4.720258 27 C 5.224668 5.822218 7.024045 5.364056 4.127368 28 C 7.354166 7.855862 9.421995 7.643055 5.971358 29 C 6.588018 7.103816 8.298215 6.631007 5.513019 30 C 7.537122 8.023628 9.412983 7.668822 6.301246 31 C 8.921035 9.361514 10.721541 8.980807 7.721404 32 H 1.095026 2.807069 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189104 2.641991 34 H 2.721569 1.089888 2.897711 4.203726 3.032332 35 H 2.160379 4.171548 3.510873 1.090479 2.737328 36 H 2.170091 4.239870 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010393 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765763 3.750082 39 H 3.734350 3.917318 2.133454 3.576358 4.908110 40 H 5.159647 5.044414 3.426063 5.647459 6.479546 41 H 5.603600 5.735986 3.423553 5.339168 6.998870 42 H 4.941867 2.860904 3.751936 6.230061 5.527927 43 H 4.948928 5.362892 7.158452 5.825835 3.494337 44 H 6.457740 4.456821 4.797710 7.243012 7.037705 45 H 6.334179 6.887202 8.583442 6.863100 4.839225 46 H 4.579993 5.212749 6.172620 4.622264 3.727305 47 H 8.291487 8.764156 10.409937 8.611899 6.866474 48 H 7.059686 7.540729 8.549399 6.971571 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767488 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401571 4.185864 6.868531 4.128862 4.805669 22 C 6.651430 7.246891 1.368359 8.006980 8.521084 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910268 7.745733 1.475051 9.257619 9.116912 25 C 4.533768 4.154334 7.383661 5.130470 4.786726 26 C 9.125242 9.106564 2.508086 10.486775 10.473625 27 C 8.098380 7.515907 2.484279 9.394692 8.888338 28 C 10.321113 10.100865 3.778926 11.674092 11.479333 29 C 9.421818 8.687394 3.763701 10.699795 10.047160 30 C 10.453326 9.913212 4.266679 11.770253 11.286009 31 C 11.807308 11.138910 5.704639 13.108802 12.500363 32 H 2.765817 3.845695 4.315068 3.985492 4.810488 33 H 4.123063 4.471047 3.658274 5.449168 5.722676 34 H 2.942120 4.210395 4.678875 4.230090 5.210259 35 H 4.552809 3.775092 4.070734 5.569213 4.934510 36 H 3.383031 2.957974 5.335179 4.158122 3.802926 37 H 4.575411 4.589122 4.290359 5.533026 5.540163 38 H 3.962985 2.852509 4.917310 5.013084 4.166519 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153606 3.872172 8.655860 1.082675 3.413323 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334821 4.693990 7.093389 3.996992 5.205248 43 H 7.566888 8.281938 2.213608 8.913900 9.544530 44 H 5.408040 4.673703 8.124526 5.877127 5.189384 45 H 9.248792 9.498291 2.735456 10.613622 10.840180 46 H 7.329479 6.550638 2.673133 8.580911 7.912118 47 H 11.257259 11.134350 4.655281 12.619155 12.511489 48 H 9.760951 8.771219 4.633783 10.983285 10.096123 21 22 23 24 25 21 C 0.000000 22 C 6.836480 0.000000 23 C 4.756779 8.825575 0.000000 24 C 7.932666 2.536754 9.768170 0.000000 25 C 2.091380 7.701591 5.218106 8.161552 0.000000 26 C 9.016693 3.022852 11.071967 1.401331 9.327162 27 C 8.097737 3.766676 9.713779 1.400830 7.978420 28 C 10.092656 4.404631 12.174688 2.421930 10.200894 29 C 9.278289 4.948051 10.948601 2.421955 8.979514 30 C 10.209972 5.203197 12.118229 2.791769 10.042141 31 C 11.472151 6.616984 13.395274 4.229745 11.160869 32 H 4.769907 4.230656 4.837881 5.697189 5.924880 33 H 3.245939 3.816548 6.102168 4.690362 3.888580 34 H 2.642890 4.443050 5.188468 5.969781 4.134629 35 H 6.321155 4.869405 5.695644 4.862480 6.510621 36 H 5.984878 5.798554 4.303492 6.374876 6.461480 37 H 6.875290 4.678237 5.931021 5.331022 7.535732 38 H 3.771037 5.621911 5.057838 5.622008 3.251369 39 H 4.681265 7.217049 3.372359 7.354214 4.239321 40 H 4.580724 8.523529 2.163012 9.986188 5.828805 41 H 5.642692 9.388621 2.141469 9.781372 5.301361 42 H 1.081183 6.860315 4.882246 8.271668 3.152297 43 H 7.556109 1.079913 9.796090 2.941719 8.487513 44 H 3.135697 8.551170 5.751582 8.773859 1.080495 45 H 9.161743 2.727307 11.317067 2.161939 9.694154 46 H 7.452100 4.030743 8.802827 2.146602 7.216406 47 H 10.967328 5.068591 13.169406 3.406316 11.137863 48 H 9.607198 5.890279 11.100378 3.406658 9.083302 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391601 33 H 5.791008 4.968519 6.890042 6.212712 7.070284 34 H 7.000890 6.436881 8.233036 7.758057 8.565596 35 H 6.182772 4.661277 7.123070 5.844553 6.977059 36 H 7.650662 6.348502 8.708096 7.583907 8.677949 37 H 6.461618 5.534657 7.555168 6.775344 7.690775 38 H 6.961060 5.265400 7.823500 6.355137 7.558985 39 H 8.745030 6.945277 9.631402 8.024831 9.310713 40 H 11.157124 10.229989 12.392813 11.561926 12.577258 41 H 11.162606 9.422449 12.094643 10.502258 11.793787 42 H 9.285925 8.598186 10.441552 9.833465 10.689238 43 H 2.916435 4.304147 4.247118 5.302379 5.277113 44 H 9.946163 8.446726 10.719058 9.338821 10.440348 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395819 3.329841 0.000000 34 H 9.944231 2.562700 1.782589 0.000000 35 H 8.225645 3.061660 4.268077 4.699101 0.000000 36 H 9.962452 2.502750 4.747442 4.522410 1.777525 37 H 9.003378 2.488262 4.908823 4.831631 1.774765 38 H 8.739337 4.038688 2.567067 3.506803 3.449904 39 H 10.467695 4.299871 4.513669 4.670840 3.444437 40 H 13.942300 4.520555 6.127527 4.696460 6.455536 41 H 12.944044 5.784578 6.577341 6.217748 5.485595 42 H 11.998140 4.678496 3.636798 2.534851 6.706996 43 H 6.619225 5.166829 4.631555 5.204894 5.931998 44 H 11.470928 6.865008 4.778155 5.186414 7.124644 45 H 4.587410 6.826084 5.996187 7.005310 6.638236 46 H 4.600929 5.591830 4.464429 5.936719 3.820833 47 H 2.674191 8.951255 7.785089 9.073350 8.137815 48 H 2.673171 8.067469 6.698074 8.297815 6.072985 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800761 0.000000 39 H 3.093386 4.631363 2.391058 0.000000 40 H 4.977868 6.202294 5.988739 4.955757 0.000000 41 H 4.459623 6.229431 4.725964 2.502005 4.297544 42 H 6.205805 6.991652 4.582240 5.346677 4.211618 43 H 6.842893 5.655453 6.600198 8.272008 9.364274 44 H 7.148112 8.296821 3.768502 4.600374 6.604085 45 H 7.950571 6.661308 7.481505 9.248909 11.196149 46 H 5.532138 4.945152 4.343732 5.923230 9.467842 47 H 9.688484 8.460738 8.857924 10.691070 13.300760 48 H 7.839242 7.199055 6.447344 8.003389 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128395 0.000000 43 H 10.430955 7.511411 0.000000 44 H 5.504395 4.168697 9.340399 0.000000 45 H 11.600737 9.309179 2.267594 10.392458 0.000000 46 H 8.400479 8.019908 4.773709 7.653130 4.295278 47 H 13.147818 11.269438 4.703301 11.666508 2.461430 48 H 10.446670 10.252929 6.322225 9.328063 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553449077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2355 2248. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000613 -0.000002801 -0.000001896 2 9 0.000000456 -0.000002403 -0.000000213 3 9 -0.000000325 0.000001270 0.000000491 4 8 -0.000000300 0.000001327 0.000000595 5 7 -0.000000017 -0.000001190 0.000003146 6 7 0.000000063 -0.000000132 -0.000001442 7 7 -0.000000398 0.000000121 0.000003449 8 7 -0.000000009 -0.000001436 0.000005146 9 7 -0.000000497 0.000002787 -0.000000916 10 6 0.000000093 -0.000000080 0.000000300 11 6 0.000000125 -0.000000368 -0.000001608 12 6 0.000000274 -0.000001567 0.000001420 13 6 -0.000000173 0.000000363 0.000000372 14 6 -0.000000060 0.000000994 -0.000002811 15 6 0.000000453 -0.000001324 -0.000001778 16 6 0.000000253 -0.000000892 0.000000223 17 6 -0.000000455 0.000001920 0.000000502 18 6 0.000000227 -0.000000950 -0.000001555 19 6 -0.000000020 -0.000000578 0.000000001 20 6 -0.000000465 0.000002242 0.000000639 21 6 0.000000072 -0.000001683 0.000003970 22 6 0.000000749 -0.000003086 -0.000001920 23 6 -0.000000128 0.000001009 0.000000560 24 6 0.000000217 -0.000000335 -0.000001467 25 6 -0.000000259 0.000000251 0.000005592 26 6 0.000000360 -0.000001150 -0.000001935 27 6 -0.000000161 0.000001387 -0.000001101 28 6 0.000000086 -0.000000356 -0.000001808 29 6 -0.000000258 0.000002096 -0.000000760 30 6 -0.000000085 0.000001338 -0.000001301 31 6 -0.000000449 0.000002037 -0.000001062 32 1 0.000000364 -0.000001464 -0.000001925 33 1 0.000000192 -0.000001368 0.000001615 34 1 0.000000387 -0.000002611 0.000001017 35 1 -0.000000230 0.000002013 -0.000002400 36 1 -0.000000111 0.000001467 -0.000002718 37 1 0.000000138 0.000000682 -0.000004049 38 1 -0.000000404 0.000001617 0.000001875 39 1 -0.000000563 0.000002888 0.000000782 40 1 0.000000342 -0.000001590 0.000000008 41 1 -0.000000712 0.000003474 0.000000912 42 1 0.000000393 -0.000003133 0.000003387 43 1 0.000000857 -0.000003747 -0.000002040 44 1 -0.000000585 0.000000992 0.000006182 45 1 0.000000593 -0.000002404 -0.000002325 46 1 -0.000000323 0.000001969 -0.000000698 47 1 0.000000321 -0.000000997 -0.000002033 48 1 -0.000000640 0.000003402 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000081 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 2.77D-11 DEPred=-1.01D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00256 0.00390 0.00470 0.00593 Eigenvalues --- 0.00771 0.00965 0.01264 0.01420 0.01498 Eigenvalues --- 0.01565 0.01820 0.01918 0.02093 0.02103 Eigenvalues --- 0.02148 0.02152 0.02182 0.02187 0.02191 Eigenvalues --- 0.02198 0.02208 0.02214 0.02216 0.02238 Eigenvalues --- 0.02261 0.02269 0.02281 0.02293 0.02313 Eigenvalues --- 0.02495 0.02512 0.02567 0.02819 0.04045 Eigenvalues --- 0.04883 0.05138 0.05365 0.05642 0.05686 Eigenvalues --- 0.05720 0.05817 0.06682 0.06966 0.07021 Eigenvalues --- 0.07749 0.08466 0.08624 0.09234 0.12450 Eigenvalues --- 0.14294 0.14895 0.15943 0.15948 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16028 0.16041 0.16129 0.16381 0.17219 Eigenvalues --- 0.17532 0.19310 0.20410 0.20647 0.22058 Eigenvalues --- 0.22479 0.22742 0.23380 0.23951 0.24088 Eigenvalues --- 0.24350 0.24512 0.24904 0.24996 0.25043 Eigenvalues --- 0.25367 0.25592 0.25977 0.26835 0.27698 Eigenvalues --- 0.28190 0.28880 0.29697 0.30837 0.31466 Eigenvalues --- 0.32637 0.33814 0.33970 0.34295 0.34556 Eigenvalues --- 0.34566 0.34594 0.34748 0.34922 0.35116 Eigenvalues --- 0.35475 0.35496 0.35536 0.35584 0.35643 Eigenvalues --- 0.35674 0.35734 0.35896 0.36114 0.36381 Eigenvalues --- 0.37380 0.39815 0.40838 0.41956 0.42566 Eigenvalues --- 0.42811 0.43378 0.44242 0.45838 0.46007 Eigenvalues --- 0.46739 0.46837 0.47272 0.47492 0.47652 Eigenvalues --- 0.48040 0.49311 0.49711 0.50303 0.52570 Eigenvalues --- 0.53017 0.53333 0.54795 0.56713 0.60593 Eigenvalues --- 0.65562 0.65847 1.29995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.48050285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19910077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 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0.00000 0.00000 0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00001 -0.00001 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.891730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757135 -1.551666 2.612938 2 9 0 -3.555096 -0.922777 1.741036 3 9 0 -6.939267 -0.986342 -1.489659 4 8 0 -0.783666 0.305871 -1.222803 5 7 0 -2.202644 2.004556 0.783867 6 7 0 1.568928 -1.037424 0.238785 7 7 0 -1.993799 2.742324 -0.326080 8 7 0 -3.828322 3.466545 0.764684 9 7 0 8.696008 0.782105 -1.730415 10 6 0 -1.506523 -0.179917 -0.117334 11 6 0 -0.867716 -1.538444 0.290341 12 6 0 -1.386780 0.833845 1.046023 13 6 0 -2.976342 -0.397643 -0.489750 14 6 0 -0.783187 -2.491339 -0.904672 15 6 0 0.498400 -1.350277 0.899352 16 6 0 -3.934559 -0.763528 0.453699 17 6 0 -3.420682 -0.238494 -1.802994 18 6 0 2.668652 -0.933059 1.066941 19 6 0 -5.270125 -0.967419 0.153988 20 6 0 -4.752592 -0.434119 -2.157519 21 6 0 -3.305219 2.438834 1.412635 22 6 0 2.415548 -1.174342 2.389865 23 6 0 -5.652268 -0.795302 -1.167848 24 6 0 3.973390 -0.574189 0.479876 25 6 0 -2.992445 3.607956 -0.293001 26 6 0 5.157650 -0.666728 1.223310 27 6 0 4.033508 -0.131318 -0.847745 28 6 0 6.374793 -0.316751 0.660794 29 6 0 5.246241 0.219666 -1.421574 30 6 0 6.420263 0.128653 -0.665898 31 6 0 7.680862 0.490607 -1.255521 32 1 0 -1.519946 -1.970052 1.056757 33 1 0 -0.342283 1.143731 1.130126 34 1 0 -1.717391 0.407354 1.992943 35 1 0 -0.124242 -2.073210 -1.666317 36 1 0 -1.773024 -2.650730 -1.338319 37 1 0 -0.383659 -3.455808 -0.584228 38 1 0 -1.025753 1.241018 -1.342370 39 1 0 -2.695449 0.037595 -2.559361 40 1 0 -5.980280 -1.247124 0.921862 41 1 0 -5.094484 -0.311583 -3.178018 42 1 0 -3.673130 1.985875 2.322815 43 1 0 3.094750 -1.143908 3.228894 44 1 0 -3.114137 4.364714 -1.054563 45 1 0 5.135039 -1.025965 2.246355 46 1 0 3.116482 -0.064019 -1.421002 47 1 0 7.289151 -0.391549 1.238405 48 1 0 5.289814 0.564592 -2.448524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444215 0.000000 3 F 8.739880 4.679107 0.000000 4 O 4.531823 4.239663 6.295431 0.000000 5 N 4.975189 3.363715 6.045659 2.987600 0.000000 6 N 2.561260 5.340929 8.682137 3.078210 4.876014 7 N 5.885899 4.488160 6.301946 2.864409 1.349036 8 N 7.044494 4.504893 5.881178 4.817665 2.186460 9 N 9.345422 12.847067 15.736810 9.505193 11.251516 10 C 3.802661 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115377 6.351138 2.387083 3.818174 12 C 3.569629 2.875823 6.369684 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826883 14 C 3.953372 4.140487 6.364318 2.815242 5.007903 15 C 1.744671 4.161972 7.820403 2.981620 4.308582 16 C 5.224507 1.351514 3.585325 3.725909 3.281894 17 C 6.219247 3.611989 3.610803 2.754416 3.634108 18 C 2.535089 6.260156 9.942392 4.323931 5.695546 19 C 6.535720 2.337101 2.342641 4.862626 4.317271 20 C 7.373144 4.107494 2.352134 4.144110 4.593596 21 C 5.819582 3.386844 5.775937 4.225316 1.341499 22 C 1.715363 6.011061 10.129098 5.047511 5.832008 23 C 7.479764 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641344 11.096622 5.128665 6.699682 25 C 7.008960 4.998142 6.173894 4.080074 2.086701 26 C 4.698799 8.731869 12.401522 6.498358 7.842372 27 C 4.972759 8.056991 11.024741 4.851491 6.790707 28 C 6.074041 10.006842 13.503222 7.428266 8.886847 29 C 6.290229 9.421826 12.245231 6.033798 7.970928 30 C 6.756127 10.315358 13.431263 7.227596 8.942894 31 C 8.189862 11.714254 14.696407 8.466607 10.204647 32 H 2.789595 2.388903 6.068028 3.304289 4.042036 33 H 3.266897 3.868570 7.410849 2.536357 2.078908 34 H 3.216432 2.282513 6.429533 3.350099 2.061162 35 H 4.400097 4.970343 6.903409 2.508300 5.191467 36 H 4.818929 3.955253 5.429839 3.119881 5.134192 37 H 3.892176 4.677725 7.063573 3.836406 5.915739 38 H 5.159674 4.537287 6.320797 0.973346 2.547341 39 H 6.418626 4.489401 4.494742 2.348036 3.910111 40 H 6.953075 2.580265 2.608275 5.832339 4.986281 41 H 8.325528 5.190410 2.590189 4.773601 5.424368 42 H 5.676761 2.968612 5.834097 4.872661 2.128624 43 H 2.451554 6.817850 11.089233 6.079604 6.629734 44 H 7.964977 5.997281 6.592021 4.683333 3.127457 45 H 4.424566 8.705426 12.639155 6.988555 8.072454 46 H 4.904313 7.432759 10.098193 3.922660 6.118297 47 H 6.775134 10.868879 14.499793 8.468430 9.800106 48 H 7.116328 9.899349 12.364273 6.201330 8.286059 6 7 8 9 10 6 N 0.000000 7 N 5.224805 0.000000 8 N 7.049298 2.253827 0.000000 9 N 7.614703 10.958402 13.049543 0.000000 10 C 3.212559 2.969933 4.411960 10.373965 0.000000 11 C 2.488154 4.469117 5.834390 10.046552 1.555593 12 C 3.590193 2.427639 3.601582 10.458197 1.547724 13 C 4.647533 3.294172 4.151075 11.797238 1.531818 14 C 2.992292 5.402923 6.896084 10.062427 2.546721 15 C 1.296247 4.945919 6.476143 8.869245 2.534385 16 C 5.514488 4.082352 4.242819 12.910870 2.561648 17 C 5.450079 3.619744 4.526197 12.159814 2.551252 18 C 1.380626 6.098147 7.852296 6.862653 4.404750 19 C 6.839937 4.972622 4.702317 14.200869 3.854669 20 C 6.787331 4.588562 4.960719 13.510235 3.842386 21 C 6.100787 2.198877 1.322750 12.516108 3.526184 22 C 2.315741 6.492994 7.947638 7.761995 4.759997 23 C 7.360904 5.158271 5.022430 14.445682 4.320819 24 C 2.460518 6.874312 8.790640 5.387767 5.526442 25 C 6.532110 1.322009 1.355502 12.110801 4.072690 26 C 3.739737 8.072513 9.901614 4.831520 6.815094 27 C 2.841783 6.697640 8.795051 4.832427 5.588184 28 C 4.877889 8.964664 10.882448 3.509046 7.920818 29 C 4.226074 7.744810 9.882795 3.508934 6.889160 30 C 5.070862 8.817210 10.872974 2.595999 7.951734 31 C 6.474841 9.976630 12.058140 1.158023 9.281870 32 H 3.328666 4.933888 5.913585 10.941134 2.140853 33 H 3.033917 2.720944 4.204935 9.487053 2.159550 34 H 3.995541 3.302476 3.914498 11.065383 2.200596 35 H 2.751198 5.336744 7.093578 9.271124 2.809734 36 H 4.032203 5.491666 6.787335 11.024461 2.768888 37 H 3.215358 6.409058 7.848837 10.085336 3.494320 38 H 3.797857 2.055208 4.152956 9.740319 1.936726 39 H 5.212504 3.577068 4.908195 11.445817 2.724766 40 H 7.582949 5.776252 5.184043 15.051438 4.715227 41 H 7.523460 5.203282 5.605562 13.909327 4.717900 42 H 6.400210 3.226300 2.155050 13.071852 3.916526 43 H 3.358605 7.323522 8.675110 7.725177 5.770463 44 H 7.265462 2.101903 2.150913 12.360072 4.910855 45 H 4.092385 8.463908 10.135079 5.635984 7.100223 46 H 2.469278 5.932064 8.091502 5.651793 4.804702 47 H 5.842717 9.921790 11.777414 3.488639 8.902061 48 H 4.861387 7.892927 10.093881 3.487858 7.223499 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060335 0.000000 15 C 1.507505 2.888910 3.861470 2.489777 0.000000 16 C 3.167445 3.064902 1.393609 3.842089 4.493774 17 C 3.548177 3.661088 1.395485 3.583110 4.888552 18 C 3.670899 4.423676 5.880129 4.269741 2.216338 19 C 4.441381 4.372716 2.449588 4.855482 5.829067 20 C 4.722691 4.816545 2.436770 4.643054 6.144649 21 C 4.797885 2.528004 3.431156 6.003096 5.393360 22 C 3.914127 4.505155 6.161812 4.777066 2.434757 23 C 5.056730 5.074419 2.789001 5.162727 6.512452 24 C 4.939840 5.570862 7.019268 5.312012 3.585224 25 C 5.598231 3.473736 4.010460 6.515854 6.179949 26 C 6.159168 6.716599 8.316779 6.568946 4.720254 27 C 5.224676 5.822148 7.024037 5.364093 4.127372 28 C 7.354163 7.855844 9.421997 7.643049 5.971356 29 C 6.588025 7.103746 8.298207 6.631043 5.513022 30 C 7.537124 8.023583 9.412981 7.668837 6.301246 31 C 8.921038 9.361465 10.721539 8.980825 7.721405 32 H 1.095026 2.807077 2.642961 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189097 2.641985 34 H 2.721568 1.089888 2.897713 4.203728 3.032316 35 H 2.160379 4.171540 3.510884 1.090479 2.737329 36 H 2.170091 4.239874 2.691550 1.092352 3.443503 37 H 2.162283 4.697349 4.010400 1.092020 2.722553 38 H 3.227403 2.449602 2.686442 3.765754 3.750089 39 H 3.734342 3.917323 2.133453 3.576346 4.908111 40 H 5.159651 5.044412 3.426063 5.647484 6.479540 41 H 5.603594 5.735991 3.423553 5.339168 6.998870 42 H 4.941875 2.860904 3.751959 6.230079 5.527913 43 H 4.948928 5.362886 7.158449 5.825834 3.494337 44 H 6.457743 4.456822 4.797713 7.243014 7.037708 45 H 6.334168 6.887220 8.583447 6.863067 4.839216 46 H 4.580006 5.212652 6.172605 4.622327 3.727313 47 H 8.291482 8.764152 10.409943 8.611884 6.866471 48 H 7.059697 7.540640 8.549388 6.971624 6.150825 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633793 6.767492 0.000000 19 C 1.383884 2.789543 7.991173 0.000000 20 C 2.756110 1.392099 8.106846 2.428026 0.000000 21 C 3.401580 4.185891 6.868501 4.128875 4.805699 22 C 6.651419 7.246894 1.368359 8.006968 8.521083 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910259 7.745741 1.475051 9.257614 9.116920 25 C 4.533763 4.154352 7.383649 5.130466 4.786744 26 C 9.125236 9.106574 2.508085 10.486770 10.473634 27 C 8.098366 7.515912 2.484279 9.394686 8.888349 28 C 10.321107 10.100877 3.778925 11.674089 11.479345 29 C 9.421805 8.687401 3.763701 10.699790 10.047174 30 C 10.453316 9.913223 4.266678 11.770249 11.286024 31 C 11.807298 11.138922 5.704638 13.108799 12.500379 32 H 2.765816 3.845682 4.315068 3.985487 4.810473 33 H 4.123062 4.471050 3.658249 5.449168 5.722678 34 H 2.942121 4.210399 4.678842 4.230092 5.210264 35 H 4.552829 3.775100 4.070737 5.569236 4.934523 36 H 3.383060 2.957969 5.335181 4.158152 3.802929 37 H 4.575430 4.589119 4.290364 5.533046 5.540164 38 H 3.962981 2.852510 4.917318 5.013081 4.166519 39 H 3.354955 1.083641 6.547199 3.873148 2.148448 40 H 2.153605 3.872172 8.655849 1.082675 3.413324 41 H 3.839146 2.167405 8.869735 3.400475 1.083201 42 H 3.334840 4.694023 7.093349 3.997018 5.205286 43 H 7.566875 8.281941 2.213607 8.913885 9.544529 44 H 5.408032 4.673718 8.124520 5.877119 5.189398 45 H 9.248789 9.498300 2.735454 10.613617 10.840185 46 H 7.329461 6.550640 2.673134 8.580904 7.912128 47 H 11.257255 11.134364 4.655281 12.619152 12.511502 48 H 9.760936 8.771226 4.633783 10.983280 10.096139 21 22 23 24 25 21 C 0.000000 22 C 6.836461 0.000000 23 C 4.756802 8.825568 0.000000 24 C 7.932623 2.536753 9.768172 0.000000 25 C 2.091380 7.701593 5.218112 8.161527 0.000000 26 C 9.016679 3.022854 11.071969 1.401331 9.327173 27 C 8.097649 3.766671 9.713784 1.400830 7.978341 28 C 10.092629 4.404631 12.174693 2.421930 10.200892 29 C 9.278196 4.948045 10.948609 2.421955 8.979428 30 C 10.209908 5.203194 12.118236 2.791768 10.042094 31 C 11.472080 6.616980 13.395283 4.229744 11.160814 32 H 4.769918 4.230655 4.837870 5.697190 5.924885 33 H 3.245934 3.816548 6.102170 4.690321 3.888579 34 H 2.642889 4.443028 5.188472 5.969740 4.134629 35 H 6.321162 4.869405 5.695664 4.862489 6.510624 36 H 5.984900 5.798553 4.303511 6.374883 6.461488 37 H 6.875302 4.678234 5.931033 5.331034 7.535737 38 H 3.771045 5.621930 5.057835 5.622009 3.251376 39 H 4.681295 7.217058 3.372359 7.354227 4.239348 40 H 4.580731 8.523512 2.163012 9.986178 5.828795 41 H 5.642726 9.388624 2.141469 9.781385 5.301385 42 H 1.081183 6.860282 4.882280 8.271616 3.152296 43 H 7.556087 1.079913 9.796081 2.941716 8.487514 44 H 3.135697 8.551178 5.751583 8.773842 1.080495 45 H 9.161761 2.727314 11.317065 2.161938 9.694201 46 H 7.451981 4.030736 8.802832 2.146602 7.216285 47 H 10.967319 5.068593 13.169411 3.406316 11.137883 48 H 9.607077 5.890273 11.100388 3.406658 9.083180 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805636 6.152147 8.075711 7.531153 8.391604 33 H 5.791003 4.968428 6.890022 6.212622 7.070227 34 H 7.000869 6.436809 8.233007 7.757984 8.565542 35 H 6.182759 4.661318 7.123065 5.844592 6.977075 36 H 7.650650 6.348536 8.708091 7.583942 8.677965 37 H 6.461599 5.534712 7.555159 6.775398 7.690798 38 H 6.961083 5.265366 7.823516 6.355103 7.558976 39 H 8.745046 6.945288 9.631420 8.024845 9.310730 40 H 11.157115 10.229980 12.392804 11.561918 12.577250 41 H 11.162619 9.422468 12.094661 10.502281 11.793810 42 H 9.285898 8.598095 10.441512 9.833368 10.689166 43 H 2.916440 4.304136 4.247118 5.302368 5.277106 44 H 9.946184 8.446651 10.719065 9.338738 10.440309 45 H 1.084519 3.404000 2.134006 3.875263 3.386172 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395757 3.329853 0.000000 34 H 9.944174 2.562711 1.782589 0.000000 35 H 8.225664 3.061660 4.268061 4.699096 0.000000 36 H 9.962470 2.502750 4.747439 4.522420 1.777525 37 H 9.003406 2.488263 4.908817 4.831633 1.774765 38 H 8.739325 4.038688 2.567067 3.506804 3.449894 39 H 10.467714 4.299856 4.513673 4.670845 3.444434 40 H 13.942292 4.520553 6.127526 4.696460 6.455561 41 H 12.944071 5.784562 6.577344 6.217754 5.485606 42 H 11.998060 4.678511 3.636792 2.534849 6.707007 43 H 6.619217 5.166829 4.631557 5.204872 5.931998 44 H 11.470880 6.865011 4.778155 5.186414 7.124646 45 H 4.587411 6.826072 5.996216 7.005313 6.638204 46 H 4.600929 5.591844 4.464300 5.936627 3.820906 47 H 2.674191 8.951249 7.785088 9.073333 8.137800 48 H 2.673170 8.067481 6.697960 8.297727 6.073043 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962844 4.800753 0.000000 39 H 3.093364 4.631348 2.391062 0.000000 40 H 4.977904 6.202319 5.988734 4.955757 0.000000 41 H 4.459618 6.229427 4.725965 2.502006 4.297544 42 H 6.205837 6.991669 4.582249 5.346709 4.211638 43 H 6.842893 5.655450 6.600218 8.272016 9.364253 44 H 7.148115 8.296824 3.768509 4.600400 6.604071 45 H 7.950540 6.661258 7.481544 9.248924 11.196138 46 H 5.532195 4.945241 4.343664 5.923237 9.467832 47 H 9.688468 8.460714 8.857951 10.691091 13.300752 48 H 7.839294 7.199133 6.447287 8.003401 11.901968 41 42 43 44 45 41 H 0.000000 42 H 6.128435 0.000000 43 H 10.430956 7.511374 0.000000 44 H 5.504416 4.168696 9.340407 0.000000 45 H 11.600745 9.309182 2.267613 10.392515 0.000000 46 H 8.400498 8.019793 4.773695 7.653011 4.295278 47 H 13.147836 11.269414 4.703306 11.666539 2.461432 48 H 10.446698 10.252809 6.322211 9.327939 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7559659400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000004 0.000003 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000835 -0.000003650 -0.000002103 2 9 0.000000535 -0.000002438 -0.000000244 3 9 -0.000000371 0.000001279 0.000000479 4 8 -0.000000280 0.000001615 0.000000596 5 7 -0.000000264 -0.000001220 0.000003026 6 7 0.000000100 -0.000000332 -0.000001569 7 7 -0.000000013 0.000000458 0.000004234 8 7 -0.000000010 -0.000001104 0.000005399 9 7 -0.000000506 0.000002711 -0.000000935 10 6 -0.000000118 0.000000026 0.000000289 11 6 0.000000192 -0.000000323 -0.000001489 12 6 0.000000164 -0.000001386 0.000001393 13 6 -0.000000115 0.000000308 0.000000287 14 6 0.000000021 0.000000997 -0.000002705 15 6 0.000000307 -0.000000781 -0.000001623 16 6 0.000000239 -0.000000824 0.000000026 17 6 -0.000000347 0.000001910 0.000000680 18 6 0.000000396 -0.000001351 -0.000001698 19 6 0.000000026 -0.000000618 0.000000081 20 6 -0.000000496 0.000002263 0.000000644 21 6 0.000000306 -0.000002142 0.000003827 22 6 0.000000514 -0.000002361 -0.000001777 23 6 -0.000000084 0.000000944 0.000000570 24 6 0.000000126 -0.000000293 -0.000001557 25 6 -0.000000530 -0.000000169 0.000004866 26 6 0.000000366 -0.000001123 -0.000001903 27 6 -0.000000220 0.000001310 -0.000000923 28 6 0.000000172 -0.000000288 -0.000001792 29 6 -0.000000315 0.000002102 -0.000000866 30 6 -0.000000184 0.000001239 -0.000001158 31 6 -0.000000256 0.000002143 -0.000001122 32 1 0.000000392 -0.000001420 -0.000001902 33 1 0.000000170 -0.000001469 0.000001592 34 1 0.000000431 -0.000002592 0.000000987 35 1 -0.000000258 0.000001985 -0.000002373 36 1 -0.000000144 0.000001501 -0.000002739 37 1 0.000000097 0.000000637 -0.000004029 38 1 -0.000000404 0.000001524 0.000001858 39 1 -0.000000629 0.000002934 0.000000798 40 1 0.000000324 -0.000001611 -0.000000026 41 1 -0.000000715 0.000003492 0.000000898 42 1 0.000000358 -0.000003158 0.000003369 43 1 0.000000821 -0.000003706 -0.000001997 44 1 -0.000000578 0.000001074 0.000006171 45 1 0.000000599 -0.000002371 -0.000002312 46 1 -0.000000332 0.000001914 -0.000000730 47 1 0.000000300 -0.000000974 -0.000002050 48 1 -0.000000621 0.000003337 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000071 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 4.55D-11 DEPred=-3.89D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00092 0.00272 0.00346 0.00453 0.00588 Eigenvalues --- 0.00776 0.00965 0.01268 0.01425 0.01493 Eigenvalues --- 0.01557 0.01814 0.01908 0.02088 0.02102 Eigenvalues --- 0.02148 0.02153 0.02182 0.02186 0.02190 Eigenvalues --- 0.02199 0.02207 0.02212 0.02216 0.02239 Eigenvalues --- 0.02263 0.02275 0.02282 0.02306 0.02442 Eigenvalues --- 0.02498 0.02519 0.02677 0.02820 0.04055 Eigenvalues --- 0.04890 0.05163 0.05374 0.05642 0.05708 Eigenvalues --- 0.05723 0.05818 0.06710 0.07052 0.07216 Eigenvalues --- 0.07778 0.08457 0.08691 0.09233 0.12470 Eigenvalues --- 0.14523 0.15056 0.15912 0.15951 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16024 0.16042 0.16109 0.16356 0.17243 Eigenvalues --- 0.17458 0.19536 0.20386 0.21022 0.22063 Eigenvalues --- 0.22496 0.22739 0.23385 0.23911 0.24108 Eigenvalues --- 0.24327 0.24440 0.24907 0.24997 0.25011 Eigenvalues --- 0.25363 0.25654 0.25986 0.26824 0.27699 Eigenvalues --- 0.28345 0.28988 0.29717 0.30848 0.31546 Eigenvalues --- 0.32659 0.33823 0.34002 0.34258 0.34563 Eigenvalues --- 0.34568 0.34599 0.34781 0.34932 0.35150 Eigenvalues --- 0.35475 0.35499 0.35533 0.35582 0.35645 Eigenvalues --- 0.35673 0.35737 0.35895 0.36113 0.36372 Eigenvalues --- 0.37414 0.39902 0.40804 0.41968 0.42578 Eigenvalues --- 0.42971 0.43493 0.44287 0.45904 0.46094 Eigenvalues --- 0.46743 0.46922 0.47301 0.47553 0.47670 Eigenvalues --- 0.48024 0.49351 0.49766 0.50408 0.52591 Eigenvalues --- 0.53012 0.53311 0.54831 0.56720 0.60635 Eigenvalues --- 0.65403 0.65667 1.29931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.37547867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49642 0.50358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 0.00000 1.87589 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 0.00000 -0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 -0.00000 0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 -0.00000 0.00000 -0.00000 1.89562 A36 1.98876 0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 -0.00000 0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 A44 2.09251 0.00000 -0.00000 0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 -0.00000 0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 -0.00000 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0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.087549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551670 2.612935 2 9 0 -3.555098 -0.922793 1.741029 3 9 0 -6.939263 -0.986336 -1.489674 4 8 0 -0.783664 0.305881 -1.222794 5 7 0 -2.202649 2.004553 0.783880 6 7 0 1.568929 -1.037426 0.238783 7 7 0 -1.993801 2.742327 -0.326061 8 7 0 -3.828326 3.466542 0.764702 9 7 0 8.696010 0.782092 -1.730424 10 6 0 -1.506523 -0.179914 -0.117331 11 6 0 -0.867715 -1.538443 0.290339 12 6 0 -1.386785 0.833840 1.046032 13 6 0 -2.976341 -0.397640 -0.489752 14 6 0 -0.783189 -2.491334 -0.904676 15 6 0 0.498401 -1.350278 0.899350 16 6 0 -3.934559 -0.763534 0.453692 17 6 0 -3.420679 -0.238480 -1.802996 18 6 0 2.668653 -0.933059 1.066939 19 6 0 -5.270124 -0.967425 0.153977 20 6 0 -4.752587 -0.434105 -2.157524 21 6 0 -3.305226 2.438827 1.412649 22 6 0 2.415548 -1.174339 2.389864 23 6 0 -5.652265 -0.795297 -1.167858 24 6 0 3.973391 -0.574190 0.479873 25 6 0 -2.992448 3.607958 -0.292982 26 6 0 5.157646 -0.666684 1.223322 27 6 0 4.033515 -0.131367 -0.847763 28 6 0 6.374789 -0.316710 0.660804 29 6 0 5.246248 0.219613 -1.421595 30 6 0 6.420264 0.128646 -0.665904 31 6 0 7.680863 0.490596 -1.255529 32 1 0 -1.519945 -1.970053 1.056754 33 1 0 -0.342289 1.143728 1.130142 34 1 0 -1.717399 0.407344 1.992949 35 1 0 -0.124244 -2.073203 -1.666321 36 1 0 -1.773026 -2.650723 -1.338323 37 1 0 -0.383661 -3.455804 -0.584236 38 1 0 -1.025751 1.241029 -1.342356 39 1 0 -2.695444 0.037617 -2.559358 40 1 0 -5.980280 -1.247138 0.921847 41 1 0 -5.094478 -0.311560 -3.178023 42 1 0 -3.673139 1.985864 2.322825 43 1 0 3.094749 -1.143905 3.228893 44 1 0 -3.114138 4.364720 -1.054539 45 1 0 5.135031 -1.025880 2.246380 46 1 0 3.116494 -0.064103 -1.421032 47 1 0 7.289142 -0.391471 1.238426 48 1 0 5.289826 0.564501 -2.448557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444218 0.000000 3 F 8.739883 4.679108 0.000000 4 O 4.531819 4.239662 6.295431 0.000000 5 N 4.975188 3.363719 6.045657 2.987599 0.000000 6 N 2.561260 5.340930 8.682137 3.078210 4.876020 7 N 5.885895 4.488164 6.301946 2.864407 1.349036 8 N 7.044493 4.504901 5.881179 4.817665 2.186460 9 N 9.345423 12.847072 15.736806 9.505192 11.251529 10 C 3.802659 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115373 6.351138 2.387084 3.818173 12 C 3.569628 2.875824 6.369683 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953373 4.140478 6.364314 2.815247 5.007903 15 C 1.744671 4.161973 7.820405 2.981618 4.308584 16 C 5.224509 1.351514 3.585325 3.725909 3.281896 17 C 6.219248 3.611988 3.610803 2.754417 3.634105 18 C 2.535090 6.260158 9.942392 4.323927 5.695548 19 C 6.535724 2.337101 2.342641 4.862627 4.317271 20 C 7.373146 4.107494 2.352134 4.144111 4.593593 21 C 5.819582 3.386852 5.775937 4.225316 1.341499 22 C 1.715363 6.011063 10.129099 5.047505 5.832005 23 C 7.479767 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641347 11.096621 5.128662 6.699687 25 C 7.008958 4.998147 6.173894 4.080072 2.086701 26 C 4.698799 8.731868 12.401521 6.498348 7.842356 27 C 4.972761 8.057000 11.024739 4.851499 6.790741 28 C 6.074041 10.006842 13.503220 7.428257 8.886836 29 C 6.290230 9.421835 12.245229 6.033805 7.970960 30 C 6.756128 10.315363 13.431260 7.227594 8.942905 31 C 8.189863 11.714259 14.696403 8.466605 10.204660 32 H 2.789595 2.388897 6.068031 3.304289 4.042033 33 H 3.266892 3.868570 7.410848 2.536357 2.078908 34 H 3.216434 2.282513 6.429531 3.350099 2.061162 35 H 4.400097 4.970335 6.903403 2.508305 5.191469 36 H 4.818929 3.955240 5.429833 3.119887 5.134190 37 H 3.892178 4.677715 7.063569 3.836410 5.915738 38 H 5.159669 4.537289 6.320798 0.973346 2.547340 39 H 6.418626 4.489401 4.494742 2.348036 3.910106 40 H 6.953078 2.580265 2.608275 5.832339 4.986283 41 H 8.325530 5.190410 2.590189 4.773601 5.424364 42 H 5.676764 2.968620 5.834097 4.872661 2.128624 43 H 2.451553 6.817852 11.089234 6.079596 6.629729 44 H 7.964974 5.997287 6.592020 4.683331 3.127457 45 H 4.424565 8.705421 12.639155 6.988541 8.072421 46 H 4.904316 7.432773 10.098192 3.922680 6.118354 47 H 6.775133 10.868875 14.499790 8.468418 9.800084 48 H 7.116330 9.899361 12.364270 6.201343 8.286108 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049304 2.253827 0.000000 9 N 7.614703 10.958413 13.049556 0.000000 10 C 3.212561 2.969933 4.411961 10.373968 0.000000 11 C 2.488154 4.469117 5.834390 10.046552 1.555593 12 C 3.590200 2.427639 3.601582 10.458209 1.547724 13 C 4.647534 3.294172 4.151077 11.797238 1.531818 14 C 2.992291 5.402924 6.896085 10.062424 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514489 4.082354 4.242824 12.910871 2.561648 17 C 5.450079 3.619741 4.526195 12.159810 2.551252 18 C 1.380626 6.098146 7.852298 6.862653 4.404750 19 C 6.839937 4.972624 4.702322 14.200869 3.854669 20 C 6.787330 4.588559 4.960717 13.510230 3.842387 21 C 6.100793 2.198877 1.322750 12.516123 3.526184 22 C 2.315741 6.492986 7.947634 7.761997 4.759994 23 C 7.360904 5.158271 5.022431 14.445678 4.320819 24 C 2.460518 6.874314 8.790645 5.387768 5.526443 25 C 6.532114 1.322009 1.355502 12.110813 4.072689 26 C 3.739740 8.072492 9.901595 4.831520 6.815089 27 C 2.841779 6.697673 8.795086 4.832428 5.588194 28 C 4.877891 8.964648 10.882433 3.509046 7.920814 29 C 4.226071 7.744842 9.882831 3.508934 6.889168 30 C 5.070861 8.817217 10.872985 2.595999 7.951736 31 C 6.474840 9.976639 12.058152 1.158023 9.281872 32 H 3.328665 4.933887 5.913585 10.941133 2.140853 33 H 3.033926 2.720944 4.204934 9.487068 2.159551 34 H 3.995549 3.302476 3.914498 11.065398 2.200596 35 H 2.751198 5.336747 7.093580 9.271122 2.809735 36 H 4.032202 5.491666 6.787334 11.024458 2.768888 37 H 3.215357 6.409059 7.848837 10.085333 3.494321 38 H 3.797857 2.055206 4.152955 9.740321 1.936726 39 H 5.212504 3.577062 4.908190 11.445812 2.724766 40 H 7.582949 5.776255 5.184050 15.051439 4.715226 41 H 7.523459 5.203278 5.605558 13.909319 4.717900 42 H 6.400218 3.226300 2.155050 13.071868 3.916527 43 H 3.358605 7.323513 8.675105 7.725180 5.770460 44 H 7.265465 2.101903 2.150913 12.360082 4.910854 45 H 4.092391 8.463869 10.135038 5.635983 7.100213 46 H 2.469271 5.932126 8.091564 5.651793 4.804720 47 H 5.842720 9.921761 11.777384 3.488639 8.902053 48 H 4.861382 7.892980 10.093937 3.487858 7.223512 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060333 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842082 4.493775 17 C 3.548179 3.661086 1.395485 3.583111 4.888553 18 C 3.670899 4.423680 5.880129 4.269743 2.216338 19 C 4.441380 4.372716 2.449588 4.855475 5.829068 20 C 4.722693 4.816543 2.436770 4.643054 6.144650 21 C 4.797886 2.528004 3.431157 6.003096 5.393363 22 C 3.914127 4.505153 6.161811 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162723 6.512452 24 C 4.939840 5.570868 7.019268 5.312012 3.585224 25 C 5.598231 3.473735 4.010460 6.515854 6.179950 26 C 6.159172 6.716589 8.316775 6.568960 4.720257 27 C 5.224672 5.822176 7.024041 5.364077 4.127370 28 C 7.354165 7.855839 9.421994 7.643060 5.971358 29 C 6.588021 7.103772 8.298211 6.631029 5.513021 30 C 7.537124 8.023593 9.412981 7.668836 6.301246 31 C 8.921037 9.361477 10.721538 8.980823 7.721405 32 H 1.095026 2.807074 2.642963 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189100 2.641986 34 H 2.721567 1.089888 2.897712 4.203727 3.032320 35 H 2.160379 4.171543 3.510881 1.090479 2.737329 36 H 2.170091 4.239872 2.691547 1.092352 3.443503 37 H 2.162283 4.697349 4.010398 1.092020 2.722554 38 H 3.227403 2.449602 2.686443 3.765758 3.750087 39 H 3.734345 3.917321 2.133453 3.576351 4.908112 40 H 5.159649 5.044412 3.426063 5.647475 6.479541 41 H 5.603597 5.735989 3.423553 5.339170 6.998870 42 H 4.941876 2.860904 3.751960 6.230079 5.527917 43 H 4.948928 5.362882 7.158448 5.825836 3.494337 44 H 6.457743 4.456822 4.797713 7.243015 7.037707 45 H 6.334175 6.887196 8.583441 6.863092 4.839221 46 H 4.579999 5.212699 6.172614 4.622294 3.727309 47 H 8.291486 8.764138 10.409937 8.611901 6.866473 48 H 7.059691 7.540678 8.549395 6.971600 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633794 6.767491 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401584 4.185889 6.868505 4.128878 4.805697 22 C 6.651419 7.246892 1.368359 8.006969 8.521082 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910260 7.745738 1.475051 9.257614 9.116918 25 C 4.533766 4.154348 7.383649 5.130469 4.786740 26 C 9.125234 9.106569 2.508086 10.486769 10.473630 27 C 8.098372 7.515913 2.484279 9.394689 8.888347 28 C 10.321105 10.100872 3.778925 11.674087 11.479341 29 C 9.421810 8.687401 3.763702 10.699793 10.047171 30 C 10.453318 9.913220 4.266679 11.770249 11.286020 31 C 11.807299 11.138919 5.704639 13.108799 12.500375 32 H 2.765815 3.845686 4.315068 3.985488 4.810478 33 H 4.123062 4.471049 3.658252 5.449167 5.722677 34 H 2.942119 4.210397 4.678849 4.230090 5.210262 35 H 4.552822 3.775099 4.070739 5.569229 4.934520 36 H 3.383050 2.957972 5.335183 4.158142 3.802929 37 H 4.575423 4.589121 4.290367 5.533038 5.540164 38 H 3.962982 2.852510 4.917314 5.013082 4.166519 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153605 3.872172 8.655850 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334844 4.694021 7.093355 3.997021 5.205284 43 H 7.566876 8.281938 2.213608 8.913886 9.544527 44 H 5.408035 4.673714 8.124519 5.877122 5.189394 45 H 9.248785 9.498295 2.735455 10.613615 10.840183 46 H 7.329471 6.550644 2.673134 8.580910 7.912128 47 H 11.257251 11.134357 4.655281 12.619149 12.511496 48 H 9.760943 8.771227 4.633783 10.983284 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836459 0.000000 23 C 4.756802 8.825568 0.000000 24 C 7.932629 2.536754 9.768171 0.000000 25 C 2.091380 7.701586 5.218112 8.161530 0.000000 26 C 9.016664 3.022852 11.071967 1.401331 9.327151 27 C 8.097683 3.766675 9.713784 1.400830 7.978376 28 C 10.092618 4.404630 12.174690 2.421930 10.200875 29 C 9.278230 4.948048 10.948607 2.421955 8.979463 30 C 10.209920 5.203195 12.118234 2.791768 10.042103 31 C 11.472093 6.616981 13.395280 4.229744 11.160825 32 H 4.769917 4.230655 4.837873 5.697189 5.924884 33 H 3.245934 3.816542 6.102169 4.690329 3.888579 34 H 2.642889 4.443030 5.188469 5.969749 4.134628 35 H 6.321164 4.869408 5.695659 4.862489 6.510625 36 H 5.984898 5.798555 4.303505 6.374884 6.461486 37 H 6.875302 4.678239 5.931029 5.331035 7.535737 38 H 3.771045 5.621921 5.057836 5.622007 3.251375 39 H 4.681291 7.217055 3.372359 7.354224 4.239340 40 H 4.580736 8.523515 2.163012 9.986179 5.828799 41 H 5.642723 9.388622 2.141469 9.781382 5.301378 42 H 1.081183 6.860283 4.882280 8.271625 3.152296 43 H 7.556083 1.079913 9.796081 2.941717 8.487507 44 H 3.135697 8.551170 5.751583 8.773843 1.080495 45 H 9.161727 2.727309 11.317064 2.161938 9.694159 46 H 7.452039 4.030741 8.802833 2.146602 7.216349 47 H 10.967295 5.068590 13.169407 3.406316 11.137851 48 H 9.607128 5.890276 11.100387 3.406658 9.083236 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805639 6.152143 8.075713 7.531150 8.391604 33 H 5.790989 4.968464 6.890014 6.212656 7.070241 34 H 7.000865 6.436837 8.233006 7.758011 8.565556 35 H 6.182773 4.661300 7.123076 5.844577 6.977074 36 H 7.650663 6.348521 8.708101 7.583929 8.677963 37 H 6.461620 5.534688 7.555176 6.775377 7.690797 38 H 6.961067 5.265383 7.823502 6.355119 7.558976 39 H 8.745040 6.945287 9.631414 8.024843 9.310725 40 H 11.157114 10.229983 12.392804 11.561921 12.577251 41 H 11.162615 9.422464 12.094656 10.502276 11.793804 42 H 9.285886 8.598129 10.441505 9.833402 10.689179 43 H 2.916436 4.304143 4.247116 5.302374 5.277109 44 H 9.946159 8.446686 10.719045 9.338774 10.440316 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395772 3.329848 0.000000 34 H 9.944188 2.562706 1.782589 0.000000 35 H 8.225662 3.061660 4.268067 4.699097 0.000000 36 H 9.962468 2.502750 4.747440 4.522415 1.777525 37 H 9.003403 2.488262 4.908819 4.831631 1.774765 38 H 8.739326 4.038688 2.567067 3.506803 3.449899 39 H 10.467709 4.299861 4.513672 4.670843 3.444438 40 H 13.942293 4.520553 6.127526 4.696458 6.455553 41 H 12.944063 5.784567 6.577343 6.217751 5.485604 42 H 11.998075 4.678510 3.636791 2.534849 6.707009 43 H 6.619220 5.166828 4.631550 5.204874 5.932001 44 H 11.470889 6.865010 4.778155 5.186414 7.124648 45 H 4.587410 6.826080 5.996184 7.005295 6.638229 46 H 4.600929 5.591836 4.464361 5.936670 3.820868 47 H 2.674192 8.951253 7.785069 9.073323 8.137817 48 H 2.673170 8.067475 6.698008 8.297763 6.073016 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962848 4.800757 0.000000 39 H 3.093372 4.631354 2.391061 0.000000 40 H 4.977892 6.202310 5.988736 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205833 6.991668 4.582248 5.346706 4.211643 43 H 6.842895 5.655455 6.600208 8.272013 9.364256 44 H 7.148115 8.296824 3.768507 4.600392 6.604076 45 H 7.950564 6.661297 7.481519 9.248918 11.196137 46 H 5.532165 4.945195 4.343702 5.923239 9.467838 47 H 9.688485 8.460741 8.857930 10.691083 13.300750 48 H 7.839271 7.199097 6.447315 8.003401 11.901972 41 42 43 44 45 41 H 0.000000 42 H 6.128432 0.000000 43 H 10.430955 7.511373 0.000000 44 H 5.504410 4.168696 9.340398 0.000000 45 H 11.600743 9.309152 2.267600 10.392470 0.000000 46 H 8.400495 8.019847 4.773704 7.653075 4.295278 47 H 13.147830 11.269394 4.703301 11.666502 2.461431 48 H 10.446691 10.252858 6.322219 9.327998 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557646925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3373 2812. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000669 -0.000003141 -0.000001971 2 9 0.000000472 -0.000002416 -0.000000236 3 9 -0.000000246 0.000001276 0.000000525 4 8 -0.000000276 0.000001378 0.000000629 5 7 0.000000150 -0.000001200 0.000003098 6 7 0.000000344 -0.000000104 -0.000001512 7 7 -0.000000360 0.000000384 0.000003844 8 7 -0.000000058 -0.000001280 0.000005145 9 7 -0.000000465 0.000002749 -0.000000956 10 6 0.000000038 0.000000053 0.000000209 11 6 0.000000217 -0.000000520 -0.000001583 12 6 0.000000203 -0.000001458 0.000001477 13 6 0.000000003 0.000000358 0.000000319 14 6 -0.000000024 0.000001024 -0.000002739 15 6 0.000000154 -0.000001111 -0.000001566 16 6 0.000000087 -0.000000909 0.000000235 17 6 -0.000000464 0.000001925 0.000000497 18 6 0.000000426 -0.000001099 -0.000001679 19 6 0.000000102 -0.000000601 0.000000141 20 6 -0.000000500 0.000002246 0.000000708 21 6 -0.000000041 -0.000001918 0.000003908 22 6 0.000000660 -0.000002747 -0.000002050 23 6 -0.000000204 0.000000992 0.000000386 24 6 0.000000123 -0.000000308 -0.000001510 25 6 -0.000000299 0.000000075 0.000005256 26 6 0.000000115 -0.000001167 -0.000001987 27 6 -0.000000218 0.000001280 -0.000000765 28 6 0.000000170 -0.000000498 -0.000001481 29 6 -0.000000651 0.000002187 -0.000000979 30 6 -0.000000306 0.000001234 -0.000001171 31 6 0.000000054 0.000002211 -0.000001244 32 1 0.000000375 -0.000001414 -0.000001933 33 1 0.000000200 -0.000001447 0.000001584 34 1 0.000000417 -0.000002597 0.000001041 35 1 -0.000000225 0.000002019 -0.000002414 36 1 -0.000000128 0.000001490 -0.000002735 37 1 0.000000114 0.000000661 -0.000004022 38 1 -0.000000447 0.000001545 0.000001882 39 1 -0.000000578 0.000002911 0.000000783 40 1 0.000000303 -0.000001597 -0.000000030 41 1 -0.000000700 0.000003473 0.000000929 42 1 0.000000398 -0.000003174 0.000003424 43 1 0.000000820 -0.000003768 -0.000002018 44 1 -0.000000573 0.000001015 0.000006182 45 1 0.000000636 -0.000002432 -0.000002396 46 1 -0.000000293 0.000002012 -0.000000688 47 1 0.000000384 -0.000001034 -0.000002092 48 1 -0.000000577 0.000003441 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000090 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -5.59D-11 DEPred=-3.09D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00242 0.00381 0.00499 0.00568 Eigenvalues --- 0.00849 0.00967 0.01240 0.01435 0.01503 Eigenvalues --- 0.01565 0.01814 0.01930 0.02090 0.02101 Eigenvalues --- 0.02148 0.02154 0.02180 0.02188 0.02190 Eigenvalues --- 0.02197 0.02206 0.02212 0.02216 0.02239 Eigenvalues --- 0.02264 0.02274 0.02282 0.02306 0.02482 Eigenvalues --- 0.02505 0.02558 0.02672 0.02825 0.04052 Eigenvalues --- 0.04881 0.05143 0.05367 0.05640 0.05695 Eigenvalues --- 0.05719 0.05842 0.06653 0.06868 0.07014 Eigenvalues --- 0.07797 0.08434 0.08638 0.09236 0.12436 Eigenvalues --- 0.14239 0.14907 0.15906 0.15944 0.15988 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16019 0.16038 0.16105 0.16339 0.17248 Eigenvalues --- 0.17462 0.19546 0.20551 0.20606 0.22063 Eigenvalues --- 0.22476 0.22743 0.23366 0.23938 0.24077 Eigenvalues --- 0.24317 0.24390 0.24907 0.24991 0.25005 Eigenvalues --- 0.25363 0.25618 0.25971 0.26829 0.27693 Eigenvalues --- 0.28144 0.28966 0.29670 0.30867 0.31471 Eigenvalues --- 0.32605 0.33761 0.33979 0.34288 0.34549 Eigenvalues --- 0.34568 0.34606 0.34800 0.34929 0.35099 Eigenvalues --- 0.35476 0.35497 0.35538 0.35582 0.35634 Eigenvalues --- 0.35677 0.35736 0.35898 0.36108 0.36368 Eigenvalues --- 0.37298 0.39894 0.40764 0.41997 0.42526 Eigenvalues --- 0.42829 0.43388 0.44214 0.45839 0.45977 Eigenvalues --- 0.46730 0.46804 0.47281 0.47514 0.47661 Eigenvalues --- 0.48046 0.49323 0.49502 0.50226 0.52556 Eigenvalues --- 0.52984 0.53267 0.54800 0.56705 0.60538 Eigenvalues --- 0.65075 0.65618 1.29916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.79489239D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25532 0.74468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 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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=-3.373131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551665 2.612942 2 9 0 -3.555101 -0.922795 1.741029 3 9 0 -6.939256 -0.986347 -1.489683 4 8 0 -0.783661 0.305887 -1.222786 5 7 0 -2.202657 2.004557 0.783879 6 7 0 1.568931 -1.037419 0.238789 7 7 0 -1.993801 2.742332 -0.326060 8 7 0 -3.828345 3.466535 0.764681 9 7 0 8.696012 0.782078 -1.730436 10 6 0 -1.506523 -0.179909 -0.117324 11 6 0 -0.867714 -1.538436 0.290350 12 6 0 -1.386791 0.833847 1.046038 13 6 0 -2.976339 -0.397639 -0.489749 14 6 0 -0.783188 -2.491332 -0.904662 15 6 0 0.498403 -1.350269 0.899358 16 6 0 -3.934559 -0.763536 0.453691 17 6 0 -3.420673 -0.238479 -1.802995 18 6 0 2.668657 -0.933054 1.066942 19 6 0 -5.270122 -0.967432 0.153972 20 6 0 -4.752580 -0.434108 -2.157527 21 6 0 -3.305245 2.438824 1.412634 22 6 0 2.415554 -1.174333 2.389868 23 6 0 -5.652260 -0.795304 -1.167864 24 6 0 3.973394 -0.574189 0.479873 25 6 0 -2.992456 3.607955 -0.292993 26 6 0 5.157654 -0.666715 1.223310 27 6 0 4.033512 -0.131337 -0.847754 28 6 0 6.374797 -0.316744 0.660789 29 6 0 5.246244 0.219640 -1.421588 30 6 0 6.420266 0.128641 -0.665909 31 6 0 7.680865 0.490587 -1.255538 32 1 0 -1.519942 -1.970043 1.056768 33 1 0 -0.342297 1.143738 1.130151 34 1 0 -1.717409 0.407352 1.992954 35 1 0 -0.124244 -2.073204 -1.666308 36 1 0 -1.773026 -2.650722 -1.338307 37 1 0 -0.383661 -3.455801 -0.584218 38 1 0 -1.025748 1.241034 -1.342349 39 1 0 -2.695438 0.037620 -2.559355 40 1 0 -5.980280 -1.247147 0.921840 41 1 0 -5.094468 -0.311564 -3.178026 42 1 0 -3.673165 1.985858 2.322807 43 1 0 3.094757 -1.143898 3.228896 44 1 0 -3.114143 4.364716 -1.054553 45 1 0 5.135043 -1.025936 2.246359 46 1 0 3.116487 -0.064048 -1.421013 47 1 0 7.289154 -0.391531 1.238401 48 1 0 5.289818 0.564551 -2.448543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531819 4.239662 6.295432 0.000000 5 N 4.975199 3.363722 6.045657 2.987598 0.000000 6 N 2.561260 5.340932 8.682135 3.078206 4.876025 7 N 5.885902 4.488170 6.301952 2.864407 1.349036 8 N 7.044508 4.504901 5.881163 4.817658 2.186460 9 N 9.345423 12.847078 15.736801 9.505191 11.251543 10 C 3.802664 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351138 2.387084 3.818173 12 C 3.569638 2.875825 6.369683 2.406257 1.450836 13 C 4.989725 2.363710 4.129305 2.416636 2.826881 14 C 3.953370 4.140469 6.364307 2.815250 5.007902 15 C 1.744671 4.161975 7.820405 2.981616 4.308587 16 C 5.224517 1.351514 3.585325 3.725909 3.281897 17 C 6.219253 3.611988 3.610803 2.754417 3.634101 18 C 2.535089 6.260164 9.942392 4.323925 5.695559 19 C 6.535732 2.337101 2.342641 4.862627 4.317272 20 C 7.373151 4.107494 2.352134 4.144111 4.593590 21 C 5.819599 3.386850 5.775923 4.225310 1.341499 22 C 1.715363 6.011071 10.129103 5.047503 5.832016 23 C 7.479774 3.588312 1.340308 4.991883 4.852657 24 C 3.981170 7.641353 11.096620 5.128660 6.699699 25 C 7.008968 4.998151 6.173889 4.080067 2.086701 26 C 4.698799 8.731878 12.401521 6.498350 7.842383 27 C 4.972760 8.056999 11.024734 4.851491 6.790735 28 C 6.074041 10.006852 13.503219 7.428259 8.886862 29 C 6.290229 9.421835 12.245222 6.033798 7.970957 30 C 6.756128 10.315368 13.431256 7.227592 8.942917 31 C 8.189863 11.714264 14.696398 8.466604 10.204673 32 H 2.789594 2.388893 6.068034 3.304290 4.042031 33 H 3.266899 3.868571 7.410848 2.536358 2.078908 34 H 3.216449 2.282514 6.429529 3.350099 2.061162 35 H 4.400094 4.970329 6.903394 2.508309 5.191470 36 H 4.818926 3.955228 5.429824 3.119891 5.134187 37 H 3.892172 4.677705 7.063562 3.836413 5.915737 38 H 5.159670 4.537290 6.320800 0.973346 2.547338 39 H 6.418629 4.489401 4.494742 2.348037 3.910101 40 H 6.953087 2.580265 2.608275 5.832339 4.986285 41 H 8.325534 5.190410 2.590189 4.773602 5.424360 42 H 5.676784 2.968614 5.834075 4.872655 2.128624 43 H 2.451553 6.817862 11.089240 6.079595 6.629742 44 H 7.964982 5.997291 6.592019 4.683327 3.127457 45 H 4.424566 8.705435 12.639157 6.988546 8.072458 46 H 4.904314 7.432767 10.098184 3.922664 6.118331 47 H 6.775134 10.868888 14.499790 8.468422 9.800118 48 H 7.116329 9.899358 12.364261 6.201332 8.286094 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049308 2.253827 0.000000 9 N 7.614703 10.958420 13.049576 0.000000 10 C 3.212562 2.969934 4.411955 10.373970 0.000000 11 C 2.488154 4.469117 5.834386 10.046552 1.555593 12 C 3.590206 2.427639 3.601581 10.458222 1.547724 13 C 4.647533 3.294176 4.151066 11.797237 1.531818 14 C 2.992291 5.402926 6.896076 10.062422 2.546721 15 C 1.296247 4.945920 6.476148 8.869245 2.534386 16 C 5.514489 4.082360 4.242817 12.910873 2.561648 17 C 5.450076 3.619743 4.526177 12.159805 2.551252 18 C 1.380626 6.098151 7.852311 6.862653 4.404752 19 C 6.839937 4.972631 4.702312 14.200869 3.854669 20 C 6.787327 4.588563 4.960698 13.510224 3.842387 21 C 6.100800 2.198877 1.322750 12.516143 3.526179 22 C 2.315741 6.492992 7.947651 7.761997 4.759997 23 C 7.360902 5.158277 5.022416 14.445674 4.320819 24 C 2.460518 6.874319 8.790660 5.387768 5.526445 25 C 6.532116 1.322008 1.355502 12.110825 4.072686 26 C 3.739737 8.072513 9.901629 4.831521 6.815095 27 C 2.841781 6.697660 8.795080 4.832428 5.588190 28 C 4.877890 8.964667 10.882468 3.509046 7.920820 29 C 4.226072 7.744832 9.882827 3.508934 6.889166 30 C 5.070861 8.817223 10.873002 2.596000 7.951738 31 C 6.474840 9.976646 12.058171 1.158023 9.281874 32 H 3.328665 4.933887 5.913579 10.941133 2.140853 33 H 3.033935 2.720942 4.204936 9.487084 2.159551 34 H 3.995558 3.302476 3.914499 11.065414 2.200596 35 H 2.751197 5.336750 7.093574 9.271119 2.809735 36 H 4.032202 5.491668 6.787321 11.024456 2.768887 37 H 3.215358 6.409060 7.848829 10.085330 3.494320 38 H 3.797854 2.055205 4.152949 9.740321 1.936726 39 H 5.212500 3.577062 4.908172 11.445805 2.724767 40 H 7.582949 5.776262 5.184044 15.051440 4.715226 41 H 7.523455 5.203281 5.605537 13.909310 4.717900 42 H 6.400227 3.226300 2.155050 13.071893 3.916520 43 H 3.358605 7.323519 8.675125 7.725180 5.770463 44 H 7.265464 2.101903 2.150913 12.360091 4.910851 45 H 4.092387 8.463901 10.135087 5.635984 7.100222 46 H 2.469275 5.932094 8.091537 5.651794 4.804710 47 H 5.842718 9.921789 11.777431 3.488639 8.902062 48 H 4.861384 7.892957 10.093920 3.487858 7.223506 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842075 4.493776 17 C 3.548180 3.661085 1.395485 3.583110 4.888553 18 C 3.670899 4.423691 5.880131 4.269741 2.216338 19 C 4.441379 4.372716 2.449588 4.855467 5.829069 20 C 4.722693 4.816542 2.436770 4.643050 6.144650 21 C 4.797882 2.528004 3.431146 6.003088 5.393367 22 C 3.914127 4.505163 6.161814 4.777066 2.434757 23 C 5.056729 5.074418 2.789001 5.162717 6.512453 24 C 4.939840 5.570879 7.019268 5.312010 3.585224 25 C 5.598228 3.473735 4.010455 6.515850 6.179950 26 C 6.159169 6.716612 8.316779 6.568949 4.720255 27 C 5.224674 5.822174 7.024037 5.364085 4.127371 28 C 7.354163 7.855860 9.421997 7.643050 5.971356 29 C 6.588023 7.103773 8.298207 6.631036 5.513021 30 C 7.537123 8.023604 9.412980 7.668834 6.301246 31 C 8.921037 9.361489 10.721538 8.980821 7.721404 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189102 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032327 35 H 2.160379 4.171546 3.510877 1.090479 2.737329 36 H 2.170091 4.239870 2.691541 1.092352 3.443503 37 H 2.162283 4.697349 4.010394 1.092020 2.722554 38 H 3.227403 2.449601 2.686443 3.765761 3.750085 39 H 3.734347 3.917320 2.133454 3.576354 4.908111 40 H 5.159647 5.044412 3.426063 5.647466 6.479542 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941870 2.860904 3.751945 6.230068 5.527923 43 H 4.948928 5.362893 7.158452 5.825834 3.494337 44 H 6.457740 4.456822 4.797710 7.243011 7.037707 45 H 6.334170 6.887226 8.583447 6.863074 4.839218 46 H 4.580004 5.212683 6.172605 4.622314 3.727311 47 H 8.291483 8.764165 10.409942 8.611886 6.866471 48 H 7.059694 7.540671 8.549387 6.971613 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401576 4.185874 6.868520 4.128868 4.805681 22 C 6.651426 7.246893 1.368359 8.006975 8.521084 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745736 1.475051 9.257616 9.116915 25 C 4.533766 4.154338 7.383657 5.130468 4.786731 26 C 9.125240 9.106569 2.508085 10.486774 10.473629 27 C 8.098369 7.515906 2.484279 9.394685 8.888340 28 C 10.321111 10.100871 3.778925 11.674091 11.479338 29 C 9.421807 8.687394 3.763701 10.699789 10.047163 30 C 10.453319 9.913215 4.266679 11.770249 11.286014 31 C 11.807301 11.138914 5.704639 13.108799 12.500369 32 H 2.765815 3.845690 4.315068 3.985489 4.810482 33 H 4.123062 4.471048 3.658265 5.449167 5.722677 34 H 2.942119 4.210396 4.678863 4.230089 5.210260 35 H 4.552816 3.775096 4.070736 5.569221 4.934515 36 H 3.383039 2.957971 5.335181 4.158130 3.802925 37 H 4.575415 4.589120 4.290364 5.533029 5.540161 38 H 3.962984 2.852511 4.917313 5.013084 4.166521 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334829 4.694003 7.093374 3.997003 5.205263 43 H 7.566883 8.281941 2.213608 8.913894 9.544531 44 H 5.408036 4.673707 8.124524 5.877123 5.189388 45 H 9.248794 9.498297 2.735455 10.613622 10.840183 46 H 7.329464 6.550633 2.673134 8.580902 7.912118 47 H 11.257259 11.134358 4.655281 12.619155 12.511495 48 H 9.760937 8.771217 4.633783 10.983277 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836477 0.000000 23 C 4.756788 8.825572 0.000000 24 C 7.932646 2.536753 9.768170 0.000000 25 C 2.091380 7.701596 5.218107 8.161539 0.000000 26 C 9.016699 3.022854 11.071968 1.401331 9.327179 27 C 8.097680 3.766672 9.713778 1.400830 7.978364 28 C 10.092652 4.404632 12.174690 2.421930 10.200901 29 C 9.278230 4.948046 10.948601 2.421955 8.979453 30 C 10.209939 5.203195 12.118231 2.791768 10.042113 31 C 11.472113 6.616981 13.395276 4.229744 11.160836 32 H 4.769911 4.230655 4.837876 5.697189 5.924881 33 H 3.245937 3.816552 6.102169 4.690343 3.888580 34 H 2.642890 4.443045 5.188468 5.969764 4.134629 35 H 6.321159 4.869405 5.695651 4.862487 6.510622 36 H 5.984885 5.798553 4.303496 6.374882 6.461480 37 H 6.875294 4.678235 5.931022 5.331033 7.535733 38 H 3.771039 5.621921 5.057838 5.622006 3.251369 39 H 4.681276 7.217054 3.372359 7.354220 4.239328 40 H 4.580728 8.523522 2.163012 9.986182 5.828801 41 H 5.642705 9.388623 2.141469 9.781377 5.301368 42 H 1.081183 6.860306 4.882259 8.271645 3.152297 43 H 7.556105 1.079913 9.796087 2.941716 8.487519 44 H 3.135697 8.551178 5.751581 8.773849 1.080495 45 H 9.161774 2.727313 11.317067 2.161938 9.694199 46 H 7.452017 4.030738 8.802825 2.146602 7.216316 47 H 10.967340 5.068593 13.169409 3.406316 11.137889 48 H 9.607116 5.890274 11.100378 3.406658 9.083213 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805636 6.152145 8.075711 7.531151 8.391603 33 H 5.791016 4.968463 6.890040 6.212658 7.070256 34 H 7.000890 6.436839 8.233030 7.758015 8.565570 35 H 6.182762 4.661310 7.123065 5.844584 6.977071 36 H 7.650653 6.348529 8.708092 7.583935 8.677961 37 H 6.461604 5.534702 7.555162 6.775388 7.690794 38 H 6.961075 5.265372 7.823509 6.355109 7.558976 39 H 8.745038 6.945278 9.631410 8.024834 9.310719 40 H 11.157121 10.229981 12.392809 11.561918 12.577252 41 H 11.162611 9.422456 12.094651 10.502266 11.793796 42 H 9.285925 8.598130 10.441543 9.833407 10.689202 43 H 2.916440 4.304139 4.247119 5.302370 5.277108 44 H 9.946184 8.446670 10.719069 9.338760 10.440323 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395787 3.329844 0.000000 34 H 9.944203 2.562703 1.782590 0.000000 35 H 8.225660 3.061660 4.268073 4.699099 0.000000 36 H 9.962466 2.502750 4.747441 4.522412 1.777525 37 H 9.003401 2.488262 4.908821 4.831630 1.774765 38 H 8.739326 4.038688 2.567066 3.506802 3.449903 39 H 10.467702 4.299866 4.513671 4.670841 3.444438 40 H 13.942294 4.520552 6.127526 4.696458 6.455544 41 H 12.944055 5.784572 6.577343 6.217749 5.485599 42 H 11.998100 4.678502 3.636795 2.534850 6.707001 43 H 6.619219 5.166828 4.631560 5.204890 5.931998 44 H 11.470897 6.865007 4.778155 5.186414 7.124645 45 H 4.587411 6.826075 5.996220 7.005329 6.638210 46 H 4.600930 5.591841 4.464344 5.936660 3.820891 47 H 2.674192 8.951249 7.785102 9.073354 8.137802 48 H 2.673171 8.067478 6.698001 8.297761 6.073030 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800760 0.000000 39 H 3.093377 4.631358 2.391061 0.000000 40 H 4.977878 6.202299 5.988738 4.955757 0.000000 41 H 4.459619 6.229428 4.725966 2.502005 4.297544 42 H 6.205816 6.991658 4.582243 5.346689 4.211627 43 H 6.842892 5.655451 6.600208 8.272013 9.364265 44 H 7.148110 8.296821 3.768503 4.600381 6.604080 45 H 7.950546 6.661269 7.481532 9.248918 11.196146 46 H 5.532183 4.945224 4.343678 5.923228 9.467832 47 H 9.688471 8.460719 8.857942 10.691081 13.300758 48 H 7.839283 7.199117 6.447299 8.003389 11.901967 41 42 43 44 45 41 H 0.000000 42 H 6.128410 0.000000 43 H 10.430956 7.511401 0.000000 44 H 5.504401 4.168697 9.340407 0.000000 45 H 11.600741 9.309204 2.267610 10.392508 0.000000 46 H 8.400485 8.019830 4.773698 7.653038 4.295278 47 H 13.147826 11.269444 4.703306 11.666538 2.461431 48 H 10.446680 10.252851 6.322215 9.327970 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556327619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2043 95. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 599. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000592 -0.000002731 -0.000001947 2 9 0.000000426 -0.000002409 -0.000000150 3 9 -0.000000295 0.000001267 0.000000496 4 8 -0.000000337 0.000001307 0.000000657 5 7 0.000000018 -0.000001000 0.000003210 6 7 -0.000000024 -0.000000102 -0.000001435 7 7 -0.000000439 -0.000000066 0.000003835 8 7 -0.000000249 -0.000001403 0.000005132 9 7 -0.000000533 0.000002748 -0.000000917 10 6 0.000000028 -0.000000066 0.000000266 11 6 0.000000138 -0.000000395 -0.000001602 12 6 0.000000214 -0.000001370 0.000001483 13 6 -0.000000172 0.000000328 0.000000243 14 6 -0.000000042 0.000000988 -0.000002793 15 6 0.000000495 -0.000001383 -0.000001793 16 6 0.000000230 -0.000000888 0.000000011 17 6 -0.000000363 0.000001933 0.000000695 18 6 0.000000155 -0.000000903 -0.000001646 19 6 0.000000101 -0.000000614 0.000000149 20 6 -0.000000456 0.000002263 0.000000660 21 6 0.000000337 -0.000002016 0.000003815 22 6 0.000000755 -0.000003167 -0.000001834 23 6 -0.000000209 0.000001000 0.000000469 24 6 0.000000214 -0.000000290 -0.000001495 25 6 -0.000000179 0.000000433 0.000005434 26 6 0.000000431 -0.000001111 -0.000001893 27 6 -0.000000182 0.000001359 -0.000001128 28 6 0.000000116 -0.000000330 -0.000001778 29 6 -0.000000286 0.000002061 -0.000000798 30 6 -0.000000192 0.000001288 -0.000001231 31 6 -0.000000278 0.000002091 -0.000001111 32 1 0.000000396 -0.000001416 -0.000001955 33 1 0.000000154 -0.000001435 0.000001603 34 1 0.000000435 -0.000002587 0.000000986 35 1 -0.000000225 0.000002019 -0.000002408 36 1 -0.000000092 0.000001464 -0.000002726 37 1 0.000000136 0.000000670 -0.000004048 38 1 -0.000000408 0.000001546 0.000001847 39 1 -0.000000586 0.000002911 0.000000784 40 1 0.000000308 -0.000001606 -0.000000022 41 1 -0.000000727 0.000003486 0.000000902 42 1 0.000000378 -0.000003115 0.000003374 43 1 0.000000873 -0.000003762 -0.000002016 44 1 -0.000000592 0.000001041 0.000006157 45 1 0.000000575 -0.000002374 -0.000002310 46 1 -0.000000331 0.000001936 -0.000000687 47 1 0.000000311 -0.000000962 -0.000002052 48 1 -0.000000617 0.000003362 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000065 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 4.55D-12 DEPred=-3.37D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00266 0.00364 0.00456 0.00540 Eigenvalues --- 0.00805 0.00962 0.01286 0.01464 0.01498 Eigenvalues --- 0.01563 0.01813 0.01922 0.02089 0.02101 Eigenvalues --- 0.02148 0.02153 0.02184 0.02187 0.02194 Eigenvalues --- 0.02198 0.02207 0.02214 0.02230 0.02238 Eigenvalues --- 0.02264 0.02275 0.02282 0.02306 0.02469 Eigenvalues --- 0.02494 0.02518 0.02558 0.02824 0.04050 Eigenvalues --- 0.04880 0.05140 0.05368 0.05641 0.05683 Eigenvalues --- 0.05717 0.05815 0.06663 0.07027 0.07051 Eigenvalues --- 0.07800 0.08468 0.08625 0.09221 0.12477 Eigenvalues --- 0.13837 0.14895 0.15942 0.15958 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16023 0.16047 0.16095 0.16319 0.17242 Eigenvalues --- 0.17568 0.19562 0.20240 0.20459 0.22067 Eigenvalues --- 0.22453 0.22737 0.23359 0.23885 0.24087 Eigenvalues --- 0.24325 0.24617 0.24903 0.24973 0.25002 Eigenvalues --- 0.25387 0.25651 0.25987 0.26956 0.27706 Eigenvalues --- 0.28131 0.28993 0.29738 0.30785 0.31472 Eigenvalues --- 0.32578 0.33810 0.33924 0.34212 0.34555 Eigenvalues --- 0.34565 0.34609 0.34811 0.34934 0.35113 Eigenvalues --- 0.35477 0.35499 0.35548 0.35584 0.35633 Eigenvalues --- 0.35668 0.35743 0.35898 0.36113 0.36365 Eigenvalues --- 0.37365 0.39828 0.40852 0.41965 0.42502 Eigenvalues --- 0.42777 0.43363 0.44236 0.45890 0.46093 Eigenvalues --- 0.46729 0.46877 0.47329 0.47520 0.47680 Eigenvalues --- 0.48019 0.49360 0.49621 0.50333 0.52554 Eigenvalues --- 0.52971 0.53323 0.54871 0.56695 0.60544 Eigenvalues --- 0.65031 0.65714 1.29915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.85609178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73875 0.26125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 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0.00000 -0.00000 0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 -0.00000 0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 -0.00000 0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 0.00000 0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 -0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 -0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 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 0.000006 0.000004 NO Predicted change in Energy=-1.087156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551658 2.612941 2 9 0 -3.555101 -0.922790 1.741030 3 9 0 -6.939259 -0.986345 -1.489680 4 8 0 -0.783663 0.305882 -1.222791 5 7 0 -2.202653 2.004556 0.783880 6 7 0 1.568929 -1.037419 0.238787 7 7 0 -1.993801 2.742331 -0.326060 8 7 0 -3.828338 3.466537 0.764690 9 7 0 8.696011 0.782081 -1.730432 10 6 0 -1.506523 -0.179912 -0.117328 11 6 0 -0.867714 -1.538439 0.290346 12 6 0 -1.386788 0.833845 1.046035 13 6 0 -2.976340 -0.397640 -0.489750 14 6 0 -0.783187 -2.491334 -0.904667 15 6 0 0.498402 -1.350271 0.899355 16 6 0 -3.934560 -0.763534 0.453692 17 6 0 -3.420675 -0.238483 -1.802995 18 6 0 2.668655 -0.933053 1.066942 19 6 0 -5.270124 -0.967428 0.153974 20 6 0 -4.752583 -0.434110 -2.157527 21 6 0 -3.305237 2.438824 1.412639 22 6 0 2.415551 -1.174334 2.389866 23 6 0 -5.652262 -0.795303 -1.167862 24 6 0 3.973393 -0.574187 0.479874 25 6 0 -2.992451 3.607958 -0.292987 26 6 0 5.157651 -0.666707 1.223313 27 6 0 4.033512 -0.131342 -0.847755 28 6 0 6.374794 -0.316736 0.660793 29 6 0 5.246245 0.219635 -1.421589 30 6 0 6.420266 0.128642 -0.665907 31 6 0 7.680865 0.490589 -1.255534 32 1 0 -1.519943 -1.970047 1.056763 33 1 0 -0.342293 1.143733 1.130146 34 1 0 -1.717404 0.407350 1.992951 35 1 0 -0.124243 -2.073204 -1.666313 36 1 0 -1.773025 -2.650725 -1.338313 37 1 0 -0.383658 -3.455802 -0.584224 38 1 0 -1.025751 1.241029 -1.342355 39 1 0 -2.695440 0.037614 -2.559357 40 1 0 -5.980281 -1.247140 0.921843 41 1 0 -5.094471 -0.311568 -3.178026 42 1 0 -3.673155 1.985858 2.322813 43 1 0 3.094755 -1.143901 3.228895 44 1 0 -3.114140 4.364721 -1.054545 45 1 0 5.135039 -1.025923 2.246364 46 1 0 3.116488 -0.064058 -1.421016 47 1 0 7.289150 -0.391518 1.238408 48 1 0 5.289820 0.564541 -2.448546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739886 4.679107 0.000000 4 O 4.531816 4.239663 6.295431 0.000000 5 N 4.975187 3.363719 6.045659 2.987600 0.000000 6 N 2.561260 5.340933 8.682135 3.078207 4.876020 7 N 5.885893 4.488166 6.301951 2.864410 1.349036 8 N 7.044495 4.504896 5.881170 4.817662 2.186460 9 N 9.345423 12.847077 15.736803 9.505192 11.251538 10 C 3.802659 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115374 6.351138 2.387083 3.818173 12 C 3.569627 2.875825 6.369684 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416635 2.826883 14 C 3.953373 4.140477 6.364311 2.815248 5.007903 15 C 1.744671 4.161976 7.820405 2.981616 4.308584 16 C 5.224512 1.351514 3.585325 3.725909 3.281896 17 C 6.219248 3.611988 3.610803 2.754416 3.634105 18 C 2.535089 6.260163 9.942392 4.323925 5.695552 19 C 6.535727 2.337101 2.342641 4.862626 4.317272 20 C 7.373147 4.107494 2.352134 4.144110 4.593594 21 C 5.819585 3.386845 5.775929 4.225313 1.341499 22 C 1.715363 6.011070 10.129102 5.047505 5.832011 23 C 7.479770 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641352 11.096620 5.128661 6.699693 25 C 7.008957 4.998147 6.173895 4.080072 2.086701 26 C 4.698799 8.731876 12.401521 6.498350 7.842374 27 C 4.972760 8.057000 11.024736 4.851493 6.790733 28 C 6.074041 10.006850 13.503219 7.428260 8.886853 29 C 6.290229 9.421836 12.245225 6.033800 7.970955 30 C 6.756128 10.315367 13.431258 7.227594 8.942911 31 C 8.189863 11.714264 14.696400 8.466606 10.204667 32 H 2.789595 2.388898 6.068033 3.304289 4.042032 33 H 3.266889 3.868571 7.410849 2.536358 2.078908 34 H 3.216436 2.282514 6.429532 3.350099 2.061162 35 H 4.400097 4.970334 6.903398 2.508306 5.191470 36 H 4.818929 3.955238 5.429830 3.119889 5.134191 37 H 3.892177 4.677714 7.063567 3.836410 5.915738 38 H 5.159667 4.537289 6.320798 0.973346 2.547341 39 H 6.418625 4.489401 4.494742 2.348036 3.910106 40 H 6.953083 2.580265 2.608275 5.832339 4.986284 41 H 8.325530 5.190410 2.590189 4.773601 5.424365 42 H 5.676768 2.968609 5.834083 4.872657 2.128624 43 H 2.451554 6.817860 11.089238 6.079597 6.629737 44 H 7.964972 5.997287 6.592024 4.683332 3.127458 45 H 4.424566 8.705431 12.639156 6.988545 8.072446 46 H 4.904314 7.432769 10.098187 3.922668 6.118333 47 H 6.775134 10.868886 14.499790 8.468422 9.800107 48 H 7.116329 9.899360 12.364264 6.201336 8.286095 6 7 8 9 10 6 N 0.000000 7 N 5.224807 0.000000 8 N 7.049304 2.253827 0.000000 9 N 7.614703 10.958418 13.049569 0.000000 10 C 3.212560 2.969935 4.411957 10.373970 0.000000 11 C 2.488154 4.469118 5.834387 10.046552 1.555593 12 C 3.590201 2.427639 3.601582 10.458216 1.547724 13 C 4.647533 3.294176 4.151070 11.797238 1.531818 14 C 2.992291 5.402927 6.896080 10.062422 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534385 16 C 5.514489 4.082358 4.242818 12.910873 2.561648 17 C 5.450076 3.619746 4.526186 12.159807 2.551252 18 C 1.380626 6.098147 7.852303 6.862654 4.404750 19 C 6.839937 4.972629 4.702314 14.200870 3.854669 20 C 6.787328 4.588565 4.960708 13.510226 3.842386 21 C 6.100794 2.198877 1.322750 12.516136 3.526180 22 C 2.315741 6.492990 7.947644 7.761997 4.759996 23 C 7.360902 5.158277 5.022422 14.445676 4.320819 24 C 2.460518 6.874316 8.790653 5.387768 5.526444 25 C 6.532113 1.322009 1.355502 12.110821 4.072689 26 C 3.739738 8.072506 9.901618 4.831521 6.815093 27 C 2.841781 6.697661 8.795078 4.832428 5.588191 28 C 4.877890 8.964662 10.882457 3.509046 7.920818 29 C 4.226072 7.744833 9.882826 3.508934 6.889166 30 C 5.070861 8.817221 10.872995 2.596000 7.951737 31 C 6.474840 9.976644 12.058164 1.158023 9.281874 32 H 3.328665 4.933888 5.913580 10.941133 2.140853 33 H 3.033927 2.720943 4.204936 9.487077 2.159551 34 H 3.995551 3.302476 3.914498 11.065406 2.200596 35 H 2.751197 5.336750 7.093576 9.271119 2.809735 36 H 4.032202 5.491671 6.787328 11.024456 2.768889 37 H 3.215357 6.409062 7.848832 10.085328 3.494321 38 H 3.797855 2.055209 4.152953 9.740323 1.936726 39 H 5.212500 3.577067 4.908183 11.445808 2.724766 40 H 7.582950 5.776259 5.184043 15.051441 4.715227 41 H 7.523455 5.203284 5.605549 13.909314 4.717900 42 H 6.400220 3.226300 2.155050 13.071884 3.916521 43 H 3.358605 7.323517 8.675117 7.725180 5.770462 44 H 7.265463 2.101903 2.150913 12.360089 4.910855 45 H 4.092387 8.463892 10.135072 5.635984 7.100220 46 H 2.469274 5.932099 8.091540 5.651794 4.804712 47 H 5.842718 9.921782 11.777417 3.488639 8.902060 48 H 4.861384 7.892961 10.093922 3.487858 7.223508 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060332 0.000000 15 C 1.507505 2.888913 3.861470 2.489777 0.000000 16 C 3.167444 3.064903 1.393609 3.842080 4.493776 17 C 3.548179 3.661087 1.395485 3.583110 4.888552 18 C 3.670899 4.423684 5.880130 4.269741 2.216338 19 C 4.441380 4.372717 2.449588 4.855472 5.829069 20 C 4.722693 4.816543 2.436769 4.643052 6.144649 21 C 4.797883 2.528004 3.431150 6.003091 5.393364 22 C 3.914127 4.505158 6.161813 4.777066 2.434757 23 C 5.056730 5.074419 2.789001 5.162721 6.512453 24 C 4.939840 5.570873 7.019268 5.312010 3.585224 25 C 5.598230 3.473735 4.010460 6.515855 6.179949 26 C 6.159169 6.716603 8.316778 6.568950 4.720255 27 C 5.224674 5.822171 7.024038 5.364083 4.127371 28 C 7.354164 7.855852 9.421996 7.643051 5.971356 29 C 6.588023 7.103770 8.298208 6.631034 5.513021 30 C 7.537123 8.023599 9.412981 7.668833 6.301246 31 C 8.921037 9.361483 10.721539 8.980821 7.721405 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189100 2.641986 34 H 2.721567 1.089888 2.897712 4.203726 3.032322 35 H 2.160379 4.171544 3.510879 1.090479 2.737329 36 H 2.170091 4.239872 2.691546 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722553 38 H 3.227403 2.449602 2.686442 3.765759 3.750086 39 H 3.734345 3.917321 2.133453 3.576351 4.908110 40 H 5.159649 5.044413 3.426063 5.647473 6.479543 41 H 5.603596 5.735989 3.423553 5.339168 6.998869 42 H 4.941871 2.860904 3.751949 6.230071 5.527918 43 H 4.948928 5.362889 7.158451 5.825834 3.494337 44 H 6.457743 4.456822 4.797714 7.243016 7.037707 45 H 6.334171 6.887217 8.583445 6.863077 4.839219 46 H 4.580003 5.212683 6.172608 4.622310 3.727311 47 H 8.291483 8.764156 10.409941 8.611888 6.866472 48 H 7.059694 7.540670 8.549390 6.971610 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767489 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401577 4.185882 6.868511 4.128870 4.805689 22 C 6.651424 7.246893 1.368359 8.006974 8.521084 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745736 1.475051 9.257616 9.116916 25 C 4.533767 4.154348 7.383652 5.130470 4.786741 26 C 9.125239 9.106569 2.508085 10.486773 10.473629 27 C 8.098370 7.515908 2.484279 9.394687 8.888343 28 C 10.321110 10.100872 3.778925 11.674090 11.479339 29 C 9.421808 8.687396 3.763701 10.699791 10.047166 30 C 10.453320 9.913217 4.266679 11.770250 11.286016 31 C 11.807301 11.138916 5.704639 13.108800 12.500371 32 H 2.765816 3.845688 4.315068 3.985489 4.810480 33 H 4.123062 4.471049 3.658257 5.449168 5.722678 34 H 2.942120 4.210397 4.678855 4.230091 5.210262 35 H 4.552820 3.775096 4.070737 5.569226 4.934516 36 H 3.383047 2.957972 5.335181 4.158138 3.802928 37 H 4.575422 4.589120 4.290364 5.533037 5.540163 38 H 3.962982 2.852509 4.917314 5.013082 4.166519 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334832 4.694010 7.093364 3.997007 5.205271 43 H 7.566881 8.281940 2.213608 8.913892 9.544530 44 H 5.408037 4.673716 8.124520 5.877125 5.189397 45 H 9.248791 9.498296 2.735455 10.613620 10.840183 46 H 7.329466 6.550636 2.673134 8.580905 7.912121 47 H 11.257257 11.134358 4.655281 12.619154 12.511496 48 H 9.760940 8.771220 4.633783 10.983280 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756794 8.825571 0.000000 24 C 7.932638 2.536754 9.768170 0.000000 25 C 2.091380 7.701592 5.218113 8.161534 0.000000 26 C 9.016687 3.022853 11.071967 1.401331 9.327169 27 C 8.097677 3.766673 9.713780 1.400830 7.978364 28 C 10.092641 4.404631 12.174690 2.421930 10.200893 29 C 9.278227 4.948047 10.948604 2.421955 8.979454 30 C 10.209931 5.203195 12.118232 2.791768 10.042109 31 C 11.472106 6.616981 13.395278 4.229745 11.160832 32 H 4.769912 4.230655 4.837875 5.697189 5.924883 33 H 3.245936 3.816548 6.102169 4.690335 3.888580 34 H 2.642890 4.443038 5.188470 5.969755 4.134629 35 H 6.321160 4.869406 5.695655 4.862487 6.510626 36 H 5.984891 5.798553 4.303502 6.374882 6.461487 37 H 6.875297 4.678235 5.931027 5.331032 7.535737 38 H 3.771043 5.621923 5.057836 5.622007 3.251375 39 H 4.681284 7.217054 3.372359 7.354220 4.239341 40 H 4.580728 8.523520 2.163012 9.986182 5.828801 41 H 5.642714 9.388623 2.141469 9.781378 5.301380 42 H 1.081183 6.860296 4.882266 8.271635 3.152297 43 H 7.556097 1.079913 9.796085 2.941717 8.487514 44 H 3.135697 8.551174 5.751586 8.773846 1.080495 45 H 9.161759 2.727312 11.317066 2.161938 9.694187 46 H 7.452018 4.030739 8.802828 2.146602 7.216321 47 H 10.967326 5.068592 13.169409 3.406316 11.137878 48 H 9.607116 5.890275 11.100382 3.406658 9.083217 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805637 6.152145 8.075711 7.531151 8.391603 33 H 5.791006 4.968458 6.890031 6.212653 7.070248 34 H 7.000879 6.436834 8.233020 7.758010 8.565563 35 H 6.182764 4.661308 7.123067 5.844582 6.977072 36 H 7.650654 6.348528 8.708093 7.583933 8.677961 37 H 6.461605 5.534698 7.555163 6.775384 7.690793 38 H 6.961075 5.265375 7.823510 6.355112 7.558978 39 H 8.745038 6.945281 9.631411 8.024837 9.310721 40 H 11.157119 10.229982 12.392808 11.561920 12.577253 41 H 11.162612 9.422458 12.094652 10.502269 11.793799 42 H 9.285911 8.598125 10.441530 9.833401 10.689193 43 H 2.916438 4.304140 4.247118 5.302371 5.277108 44 H 9.946176 8.446672 10.719062 9.338762 10.440320 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395780 3.329846 0.000000 34 H 9.944196 2.562704 1.782589 0.000000 35 H 8.225660 3.061660 4.268069 4.699098 0.000000 36 H 9.962466 2.502750 4.747441 4.522414 1.777525 37 H 9.003399 2.488263 4.908819 4.831630 1.774765 38 H 8.739328 4.038688 2.567068 3.506804 3.449900 39 H 10.467705 4.299863 4.513672 4.670843 3.444436 40 H 13.942295 4.520554 6.127526 4.696460 6.455549 41 H 12.944058 5.784569 6.577344 6.217752 5.485600 42 H 11.998090 4.678503 3.636794 2.534849 6.707003 43 H 6.619220 5.166828 4.631556 5.204883 5.931998 44 H 11.470894 6.865010 4.778155 5.186414 7.124649 45 H 4.587411 6.826075 5.996208 7.005316 6.638214 46 H 4.600930 5.591840 4.464342 5.936658 3.820887 47 H 2.674192 8.951250 7.785091 9.073342 8.137805 48 H 2.673171 8.067477 6.697998 8.297757 6.073027 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800758 0.000000 39 H 3.093374 4.631355 2.391060 0.000000 40 H 4.977888 6.202308 5.988735 4.955757 0.000000 41 H 4.459620 6.229429 4.725964 2.502005 4.297544 42 H 6.205823 6.991661 4.582246 5.346697 4.211629 43 H 6.842892 5.655450 6.600211 8.272013 9.364263 44 H 7.148118 8.296826 3.768508 4.600394 6.604079 45 H 7.950549 6.661273 7.481531 9.248917 11.196143 46 H 5.532180 4.945217 4.343683 5.923231 9.467834 47 H 9.688473 8.460722 8.857941 10.691081 13.300756 48 H 7.839281 7.199111 6.447303 8.003393 11.901970 41 42 43 44 45 41 H 0.000000 42 H 6.128420 0.000000 43 H 10.430956 7.511390 0.000000 44 H 5.504413 4.168697 9.340404 0.000000 45 H 11.600741 9.309186 2.267607 10.392497 0.000000 46 H 8.400488 8.019829 4.773700 7.653045 4.295278 47 H 13.147827 11.269428 4.703304 11.666528 2.461431 48 H 10.446684 10.252849 6.322216 9.327976 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557472473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000839 -0.000003691 -0.000002067 2 9 0.000000492 -0.000002461 -0.000000212 3 9 -0.000000333 0.000001263 0.000000483 4 8 -0.000000324 0.000001569 0.000000699 5 7 -0.000000254 -0.000001174 0.000003116 6 7 -0.000000072 -0.000000424 -0.000001502 7 7 0.000000111 0.000000349 0.000004138 8 7 0.000000030 -0.000001196 0.000005446 9 7 -0.000000543 0.000002711 -0.000000926 10 6 -0.000000101 -0.000000013 0.000000220 11 6 0.000000176 -0.000000338 -0.000001490 12 6 0.000000191 -0.000001351 0.000001395 13 6 -0.000000182 0.000000349 0.000000345 14 6 -0.000000017 0.000001037 -0.000002744 15 6 0.000000455 -0.000000666 -0.000001695 16 6 0.000000270 -0.000000811 -0.000000035 17 6 -0.000000342 0.000001924 0.000000708 18 6 0.000000258 -0.000001373 -0.000001758 19 6 0.000000099 -0.000000636 0.000000151 20 6 -0.000000465 0.000002278 0.000000634 21 6 0.000000243 -0.000002116 0.000003759 22 6 0.000000535 -0.000002379 -0.000001671 23 6 -0.000000182 0.000000965 0.000000504 24 6 0.000000238 -0.000000342 -0.000001518 25 6 -0.000000656 -0.000000082 0.000004939 26 6 0.000000468 -0.000001122 -0.000001868 27 6 -0.000000193 0.000001377 -0.000001109 28 6 0.000000149 -0.000000372 -0.000001811 29 6 -0.000000294 0.000002146 -0.000000807 30 6 -0.000000248 0.000001248 -0.000001178 31 6 -0.000000221 0.000002150 -0.000001126 32 1 0.000000392 -0.000001459 -0.000001957 33 1 0.000000125 -0.000001414 0.000001583 34 1 0.000000434 -0.000002575 0.000000975 35 1 -0.000000244 0.000001994 -0.000002384 36 1 -0.000000114 0.000001489 -0.000002722 37 1 0.000000118 0.000000658 -0.000004039 38 1 -0.000000358 0.000001511 0.000001868 39 1 -0.000000632 0.000002914 0.000000784 40 1 0.000000308 -0.000001618 -0.000000027 41 1 -0.000000730 0.000003495 0.000000897 42 1 0.000000373 -0.000003120 0.000003325 43 1 0.000000851 -0.000003683 -0.000001987 44 1 -0.000000570 0.000001046 0.000006164 45 1 0.000000584 -0.000002397 -0.000002332 46 1 -0.000000350 0.000001962 -0.000000682 47 1 0.000000309 -0.000001006 -0.000002069 48 1 -0.000000623 0.000003385 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000089 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -1.82D-11 DEPred=-1.09D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00228 0.00303 0.00458 0.00598 Eigenvalues --- 0.00798 0.00960 0.01244 0.01465 0.01499 Eigenvalues --- 0.01585 0.01814 0.01916 0.02089 0.02101 Eigenvalues --- 0.02148 0.02154 0.02185 0.02188 0.02191 Eigenvalues --- 0.02199 0.02208 0.02214 0.02229 0.02239 Eigenvalues --- 0.02263 0.02274 0.02282 0.02307 0.02448 Eigenvalues --- 0.02482 0.02510 0.02700 0.02827 0.04050 Eigenvalues --- 0.04894 0.05160 0.05374 0.05640 0.05697 Eigenvalues --- 0.05720 0.05858 0.06681 0.06965 0.07107 Eigenvalues --- 0.07793 0.08424 0.08690 0.09236 0.12457 Eigenvalues --- 0.14307 0.14988 0.15918 0.15946 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16029 0.16042 0.16110 0.16300 0.17294 Eigenvalues --- 0.17515 0.19520 0.20538 0.21004 0.22068 Eigenvalues --- 0.22482 0.22741 0.23324 0.23814 0.24075 Eigenvalues --- 0.24274 0.24481 0.24902 0.24996 0.25012 Eigenvalues --- 0.25368 0.25658 0.25974 0.26909 0.27681 Eigenvalues --- 0.28269 0.29042 0.29793 0.30886 0.31516 Eigenvalues --- 0.32679 0.33839 0.34024 0.34230 0.34560 Eigenvalues --- 0.34566 0.34607 0.34845 0.34948 0.35141 Eigenvalues --- 0.35476 0.35500 0.35542 0.35571 0.35640 Eigenvalues --- 0.35688 0.35731 0.35896 0.36122 0.36362 Eigenvalues --- 0.37344 0.39804 0.40757 0.41979 0.42523 Eigenvalues --- 0.42933 0.43453 0.44243 0.45889 0.45974 Eigenvalues --- 0.46717 0.46944 0.47261 0.47523 0.47694 Eigenvalues --- 0.48031 0.49396 0.49503 0.50274 0.52643 Eigenvalues --- 0.52972 0.53247 0.54854 0.56699 0.60510 Eigenvalues --- 0.65026 0.65724 1.29900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.34543023D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48374006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95334 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 0.00000 0.00000 2.21844 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07703 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00622 0.00000 0.00000 0.00001 0.00001 0.00623 D2 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00615 -0.00000 0.00000 -0.00001 -0.00001 -0.00616 D4 3.12655 -0.00000 0.00000 -0.00001 -0.00001 3.12654 D5 -2.89926 -0.00000 0.00000 0.00001 0.00001 -2.89925 D6 -0.82039 0.00000 0.00000 0.00001 0.00001 -0.82039 D7 1.30180 0.00000 0.00000 0.00001 0.00001 1.30180 D8 3.02893 -0.00000 0.00000 -0.00003 -0.00003 3.02890 D9 0.01409 -0.00000 0.00000 -0.00000 -0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 -0.00001 -0.00001 -1.02004 D11 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3.13404 D84 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00001 0.00001 0.00522 D86 -3.12656 0.00000 0.00000 0.00001 0.00001 -3.12655 D87 3.13886 0.00000 0.00000 0.00001 0.00001 3.13887 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95668 0.00000 0.00000 0.00004 0.00004 -2.95664 D90 0.18499 0.00000 0.00000 0.00004 0.00004 0.18504 D91 0.19315 0.00000 0.00000 0.00005 0.00005 0.19320 D92 -2.94836 0.00000 0.00000 0.00005 0.00005 -2.94831 D93 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D94 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 0.00000 0.00000 0.00000 0.02124 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12426 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.390493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757153 -1.551654 2.612956 2 9 0 -3.555104 -0.922801 1.741030 3 9 0 -6.939246 -0.986353 -1.489696 4 8 0 -0.783653 0.305893 -1.222769 5 7 0 -2.202665 2.004564 0.783882 6 7 0 1.568932 -1.037411 0.238798 7 7 0 -1.993793 2.742344 -0.326052 8 7 0 -3.828386 3.466504 0.764634 9 7 0 8.696011 0.782059 -1.730457 10 6 0 -1.506521 -0.179902 -0.117311 11 6 0 -0.867711 -1.538427 0.290368 12 6 0 -1.386797 0.833858 1.046050 13 6 0 -2.976335 -0.397635 -0.489744 14 6 0 -0.783186 -2.491328 -0.904640 15 6 0 0.498407 -1.350258 0.899373 16 6 0 -3.934557 -0.763540 0.453691 17 6 0 -3.420664 -0.238470 -1.802989 18 6 0 2.668662 -0.933049 1.066948 19 6 0 -5.270118 -0.967439 0.153966 20 6 0 -4.752570 -0.434101 -2.157528 21 6 0 -3.305283 2.438804 1.412602 22 6 0 2.415564 -1.174323 2.389875 23 6 0 -5.652251 -0.795306 -1.167871 24 6 0 3.973398 -0.574187 0.479873 25 6 0 -2.992468 3.607943 -0.293016 26 6 0 5.157666 -0.666760 1.223291 27 6 0 4.033506 -0.131295 -0.847740 28 6 0 6.374808 -0.316793 0.660765 29 6 0 5.246237 0.219679 -1.421580 30 6 0 6.420267 0.128633 -0.665920 31 6 0 7.680866 0.490572 -1.255554 32 1 0 -1.519939 -1.970031 1.056788 33 1 0 -0.342304 1.143751 1.130165 34 1 0 -1.717417 0.407366 1.992966 35 1 0 -0.124242 -2.073203 -1.666289 36 1 0 -1.773024 -2.650720 -1.338284 37 1 0 -0.383658 -3.455795 -0.584192 38 1 0 -1.025738 1.241041 -1.342333 39 1 0 -2.695427 0.037635 -2.559347 40 1 0 -5.980279 -1.247160 0.921829 41 1 0 -5.094454 -0.311553 -3.178029 42 1 0 -3.673219 1.985831 2.322764 43 1 0 3.094770 -1.143886 3.228900 44 1 0 -3.114148 4.364702 -1.054579 45 1 0 5.135062 -1.026016 2.246329 46 1 0 3.116474 -0.063971 -1.420984 47 1 0 7.289172 -0.391617 1.238362 48 1 0 5.289803 0.564621 -2.448524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444240 0.000000 3 F 8.739901 4.679107 0.000000 4 O 4.531815 4.239661 6.295432 0.000000 5 N 4.975210 3.363732 6.045655 2.987595 0.000000 6 N 2.561260 5.340934 8.682131 3.078198 4.876030 7 N 5.885905 4.488185 6.301964 2.864408 1.349037 8 N 7.044528 4.504890 5.881104 4.817637 2.186460 9 N 9.345422 12.847084 15.736788 9.505184 11.251558 10 C 3.802667 2.863917 5.661122 1.407328 2.463465 11 C 2.834567 3.115364 6.351137 2.387083 3.818173 12 C 3.569647 2.875830 6.369683 2.406256 1.450836 13 C 4.989733 2.363710 4.129305 2.416636 2.826880 14 C 3.953367 4.140455 6.364300 2.815253 5.007901 15 C 1.744671 4.161977 7.820406 2.981610 4.308591 16 C 5.224528 1.351514 3.585325 3.725909 3.281902 17 C 6.219259 3.611988 3.610803 2.754417 3.634093 18 C 2.535089 6.260171 9.942392 4.323917 5.695570 19 C 6.535743 2.337101 2.342641 4.862627 4.317276 20 C 7.373160 4.107494 2.352134 4.144112 4.593583 21 C 5.819621 3.386837 5.775874 4.225293 1.341499 22 C 1.715362 6.011084 10.129110 5.047497 5.832029 23 C 7.479785 3.588312 1.340308 4.991883 4.852655 24 C 3.981170 7.641360 11.096616 5.128652 6.699711 25 C 7.008978 4.998154 6.173868 4.080054 2.086702 26 C 4.698799 8.731893 12.401520 6.498349 7.842418 27 C 4.972758 8.056997 11.024723 4.851474 6.790722 28 C 6.074041 10.006866 13.503215 7.428258 8.886895 29 C 6.290228 9.421834 12.245209 6.033783 7.970948 30 C 6.756126 10.315374 13.431247 7.227585 8.942930 31 C 8.189862 11.714271 14.696387 8.466597 10.204687 32 H 2.789596 2.388885 6.068039 3.304290 4.042030 33 H 3.266906 3.868575 7.410847 2.536354 2.078907 34 H 3.216464 2.282522 6.429532 3.350099 2.061163 35 H 4.400091 4.970317 6.903383 2.508312 5.191470 36 H 4.818925 3.955209 5.429815 3.119897 5.134185 37 H 3.892166 4.677690 7.063555 3.836415 5.915737 38 H 5.159666 4.537293 6.320805 0.973346 2.547335 39 H 6.418634 4.489401 4.494741 2.348038 3.910090 40 H 6.953101 2.580266 2.608274 5.832340 4.986292 41 H 8.325542 5.190410 2.590189 4.773602 5.424351 42 H 5.676813 2.968587 5.834009 4.872637 2.128624 43 H 2.451554 6.817878 11.089249 6.079588 6.629756 44 H 7.964989 5.997296 6.592002 4.683313 3.127458 45 H 4.424567 8.705455 12.639160 6.988549 8.072509 46 H 4.904311 7.432756 10.098169 3.922637 6.118293 47 H 6.775136 10.868907 14.499789 8.468423 9.800163 48 H 7.116327 9.899352 12.364243 6.201314 8.286070 6 7 8 9 10 6 N 0.000000 7 N 5.224807 0.000000 8 N 7.049312 2.253827 0.000000 9 N 7.614702 10.958420 13.049607 0.000000 10 C 3.212561 2.969937 4.411934 10.373971 0.000000 11 C 2.488154 4.469120 5.834369 10.046550 1.555593 12 C 3.590214 2.427638 3.601580 10.458236 1.547725 13 C 4.647530 3.294184 4.151027 11.797233 1.531818 14 C 2.992288 5.402930 6.896048 10.062416 2.546721 15 C 1.296247 4.945919 6.476148 8.869244 2.534386 16 C 5.514488 4.082375 4.242786 12.910873 2.561647 17 C 5.450071 3.619745 4.526119 12.159793 2.551252 18 C 1.380626 6.098150 7.852330 6.862653 4.404753 19 C 6.839935 4.972647 4.702271 14.200865 3.854669 20 C 6.787323 4.588568 4.960632 13.510209 3.842386 21 C 6.100808 2.198877 1.322750 12.516176 3.526160 22 C 2.315742 6.492993 7.947678 7.761996 4.760000 23 C 7.360898 5.158289 5.022358 14.445664 4.320819 24 C 2.460518 6.874319 8.790683 5.387767 5.526446 25 C 6.532114 1.322009 1.355503 12.110838 4.072675 26 C 3.739735 8.072534 9.901685 4.831520 6.815103 27 C 2.841784 6.697633 8.795070 4.832428 5.588183 28 C 4.877888 8.964687 10.882523 3.509045 7.920826 29 C 4.226074 7.744808 9.882823 3.508934 6.889160 30 C 5.070860 8.817222 10.873029 2.596000 7.951738 31 C 6.474840 9.976646 12.058201 1.158023 9.281875 32 H 3.328665 4.933889 5.913561 10.941132 2.140853 33 H 3.033945 2.720934 4.204946 9.487102 2.159550 34 H 3.995570 3.302476 3.914501 11.065431 2.200598 35 H 2.751193 5.336754 7.093548 9.271112 2.809735 36 H 4.032199 5.491675 6.787283 11.024449 2.768888 37 H 3.215355 6.409064 7.848803 10.085322 3.494320 38 H 3.797846 2.055205 4.152931 9.740313 1.936727 39 H 5.212495 3.577058 4.908114 11.445789 2.724768 40 H 7.582949 5.776281 5.184012 15.051440 4.715226 41 H 7.523449 5.203283 5.605464 13.909290 4.717900 42 H 6.400239 3.226300 2.155050 13.071937 3.916497 43 H 3.358605 7.323519 8.675160 7.725178 5.770466 44 H 7.265459 2.101903 2.150914 12.360097 4.910842 45 H 4.092382 8.463938 10.135164 5.635985 7.100234 46 H 2.469281 5.932041 8.091493 5.651794 4.804694 47 H 5.842715 9.921821 11.777505 3.488638 8.902072 48 H 4.861388 7.892917 10.093894 3.487858 7.223496 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530754 3.902101 3.060325 0.000000 15 C 1.507505 2.888922 3.861472 2.489776 0.000000 16 C 3.167439 3.064906 1.393609 3.842064 4.493778 17 C 3.548183 3.661083 1.395484 3.583112 4.888553 18 C 3.670898 4.423702 5.880131 4.269736 2.216338 19 C 4.441376 4.372718 2.449588 4.855455 5.829071 20 C 4.722696 4.816540 2.436770 4.643050 6.144651 21 C 4.797867 2.528003 3.431109 6.003064 5.393371 22 C 3.914127 4.505175 6.161819 4.777063 2.434757 23 C 5.056729 5.074418 2.789001 5.162710 6.512454 24 C 4.939839 5.570893 7.019267 5.312005 3.585224 25 C 5.598219 3.473734 4.010438 6.515836 6.179948 26 C 6.159165 6.716641 8.316783 6.568932 4.720253 27 C 5.224676 5.822169 7.024028 5.364095 4.127372 28 C 7.354160 7.855887 9.422000 7.643034 5.971355 29 C 6.588025 7.103771 8.298197 6.631043 5.513022 30 C 7.537122 8.023618 9.412976 7.668828 6.301245 31 C 8.921036 9.361503 10.721534 8.980815 7.721404 32 H 1.095026 2.807069 2.642968 2.159109 2.117219 33 H 2.859263 1.092738 3.455154 4.189105 2.641995 34 H 2.721571 1.089888 2.897714 4.203728 3.032336 35 H 2.160379 4.171550 3.510871 1.090479 2.737327 36 H 2.170091 4.239870 2.691537 1.092352 3.443502 37 H 2.162282 4.697350 4.010391 1.092020 2.722552 38 H 3.227403 2.449599 2.686446 3.765764 3.750079 39 H 3.734353 3.917316 2.133454 3.576363 4.908112 40 H 5.159644 5.044417 3.426064 5.647452 6.479545 41 H 5.603601 5.735984 3.423553 5.339170 6.998871 42 H 4.941852 2.860903 3.751900 6.230038 5.527929 43 H 4.948928 5.362905 7.158458 5.825831 3.494337 44 H 6.457731 4.456820 4.797696 7.242997 7.037702 45 H 6.334164 6.887267 8.583455 6.863046 4.839214 46 H 4.580009 5.212658 6.172589 4.622339 3.727314 47 H 8.291478 8.764201 10.409948 8.611864 6.866469 48 H 7.059698 7.540659 8.549374 6.971629 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767486 0.000000 19 C 1.383883 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401545 4.185826 6.868543 4.128830 4.805628 22 C 6.651435 7.246895 1.368359 8.006984 8.521088 23 C 2.362402 2.386089 8.616901 1.386690 1.385394 24 C 7.910266 7.745730 1.475051 9.257617 9.116909 25 C 4.533759 4.154307 7.383664 5.130458 4.786699 26 C 9.125249 9.106566 2.508086 10.486780 10.473626 27 C 8.098363 7.515893 2.484279 9.394678 8.888327 28 C 10.321118 10.100866 3.778925 11.674095 11.479332 29 C 9.421802 8.687379 3.763701 10.699782 10.047148 30 C 10.453320 9.913205 4.266678 11.770247 11.286002 31 C 11.807301 11.138903 5.704638 13.108796 12.500356 32 H 2.765815 3.845698 4.315068 3.985490 4.810490 33 H 4.123064 4.471044 3.658279 5.449169 5.722673 34 H 2.942125 4.210396 4.678879 4.230094 5.210261 35 H 4.552805 3.775093 4.070731 5.569208 4.934509 36 H 3.383023 2.957976 5.335177 4.158114 3.802926 37 H 4.575404 4.589124 4.290358 5.533018 5.540163 38 H 3.962989 2.852513 4.917305 5.013089 4.166524 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153606 3.872172 8.655859 1.082675 3.413323 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334782 4.693947 7.093405 3.996946 5.205198 43 H 7.566895 8.281943 2.213608 8.913906 9.544535 44 H 5.408033 4.673677 8.124527 5.877118 5.189358 45 H 9.248807 9.498297 2.735454 10.613632 10.840183 46 H 7.329451 6.550615 2.673133 8.580889 7.912101 47 H 11.257270 11.134355 4.655282 12.619163 12.511491 48 H 9.760927 8.771198 4.633783 10.983265 10.096107 21 22 23 24 25 21 C 0.000000 22 C 6.836507 0.000000 23 C 4.756740 8.825579 0.000000 24 C 7.932673 2.536753 9.768167 0.000000 25 C 2.091380 7.701609 5.218086 8.161548 0.000000 26 C 9.016754 3.022857 11.071968 1.401331 9.327216 27 C 8.097677 3.766669 9.713768 1.400830 7.978341 28 C 10.092707 4.404633 12.174689 2.421930 10.200937 29 C 9.278232 4.948044 10.948589 2.421955 8.979435 30 C 10.209969 5.203194 12.118223 2.791768 10.042124 31 C 11.472145 6.616980 13.395267 4.229744 11.160848 32 H 4.769894 4.230656 4.837881 5.697189 5.924873 33 H 3.245948 3.816564 6.102168 4.690360 3.888581 34 H 2.642893 4.443063 5.188471 5.969780 4.134630 35 H 6.321139 4.869401 5.695641 4.862481 6.510608 36 H 5.984851 5.798550 4.303487 6.374877 6.461462 37 H 6.875273 4.678230 5.931017 5.331026 7.535720 38 H 3.771025 5.621914 5.057843 5.621997 3.251357 39 H 4.681230 7.217054 3.372359 7.354211 4.239291 40 H 4.580698 8.523534 2.163012 9.986186 5.828798 41 H 5.642649 9.388625 2.141469 9.781368 5.301329 42 H 1.081183 6.860346 4.882194 8.271681 3.152297 43 H 7.556142 1.079913 9.796096 2.941716 8.487535 44 H 3.135697 8.551185 5.751564 8.773853 1.080495 45 H 9.161850 2.727319 11.317071 2.161938 9.694256 46 H 7.451983 4.030732 8.802810 2.146602 7.216262 47 H 10.967411 5.068596 13.169410 3.406316 11.137941 48 H 9.607099 5.890270 11.100362 3.406658 9.083174 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790871 1.386792 2.428505 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805633 6.152148 8.075708 7.531153 8.391602 33 H 5.791052 4.968457 6.890074 6.212656 7.070272 34 H 7.000922 6.436838 8.233060 7.758017 8.565587 35 H 6.182743 4.661320 7.123048 5.844591 6.977064 36 H 7.650636 6.348538 8.708076 7.583941 8.677955 37 H 6.461578 5.534718 7.555138 6.775400 7.690787 38 H 6.961078 5.265347 7.823511 6.355087 7.558967 39 H 8.745032 6.945263 9.631402 8.024817 9.310706 40 H 11.157130 10.229976 12.392817 11.561913 12.577253 41 H 11.162604 9.422440 12.094640 10.502247 11.793780 42 H 9.285990 8.598136 10.441608 9.833418 10.689242 43 H 2.916446 4.304133 4.247122 5.302366 5.277107 44 H 9.946216 8.446640 10.719100 9.338734 10.440327 45 H 1.084519 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395805 3.329842 0.000000 34 H 9.944221 2.562702 1.782590 0.000000 35 H 8.225652 3.061660 4.268079 4.699103 0.000000 36 H 9.962459 2.502750 4.747442 4.522411 1.777525 37 H 9.003393 2.488261 4.908824 4.831632 1.774765 38 H 8.739318 4.038688 2.567060 3.506802 3.449906 39 H 10.467688 4.299876 4.513666 4.670841 3.444442 40 H 13.942295 4.520552 6.127530 4.696464 6.455530 41 H 12.944037 5.784581 6.577338 6.217749 5.485596 42 H 11.998142 4.678478 3.636811 2.534853 6.706977 43 H 6.619218 5.166830 4.631571 5.204908 5.931994 44 H 11.470902 6.865000 4.778154 5.186415 7.124630 45 H 4.587411 6.826068 5.996269 7.005372 6.638182 46 H 4.600930 5.591846 4.464314 5.936642 3.820920 47 H 2.674191 8.951245 7.785145 9.073393 8.137779 48 H 2.673171 8.067482 6.697988 8.297753 6.073047 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962860 4.800762 0.000000 39 H 3.093392 4.631368 2.391060 0.000000 40 H 4.977859 6.202285 5.988744 4.955757 0.000000 41 H 4.459625 6.229433 4.725968 2.502004 4.297543 42 H 6.205773 6.991631 4.582228 5.346639 4.211576 43 H 6.842890 5.655445 6.600200 8.272012 9.364281 44 H 7.148094 8.296808 3.768490 4.600343 6.604081 45 H 7.950520 6.661227 7.481544 9.248915 11.196160 46 H 5.532206 4.945262 4.343635 5.923208 9.467820 47 H 9.688449 8.460686 8.857950 10.691074 13.300770 48 H 7.839298 7.199142 6.447268 8.003368 11.901957 41 42 43 44 45 41 H 0.000000 42 H 6.128344 0.000000 43 H 10.430959 7.511451 0.000000 44 H 5.504363 4.168697 9.340418 0.000000 45 H 11.600737 9.309290 2.267626 10.392560 0.000000 46 H 8.400466 8.019805 4.773690 7.652977 4.295278 47 H 13.147817 11.269526 4.703313 11.666586 2.461433 48 H 10.446657 10.252844 6.322208 9.327920 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894071 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7563973019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000002 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2630 2173. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000355 -0.000002507 -0.000001815 2 9 0.000000401 -0.000002383 -0.000000148 3 9 -0.000000342 0.000001278 0.000000462 4 8 -0.000000356 0.000001194 0.000000464 5 7 -0.000000271 -0.000001110 0.000002684 6 7 0.000000163 -0.000000122 -0.000001189 7 7 -0.000000603 -0.000000041 0.000003512 8 7 -0.000000309 -0.000001341 0.000004992 9 7 -0.000000504 0.000002753 -0.000000909 10 6 0.000000375 -0.000000021 0.000000384 11 6 0.000000102 -0.000000281 -0.000001548 12 6 0.000000471 -0.000001399 0.000001459 13 6 -0.000000281 0.000000320 0.000000306 14 6 -0.000000072 0.000000875 -0.000002844 15 6 0.000000438 -0.000001519 -0.000001994 16 6 0.000000434 -0.000000895 0.000000361 17 6 -0.000000579 0.000001956 0.000000372 18 6 0.000000477 -0.000000639 -0.000001413 19 6 -0.000000257 -0.000000585 -0.000000233 20 6 -0.000000398 0.000002244 0.000000619 21 6 0.000000487 -0.000001670 0.000004107 22 6 0.000000906 -0.000003372 -0.000002214 23 6 -0.000000031 0.000000993 0.000000714 24 6 0.000000069 -0.000000338 -0.000001469 25 6 0.000000136 0.000000217 0.000005858 26 6 0.000000194 -0.000001086 -0.000002056 27 6 -0.000000188 0.000001324 -0.000001021 28 6 -0.000000018 -0.000000381 -0.000001617 29 6 -0.000000453 0.000001986 -0.000000752 30 6 -0.000000003 0.000001345 -0.000001311 31 6 -0.000000307 0.000002116 -0.000001161 32 1 0.000000377 -0.000001463 -0.000001909 33 1 0.000000180 -0.000001396 0.000001739 34 1 0.000000290 -0.000002718 0.000000981 35 1 -0.000000213 0.000002044 -0.000002415 36 1 -0.000000119 0.000001448 -0.000002729 37 1 0.000000146 0.000000683 -0.000004084 38 1 -0.000000454 0.000001646 0.000001895 39 1 -0.000000509 0.000002926 0.000000816 40 1 0.000000401 -0.000001605 0.000000066 41 1 -0.000000710 0.000003488 0.000000937 42 1 0.000000225 -0.000003203 0.000003434 43 1 0.000000874 -0.000003774 -0.000002074 44 1 -0.000000630 0.000001008 0.000006232 45 1 0.000000613 -0.000002364 -0.000002282 46 1 -0.000000248 0.000001945 -0.000000705 47 1 0.000000359 -0.000000967 -0.000001998 48 1 -0.000000620 0.000003392 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000128 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 7.87D-11 DEPred=-3.39D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00257 0.00355 0.00470 0.00548 Eigenvalues --- 0.00802 0.00965 0.01281 0.01494 0.01499 Eigenvalues --- 0.01580 0.01814 0.01916 0.02090 0.02101 Eigenvalues --- 0.02148 0.02153 0.02185 0.02187 0.02194 Eigenvalues --- 0.02198 0.02207 0.02214 0.02232 0.02239 Eigenvalues --- 0.02263 0.02274 0.02282 0.02307 0.02476 Eigenvalues --- 0.02493 0.02512 0.02816 0.02840 0.04048 Eigenvalues --- 0.04885 0.05146 0.05376 0.05640 0.05685 Eigenvalues --- 0.05722 0.05841 0.06686 0.07042 0.07084 Eigenvalues --- 0.07768 0.08471 0.08610 0.09231 0.12481 Eigenvalues --- 0.14111 0.14828 0.15883 0.15956 0.15981 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16026 0.16039 0.16091 0.16290 0.17281 Eigenvalues --- 0.17671 0.19424 0.20410 0.20502 0.22079 Eigenvalues --- 0.22472 0.22751 0.23338 0.23889 0.24071 Eigenvalues --- 0.24310 0.24634 0.24904 0.25000 0.25023 Eigenvalues --- 0.25425 0.25673 0.25982 0.27065 0.27711 Eigenvalues --- 0.28112 0.29000 0.29801 0.30928 0.31500 Eigenvalues --- 0.32624 0.33852 0.33989 0.34199 0.34552 Eigenvalues --- 0.34565 0.34615 0.34824 0.34941 0.35255 Eigenvalues --- 0.35477 0.35502 0.35537 0.35585 0.35638 Eigenvalues --- 0.35671 0.35745 0.35906 0.36117 0.36376 Eigenvalues --- 0.37428 0.39807 0.41111 0.42007 0.42450 Eigenvalues --- 0.42778 0.43333 0.44256 0.45888 0.46037 Eigenvalues --- 0.46724 0.46825 0.47296 0.47526 0.47672 Eigenvalues --- 0.48073 0.49441 0.49632 0.50351 0.52570 Eigenvalues --- 0.52951 0.53305 0.54870 0.56662 0.60470 Eigenvalues --- 0.64978 0.65737 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.75406370D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35406 0.64594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A13 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.569684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757146 -1.551650 2.612948 2 9 0 -3.555104 -0.922804 1.741026 3 9 0 -6.939251 -0.986356 -1.489695 4 8 0 -0.783659 0.305892 -1.222778 5 7 0 -2.202665 2.004559 0.783883 6 7 0 1.568932 -1.037413 0.238792 7 7 0 -1.993804 2.742337 -0.326054 8 7 0 -3.828360 3.466529 0.764674 9 7 0 8.696014 0.782059 -1.730448 10 6 0 -1.506523 -0.179906 -0.117319 11 6 0 -0.867712 -1.538431 0.290357 12 6 0 -1.386798 0.833851 1.046044 13 6 0 -2.976338 -0.397638 -0.489749 14 6 0 -0.783186 -2.491328 -0.904654 15 6 0 0.498405 -1.350261 0.899363 16 6 0 -3.934559 -0.763542 0.453688 17 6 0 -3.420670 -0.238474 -1.802994 18 6 0 2.668659 -0.933048 1.066945 19 6 0 -5.270121 -0.967441 0.153965 20 6 0 -4.752575 -0.434106 -2.157531 21 6 0 -3.305260 2.438820 1.412629 22 6 0 2.415558 -1.174323 2.389871 23 6 0 -5.652256 -0.795309 -1.167871 24 6 0 3.973397 -0.574187 0.479873 25 6 0 -2.992462 3.607956 -0.292993 26 6 0 5.157658 -0.666726 1.223304 27 6 0 4.033512 -0.131327 -0.847752 28 6 0 6.374802 -0.316760 0.660780 29 6 0 5.246244 0.219645 -1.421589 30 6 0 6.420269 0.128632 -0.665916 31 6 0 7.680868 0.490572 -1.255547 32 1 0 -1.519940 -1.970038 1.056775 33 1 0 -0.342304 1.143743 1.130162 34 1 0 -1.717419 0.407355 1.992958 35 1 0 -0.124244 -2.073199 -1.666302 36 1 0 -1.773024 -2.650722 -1.338297 37 1 0 -0.383654 -3.455796 -0.584210 38 1 0 -1.025746 1.241039 -1.342341 39 1 0 -2.695433 0.037630 -2.559352 40 1 0 -5.980280 -1.247161 0.921830 41 1 0 -5.094461 -0.311559 -3.178031 42 1 0 -3.673186 1.985850 2.322798 43 1 0 3.094762 -1.143886 3.228898 44 1 0 -3.114146 4.364718 -1.054552 45 1 0 5.135049 -1.025954 2.246351 46 1 0 3.116485 -0.064029 -1.421007 47 1 0 7.289161 -0.391557 1.238388 48 1 0 5.289816 0.564561 -2.448542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444232 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531814 4.239663 6.295432 0.000000 5 N 4.975197 3.363728 6.045657 2.987597 0.000000 6 N 2.561260 5.340935 8.682134 3.078204 4.876030 7 N 5.885896 4.488178 6.301957 2.864407 1.349036 8 N 7.044508 4.504906 5.881157 4.817655 2.186460 9 N 9.345423 12.847085 15.736797 9.505192 11.251559 10 C 3.802662 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115367 6.351138 2.387084 3.818173 12 C 3.569635 2.875828 6.369683 2.406257 1.450836 13 C 4.989726 2.363710 4.129305 2.416636 2.826881 14 C 3.953371 4.140462 6.364303 2.815252 5.007902 15 C 1.744671 4.161977 7.820406 2.981613 4.308589 16 C 5.224520 1.351514 3.585325 3.725909 3.281900 17 C 6.219254 3.611988 3.610803 2.754417 3.634098 18 C 2.535089 6.260169 9.942393 4.323922 5.695565 19 C 6.535736 2.337101 2.342642 4.862627 4.317275 20 C 7.373154 4.107494 2.352134 4.144111 4.593587 21 C 5.819600 3.386854 5.775916 4.225307 1.341499 22 C 1.715363 6.011078 10.129107 5.047499 5.832021 23 C 7.479778 3.588312 1.340308 4.991883 4.852657 24 C 3.981170 7.641359 11.096619 5.128658 6.699708 25 C 7.008964 4.998158 6.173892 4.080066 2.086701 26 C 4.698799 8.731886 12.401521 6.498350 7.842398 27 C 4.972759 8.057003 11.024731 4.851488 6.790740 28 C 6.074041 10.006860 13.503218 7.428260 8.886879 29 C 6.290229 9.421840 12.245218 6.033796 7.970965 30 C 6.756127 10.315375 13.431254 7.227592 8.942931 31 C 8.189863 11.714271 14.696395 8.466605 10.204688 32 H 2.789595 2.388890 6.068037 3.304290 4.042030 33 H 3.266892 3.868572 7.410848 2.536359 2.078908 34 H 3.216451 2.282516 6.429528 3.350099 2.061162 35 H 4.400096 4.970322 6.903386 2.508309 5.191470 36 H 4.818927 3.955218 5.429819 3.119897 5.134188 37 H 3.892173 4.677699 7.063560 3.836413 5.915738 38 H 5.159663 4.537292 6.320802 0.973346 2.547338 39 H 6.418629 4.489401 4.494741 2.348036 3.910096 40 H 6.953092 2.580265 2.608275 5.832340 4.986290 41 H 8.325536 5.190410 2.590189 4.773601 5.424356 42 H 5.676789 2.968615 5.834063 4.872652 2.128624 43 H 2.451554 6.817871 11.089245 6.079591 6.629747 44 H 7.964977 5.997299 6.592023 4.683326 3.127458 45 H 4.424566 8.705444 12.639158 6.988546 8.072476 46 H 4.904313 7.432768 10.098179 3.922659 6.118329 47 H 6.775135 10.868898 14.499790 8.468423 9.800138 48 H 7.116329 9.899361 12.364255 6.201331 8.286099 6 7 8 9 10 6 N 0.000000 7 N 5.224811 0.000000 8 N 7.049312 2.253827 0.000000 9 N 7.614703 10.958432 13.049596 0.000000 10 C 3.212563 2.969935 4.411952 10.373974 0.000000 11 C 2.488154 4.469118 5.834384 10.046551 1.555593 12 C 3.590212 2.427638 3.601581 10.458236 1.547724 13 C 4.647533 3.294179 4.151061 11.797238 1.531818 14 C 2.992289 5.402928 6.896072 10.062417 2.546721 15 C 1.296247 4.945919 6.476149 8.869245 2.534386 16 C 5.514490 4.082367 4.242817 12.910876 2.561648 17 C 5.450075 3.619743 4.526166 12.159802 2.551252 18 C 1.380626 6.098152 7.852318 6.862653 4.404753 19 C 6.839937 4.972638 4.702311 14.200870 3.854669 20 C 6.787326 4.588564 4.960686 13.510219 3.842387 21 C 6.100806 2.198877 1.322750 12.516164 3.526176 22 C 2.315741 6.492991 7.947658 7.761997 4.759998 23 C 7.360901 5.158282 5.022409 14.445672 4.320819 24 C 2.460518 6.874323 8.790671 5.387768 5.526447 25 C 6.532118 1.322009 1.355502 12.110840 4.072686 26 C 3.739737 8.072523 9.901649 4.831521 6.815099 27 C 2.841782 6.697660 8.795085 4.832428 5.588191 28 C 4.877889 8.964679 10.882489 3.509046 7.920824 29 C 4.226073 7.744835 9.882836 3.508934 6.889168 30 C 5.070861 8.817232 10.873018 2.596000 7.951741 31 C 6.474840 9.976656 12.058189 1.158023 9.281878 32 H 3.328665 4.933887 5.913577 10.941132 2.140853 33 H 3.033942 2.720941 4.204938 9.487103 2.159551 34 H 3.995567 3.302476 3.914499 11.065431 2.200596 35 H 2.751196 5.336751 7.093568 9.271115 2.809734 36 H 4.032201 5.491673 6.787316 11.024452 2.768889 37 H 3.215353 6.409062 7.848826 10.085319 3.494321 38 H 3.797852 2.055206 4.152946 9.740325 1.936726 39 H 5.212498 3.577058 4.908158 11.445800 2.724767 40 H 7.582950 5.776271 5.184046 15.051442 4.715226 41 H 7.523453 5.203280 5.605522 13.909303 4.717900 42 H 6.400235 3.226300 2.155050 13.071918 3.916516 43 H 3.358605 7.323518 8.675134 7.725180 5.770464 44 H 7.265465 2.101903 2.150914 12.360104 4.910851 45 H 4.092385 8.463913 10.135110 5.635984 7.100226 46 H 2.469277 5.932087 8.091533 5.651794 4.804709 47 H 5.842717 9.921804 11.777457 3.488639 8.902067 48 H 4.861386 7.892958 10.093924 3.487858 7.223508 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060327 0.000000 15 C 1.507505 2.888919 3.861471 2.489776 0.000000 16 C 3.167440 3.064904 1.393609 3.842069 4.493777 17 C 3.548182 3.661084 1.395485 3.583111 4.888553 18 C 3.670899 4.423698 5.880132 4.269739 2.216338 19 C 4.441378 4.372717 2.449588 4.855460 5.829070 20 C 4.722695 4.816540 2.436770 4.643050 6.144651 21 C 4.797880 2.528004 3.431140 6.003084 5.393370 22 C 3.914127 4.505168 6.161816 4.777065 2.434757 23 C 5.056730 5.074417 2.789001 5.162713 6.512454 24 C 4.939840 5.570889 7.019270 5.312007 3.585224 25 C 5.598227 3.473735 4.010456 6.515849 6.179950 26 C 6.159168 6.716626 8.316781 6.568942 4.720254 27 C 5.224675 5.822181 7.024036 5.364086 4.127371 28 C 7.354162 7.855875 9.421999 7.643044 5.971356 29 C 6.588024 7.103782 8.298206 6.631035 5.513022 30 C 7.537123 8.023617 9.412981 7.668829 6.301246 31 C 8.921037 9.361503 10.721539 8.980816 7.721404 32 H 1.095026 2.807069 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189104 2.641991 34 H 2.721568 1.089888 2.897710 4.203726 3.032333 35 H 2.160379 4.171547 3.510872 1.090479 2.737329 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697349 4.010394 1.092020 2.722552 38 H 3.227403 2.449601 2.686445 3.765763 3.750082 39 H 3.734350 3.917317 2.133454 3.576359 4.908111 40 H 5.159645 5.044414 3.426063 5.647458 6.479544 41 H 5.603600 5.735986 3.423553 5.339169 6.998871 42 H 4.941868 2.860904 3.751937 6.230062 5.527927 43 H 4.948928 5.362898 7.158455 5.825833 3.494337 44 H 6.457740 4.456822 4.797711 7.243011 7.037705 45 H 6.334168 6.887242 8.583450 6.863065 4.839217 46 H 4.580006 5.212685 6.172603 4.622319 3.727312 47 H 8.291481 8.764182 10.409945 8.611878 6.866470 48 H 7.059695 7.540678 8.549386 6.971614 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401574 4.185864 6.868529 4.128865 4.805670 22 C 6.651430 7.246894 1.368359 8.006980 8.521086 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745734 1.475051 9.257618 9.116913 25 C 4.533771 4.154334 7.383660 5.130474 4.786728 26 C 9.125245 9.106568 2.508085 10.486777 10.473628 27 C 8.098370 7.515902 2.484279 9.394685 8.888336 28 C 10.321115 10.100870 3.778925 11.674094 11.479336 29 C 9.421808 8.687390 3.763701 10.699789 10.047158 30 C 10.453322 9.913213 4.266679 11.770250 11.286010 31 C 11.807304 11.138911 5.704639 13.108800 12.500365 32 H 2.765815 3.845695 4.315068 3.985490 4.810487 33 H 4.123063 4.471047 3.658272 5.449168 5.722676 34 H 2.942118 4.210393 4.678874 4.230089 5.210258 35 H 4.552808 3.775092 4.070736 5.569212 4.934509 36 H 3.383030 2.957975 5.335179 4.158121 3.802927 37 H 4.575411 4.589123 4.290359 5.533025 5.540164 38 H 3.962986 2.852511 4.917310 5.013086 4.166521 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334823 4.693990 7.093387 3.996995 5.205249 43 H 7.566889 8.281942 2.213607 8.913900 9.544533 44 H 5.408042 4.673703 8.124525 5.877131 5.189386 45 H 9.248799 9.498297 2.735454 10.613626 10.840183 46 H 7.329462 6.550628 2.673134 8.580900 7.912113 47 H 11.257265 11.134357 4.655281 12.619159 12.511494 48 H 9.760937 8.771212 4.633783 10.983276 10.096120 21 22 23 24 25 21 C 0.000000 22 C 6.836486 0.000000 23 C 4.756781 8.825576 0.000000 24 C 7.932659 2.536754 9.768169 0.000000 25 C 2.091380 7.701598 5.218109 8.161545 0.000000 26 C 9.016720 3.022854 11.071968 1.401331 9.327192 27 C 8.097688 3.766672 9.713776 1.400830 7.978364 28 C 10.092675 4.404632 12.174690 2.421930 10.200917 29 C 9.278241 4.948046 10.948598 2.421955 8.979457 30 C 10.209957 5.203195 12.118229 2.791768 10.042124 31 C 11.472133 6.616981 13.395274 4.229744 11.160849 32 H 4.769908 4.230655 4.837879 5.697189 5.924881 33 H 3.245938 3.816555 6.102169 4.690355 3.888580 34 H 2.642890 4.443055 5.188466 5.969777 4.134629 35 H 6.321155 4.869405 5.695643 4.862485 6.510620 36 H 5.984879 5.798552 4.303492 6.374880 6.461481 37 H 6.875291 4.678232 5.931021 5.331026 7.535733 38 H 3.771037 5.621917 5.057840 5.622005 3.251368 39 H 4.681264 7.217053 3.372359 7.354216 4.239320 40 H 4.580728 8.523528 2.163012 9.986185 5.828809 41 H 5.642693 9.388624 2.141469 9.781373 5.301362 42 H 1.081183 6.860320 4.882247 8.271662 3.152297 43 H 7.556116 1.079913 9.796091 2.941716 8.487521 44 H 3.135697 8.551178 5.751585 8.773853 1.080495 45 H 9.161799 2.727315 11.317069 2.161938 9.694215 46 H 7.452016 4.030737 8.802821 2.146602 7.216309 47 H 10.967367 5.068594 13.169410 3.406316 11.137908 48 H 9.607123 5.890273 11.100374 3.406658 9.083213 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805635 6.152146 8.075709 7.531152 8.391602 33 H 5.791033 4.968472 6.890058 6.212670 7.070272 34 H 7.000908 6.436849 8.233048 7.758027 8.565586 35 H 6.182757 4.661311 7.123060 5.844584 6.977068 36 H 7.650647 6.348531 8.708086 7.583935 8.677958 37 H 6.461591 5.534699 7.555149 6.775384 7.690785 38 H 6.961077 5.265368 7.823512 6.355108 7.558978 39 H 8.745035 6.945273 9.631407 8.024829 9.310715 40 H 11.157125 10.229982 12.392814 11.561919 12.577255 41 H 11.162608 9.422450 12.094647 10.502259 11.793790 42 H 9.285949 8.598140 10.441570 9.833420 10.689223 43 H 2.916441 4.304137 4.247120 5.302369 5.277108 44 H 9.946195 8.446668 10.719082 9.338762 10.440331 45 H 1.084519 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395805 3.329841 0.000000 34 H 9.944220 2.562700 1.782590 0.000000 35 H 8.225656 3.061660 4.268077 4.699100 0.000000 36 H 9.962462 2.502750 4.747443 4.522410 1.777525 37 H 9.003390 2.488263 4.908822 4.831630 1.774765 38 H 8.739329 4.038688 2.567067 3.506802 3.449903 39 H 10.467697 4.299871 4.513670 4.670839 3.444438 40 H 13.942297 4.520552 6.127527 4.696458 6.455534 41 H 12.944048 5.784577 6.577341 6.217746 5.485595 42 H 11.998123 4.678497 3.636798 2.534850 6.706996 43 H 6.619219 5.166828 4.631562 5.204900 5.931999 44 H 11.470908 6.865008 4.778155 5.186414 7.124642 45 H 4.587411 6.826072 5.996237 7.005348 6.638203 46 H 4.600930 5.591843 4.464348 5.936665 3.820898 47 H 2.674192 8.951247 7.785122 9.073374 8.137795 48 H 2.673171 8.067479 6.698012 8.297770 6.073033 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962858 4.800760 0.000000 39 H 3.093388 4.631364 2.391059 0.000000 40 H 4.977867 6.202293 5.988740 4.955757 0.000000 41 H 4.459624 6.229432 4.725966 2.502005 4.297544 42 H 6.205807 6.991654 4.582240 5.346676 4.211622 43 H 6.842892 5.655448 6.600203 8.272012 9.364273 44 H 7.148113 8.296821 3.768501 4.600373 6.604090 45 H 7.950538 6.661253 7.481535 9.248916 11.196152 46 H 5.532189 4.945228 4.343670 5.923222 9.467830 47 H 9.688463 8.460704 8.857946 10.691078 13.300764 48 H 7.839286 7.199116 6.447296 8.003383 11.901966 41 42 43 44 45 41 H 0.000000 42 H 6.128395 0.000000 43 H 10.430957 7.511418 0.000000 44 H 5.504396 4.168697 9.340407 0.000000 45 H 11.600739 9.309233 2.267614 10.392522 0.000000 46 H 8.400478 8.019832 4.773696 7.653028 4.295278 47 H 13.147822 11.269475 4.703308 11.666555 2.461432 48 H 10.446671 10.252861 6.322213 9.327967 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554392256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2420 926. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3373 2812. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000677 -0.000003005 -0.000001907 2 9 0.000000448 -0.000002407 -0.000000175 3 9 -0.000000253 0.000001282 0.000000519 4 8 -0.000000326 0.000001363 0.000000639 5 7 0.000000175 -0.000001189 0.000003016 6 7 0.000000248 -0.000000156 -0.000001510 7 7 -0.000000330 0.000000176 0.000003895 8 7 -0.000000149 -0.000001233 0.000005090 9 7 -0.000000413 0.000002780 -0.000000976 10 6 0.000000039 -0.000000017 0.000000272 11 6 0.000000140 -0.000000464 -0.000001612 12 6 0.000000142 -0.000001349 0.000001470 13 6 -0.000000110 0.000000359 0.000000257 14 6 -0.000000034 0.000001000 -0.000002785 15 6 0.000000280 -0.000001198 -0.000001663 16 6 0.000000117 -0.000000899 0.000000125 17 6 -0.000000414 0.000001929 0.000000592 18 6 0.000000269 -0.000001049 -0.000001596 19 6 0.000000132 -0.000000597 0.000000144 20 6 -0.000000468 0.000002251 0.000000700 21 6 0.000000154 -0.000001986 0.000003887 22 6 0.000000710 -0.000002896 -0.000001977 23 6 -0.000000218 0.000000989 0.000000422 24 6 0.000000109 -0.000000307 -0.000001536 25 6 -0.000000350 0.000000183 0.000005393 26 6 0.000000340 -0.000001115 -0.000001918 27 6 -0.000000188 0.000001311 -0.000001008 28 6 0.000000175 -0.000000337 -0.000001758 29 6 -0.000000349 0.000002085 -0.000000803 30 6 -0.000000093 0.000001305 -0.000001249 31 6 -0.000000462 0.000002047 -0.000001018 32 1 0.000000401 -0.000001433 -0.000001962 33 1 0.000000190 -0.000001429 0.000001592 34 1 0.000000424 -0.000002613 0.000001009 35 1 -0.000000220 0.000002024 -0.000002409 36 1 -0.000000107 0.000001479 -0.000002719 37 1 0.000000131 0.000000681 -0.000004040 38 1 -0.000000413 0.000001566 0.000001870 39 1 -0.000000582 0.000002903 0.000000784 40 1 0.000000310 -0.000001601 -0.000000026 41 1 -0.000000721 0.000003484 0.000000909 42 1 0.000000360 -0.000003161 0.000003428 43 1 0.000000824 -0.000003750 -0.000002032 44 1 -0.000000571 0.000001019 0.000006186 45 1 0.000000594 -0.000002378 -0.000002331 46 1 -0.000000310 0.000001953 -0.000000684 47 1 0.000000305 -0.000000982 -0.000002065 48 1 -0.000000616 0.000003381 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000028 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= -6.73D-11 DEPred=-5.57D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00271 0.00320 0.00459 0.00551 Eigenvalues --- 0.00789 0.00966 0.01278 0.01479 0.01501 Eigenvalues --- 0.01580 0.01814 0.01918 0.02088 0.02101 Eigenvalues --- 0.02148 0.02153 0.02185 0.02187 0.02193 Eigenvalues --- 0.02199 0.02208 0.02215 0.02230 0.02239 Eigenvalues --- 0.02264 0.02274 0.02282 0.02308 0.02483 Eigenvalues --- 0.02498 0.02512 0.02765 0.02825 0.04055 Eigenvalues --- 0.04887 0.05154 0.05373 0.05640 0.05696 Eigenvalues --- 0.05723 0.05828 0.06696 0.07037 0.07100 Eigenvalues --- 0.07783 0.08441 0.08708 0.09239 0.12497 Eigenvalues --- 0.14388 0.15006 0.15925 0.15960 0.15980 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16032 0.16051 0.16092 0.16292 0.17298 Eigenvalues --- 0.17560 0.19417 0.20472 0.20996 0.22084 Eigenvalues --- 0.22486 0.22749 0.23329 0.23869 0.24087 Eigenvalues --- 0.24295 0.24591 0.24902 0.25000 0.25001 Eigenvalues --- 0.25406 0.25716 0.25977 0.27018 0.27698 Eigenvalues --- 0.28312 0.29108 0.29878 0.30934 0.31565 Eigenvalues --- 0.32708 0.33884 0.33973 0.34181 0.34560 Eigenvalues --- 0.34568 0.34618 0.34860 0.34941 0.35200 Eigenvalues --- 0.35477 0.35502 0.35554 0.35584 0.35639 Eigenvalues --- 0.35676 0.35740 0.35912 0.36116 0.36373 Eigenvalues --- 0.37371 0.39795 0.40931 0.41986 0.42507 Eigenvalues --- 0.42943 0.43483 0.44265 0.45927 0.46041 Eigenvalues --- 0.46717 0.46827 0.47281 0.47526 0.47671 Eigenvalues --- 0.48061 0.49454 0.49494 0.50305 0.52568 Eigenvalues --- 0.52946 0.53288 0.54882 0.56684 0.60463 Eigenvalues --- 0.64773 0.65756 1.29772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.27768655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23256616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 0.00000 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-3.13342 D102 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.253866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551647 2.612945 2 9 0 -3.555106 -0.922805 1.741024 3 9 0 -6.939250 -0.986350 -1.489699 4 8 0 -0.783659 0.305899 -1.222776 5 7 0 -2.202668 2.004557 0.783893 6 7 0 1.568933 -1.037413 0.238790 7 7 0 -1.993807 2.742341 -0.326040 8 7 0 -3.828366 3.466522 0.764689 9 7 0 8.696018 0.782049 -1.730451 10 6 0 -1.506523 -0.179904 -0.117319 11 6 0 -0.867711 -1.538430 0.290352 12 6 0 -1.386799 0.833848 1.046048 13 6 0 -2.976338 -0.397636 -0.489750 14 6 0 -0.783183 -2.491322 -0.904663 15 6 0 0.498405 -1.350261 0.899359 16 6 0 -3.934560 -0.763541 0.453686 17 6 0 -3.420669 -0.238470 -1.802995 18 6 0 2.668659 -0.933047 1.066943 19 6 0 -5.270122 -0.967439 0.153962 20 6 0 -4.752574 -0.434101 -2.157533 21 6 0 -3.305264 2.438810 1.412640 22 6 0 2.415556 -1.174323 2.389868 23 6 0 -5.652255 -0.795305 -1.167875 24 6 0 3.973398 -0.574187 0.479871 25 6 0 -2.992467 3.607957 -0.292976 26 6 0 5.157655 -0.666692 1.223314 27 6 0 4.033518 -0.131364 -0.847765 28 6 0 6.374799 -0.316730 0.660790 29 6 0 5.246252 0.219605 -1.421603 30 6 0 6.420271 0.128626 -0.665918 31 6 0 7.680871 0.490564 -1.255550 32 1 0 -1.519939 -1.970041 1.056768 33 1 0 -0.342305 1.143741 1.130167 34 1 0 -1.717418 0.407348 1.992961 35 1 0 -0.124242 -2.073189 -1.666310 36 1 0 -1.773021 -2.650717 -1.338307 37 1 0 -0.383649 -3.455790 -0.584223 38 1 0 -1.025748 1.241046 -1.342336 39 1 0 -2.695432 0.037636 -2.559352 40 1 0 -5.980281 -1.247160 0.921826 41 1 0 -5.094459 -0.311552 -3.178033 42 1 0 -3.673191 1.985835 2.322805 43 1 0 3.094760 -1.143890 3.228896 44 1 0 -3.114151 4.364723 -1.054531 45 1 0 5.135042 -1.025890 2.246372 46 1 0 3.116495 -0.064091 -1.421028 47 1 0 7.289154 -0.391501 1.238407 48 1 0 5.289827 0.564494 -2.448565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444231 0.000000 3 F 8.739893 4.679107 0.000000 4 O 4.531811 4.239663 6.295431 0.000000 5 N 4.975189 3.363723 6.045656 2.987598 0.000000 6 N 2.561260 5.340938 8.682135 3.078206 4.876032 7 N 5.885890 4.488173 6.301957 2.864410 1.349036 8 N 7.044500 4.504896 5.881151 4.817655 2.186460 9 N 9.345423 12.847089 15.736798 9.505195 11.251568 10 C 3.802659 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351138 2.387083 3.818173 12 C 3.569628 2.875826 6.369683 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826881 14 C 3.953374 4.140467 6.364305 2.815251 5.007902 15 C 1.744671 4.161979 7.820406 2.981613 4.308588 16 C 5.224519 1.351514 3.585325 3.725909 3.281898 17 C 6.219251 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260171 9.942393 4.323922 5.695565 19 C 6.535735 2.337101 2.342641 4.862627 4.317273 20 C 7.373151 4.107494 2.352134 4.144111 4.593589 21 C 5.819592 3.386844 5.775911 4.225307 1.341499 22 C 1.715363 6.011079 10.129106 5.047498 5.832018 23 C 7.479776 3.588312 1.340308 4.991882 4.852656 24 C 3.981170 7.641361 11.096620 5.128660 6.699711 25 C 7.008957 4.998152 6.173890 4.080067 2.086701 26 C 4.698799 8.731885 12.401521 6.498346 7.842385 27 C 4.972760 8.057011 11.024733 4.851498 6.790764 28 C 6.074041 10.006859 13.503218 7.428257 8.886870 29 C 6.290230 9.421847 12.245220 6.033805 7.970988 30 C 6.756128 10.315378 13.431255 7.227595 8.942938 31 C 8.189864 11.714275 14.696396 8.466608 10.204697 32 H 2.789596 2.388894 6.068038 3.304289 4.042030 33 H 3.266885 3.868572 7.410848 2.536359 2.078908 34 H 3.216442 2.282515 6.429529 3.350099 2.061162 35 H 4.400099 4.970325 6.903386 2.508308 5.191469 36 H 4.818929 3.955223 5.429822 3.119897 5.134189 37 H 3.892178 4.677705 7.063563 3.836412 5.915738 38 H 5.159660 4.537291 6.320800 0.973346 2.547339 39 H 6.418626 4.489401 4.494741 2.348036 3.910100 40 H 6.953092 2.580265 2.608275 5.832339 4.986286 41 H 8.325534 5.190410 2.590189 4.773601 5.424359 42 H 5.676780 2.968602 5.834057 4.872651 2.128624 43 H 2.451553 6.817871 11.089244 6.079590 6.629744 44 H 7.964970 5.997293 6.592021 4.683328 3.127458 45 H 4.424566 8.705439 12.639158 6.988539 8.072449 46 H 4.904315 7.432780 10.098183 3.922678 6.118371 47 H 6.775134 10.868895 14.499790 8.468418 9.800120 48 H 7.116330 9.899371 12.364258 6.201344 8.286136 6 7 8 9 10 6 N 0.000000 7 N 5.224814 0.000000 8 N 7.049315 2.253827 0.000000 9 N 7.614702 10.958442 13.049610 0.000000 10 C 3.212564 2.969936 4.411951 10.373977 0.000000 11 C 2.488154 4.469119 5.834382 10.046550 1.555593 12 C 3.590214 2.427638 3.601581 10.458241 1.547724 13 C 4.647534 3.294180 4.151058 11.797240 1.531818 14 C 2.992288 5.402929 6.896070 10.062412 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534386 16 C 5.514491 4.082365 4.242810 12.910879 2.561648 17 C 5.450075 3.619747 4.526166 12.159803 2.551252 18 C 1.380626 6.098153 7.852319 6.862654 4.404753 19 C 6.839938 4.972636 4.702303 14.200872 3.854669 20 C 6.787326 4.588567 4.960685 13.510220 3.842386 21 C 6.100807 2.198877 1.322750 12.516175 3.526174 22 C 2.315741 6.492988 7.947655 7.761998 4.759997 23 C 7.360902 5.158282 5.022404 14.445673 4.320819 24 C 2.460518 6.874327 8.790675 5.387768 5.526448 25 C 6.532121 1.322009 1.355502 12.110853 4.072686 26 C 3.739739 8.072509 9.901635 4.831521 6.815096 27 C 2.841779 6.697688 8.795113 4.832428 5.588199 28 C 4.877891 8.964669 10.882480 3.509046 7.920822 29 C 4.226070 7.744862 9.882865 3.508934 6.889175 30 C 5.070861 8.817240 10.873029 2.596000 7.951744 31 C 6.474840 9.976666 12.058202 1.158023 9.281881 32 H 3.328665 4.933888 5.913574 10.941131 2.140853 33 H 3.033944 2.720940 4.204938 9.487109 2.159551 34 H 3.995567 3.302476 3.914499 11.065435 2.200596 35 H 2.751196 5.336752 7.093567 9.271110 2.809734 36 H 4.032200 5.491676 6.787315 11.024447 2.768890 37 H 3.215350 6.409063 7.848824 10.085310 3.494321 38 H 3.797855 2.055208 4.152947 9.740331 1.936726 39 H 5.212498 3.577065 4.908161 11.445801 2.724766 40 H 7.582952 5.776267 5.184036 15.051445 4.715227 41 H 7.523453 5.203285 5.605523 13.909303 4.717900 42 H 6.400235 3.226300 2.155050 13.071928 3.916513 43 H 3.358605 7.323515 8.675131 7.725182 5.770463 44 H 7.265468 2.101903 2.150913 12.360118 4.910852 45 H 4.092390 8.463885 10.135080 5.635984 7.100219 46 H 2.469271 5.932136 8.091581 5.651793 4.804724 47 H 5.842719 9.921785 11.777436 3.488639 8.902062 48 H 4.861382 7.893000 10.093970 3.487858 7.223518 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888918 3.861471 2.489776 0.000000 16 C 3.167442 3.064903 1.393609 3.842072 4.493778 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423697 5.880132 4.269739 2.216338 19 C 4.441379 4.372717 2.449588 4.855463 5.829071 20 C 4.722694 4.816541 2.436769 4.643049 6.144650 21 C 4.797878 2.528004 3.431137 6.003082 5.393368 22 C 3.914127 4.505165 6.161815 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162714 6.512454 24 C 4.939840 5.570891 7.019271 5.312005 3.585224 25 C 5.598228 3.473735 4.010456 6.515850 6.179950 26 C 6.159170 6.716615 8.316779 6.568951 4.720256 27 C 5.224672 5.822199 7.024042 5.364071 4.127370 28 C 7.354164 7.855867 9.421998 7.643049 5.971357 29 C 6.588021 7.103798 8.298212 6.631021 5.513020 30 C 7.537123 8.023622 9.412983 7.668825 6.301246 31 C 8.921036 9.361508 10.721541 8.980811 7.721404 32 H 1.095026 2.807069 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189104 2.641991 34 H 2.721568 1.089888 2.897711 4.203726 3.032330 35 H 2.160379 4.171547 3.510872 1.090479 2.737330 36 H 2.170091 4.239872 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722552 38 H 3.227403 2.449601 2.686444 3.765762 3.750082 39 H 3.734348 3.917319 2.133454 3.576356 4.908109 40 H 5.159648 5.044413 3.426063 5.647462 6.479545 41 H 5.603598 5.735987 3.423553 5.339167 6.998870 42 H 4.941864 2.860904 3.751933 6.230059 5.527925 43 H 4.948928 5.362895 7.158454 5.825833 3.494337 44 H 6.457741 4.456822 4.797711 7.243013 7.037706 45 H 6.334174 6.887220 8.583446 6.863082 4.839221 46 H 4.580000 5.212717 6.172613 4.622291 3.727308 47 H 8.291484 8.764168 10.409942 8.611889 6.866472 48 H 7.059691 7.540703 8.549394 6.971592 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767488 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401567 4.185864 6.868529 4.128858 4.805669 22 C 6.651430 7.246893 1.368359 8.006980 8.521085 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745734 1.475051 9.257619 9.116913 25 C 4.533767 4.154337 7.383661 5.130469 4.786730 26 C 9.125243 9.106566 2.508086 10.486776 10.473627 27 C 8.098376 7.515906 2.484279 9.394690 8.888339 28 C 10.321114 10.100868 3.778925 11.674094 11.479336 29 C 9.421814 8.687393 3.763701 10.699793 10.047161 30 C 10.453325 9.913214 4.266679 11.770253 11.286011 31 C 11.807307 11.138912 5.704639 13.108802 12.500365 32 H 2.765817 3.845693 4.315068 3.985491 4.810486 33 H 4.123063 4.471048 3.658272 5.449168 5.722677 34 H 2.942119 4.210395 4.678872 4.230089 5.210260 35 H 4.552810 3.775090 4.070736 5.569214 4.934508 36 H 3.383034 2.957974 5.335179 4.158125 3.802927 37 H 4.575415 4.589122 4.290357 5.533030 5.540164 38 H 3.962985 2.852511 4.917312 5.013084 4.166520 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655859 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334815 4.693988 7.093386 3.996986 5.205246 43 H 7.566888 8.281940 2.213608 8.913900 9.544531 44 H 5.408039 4.673707 8.124526 5.877126 5.189389 45 H 9.248796 9.498294 2.735455 10.613624 10.840182 46 H 7.329472 6.550635 2.673134 8.580907 7.912117 47 H 11.257262 11.134354 4.655281 12.619157 12.511492 48 H 9.760945 8.771217 4.633783 10.983282 10.096124 21 22 23 24 25 21 C 0.000000 22 C 6.836483 0.000000 23 C 4.756776 8.825575 0.000000 24 C 7.932662 2.536754 9.768170 0.000000 25 C 2.091380 7.701595 5.218107 8.161549 0.000000 26 C 9.016706 3.022853 11.071968 1.401331 9.327177 27 C 8.097713 3.766674 9.713779 1.400830 7.978394 28 C 10.092666 4.404631 12.174690 2.421930 10.200906 29 C 9.278266 4.948048 10.948601 2.421955 8.979488 30 C 10.209965 5.203196 12.118230 2.791768 10.042134 31 C 11.472143 6.616982 13.395275 4.229745 11.160861 32 H 4.769906 4.230655 4.837880 5.697189 5.924880 33 H 3.245939 3.816552 6.102169 4.690357 3.888579 34 H 2.642890 4.443051 5.188468 5.969777 4.134629 35 H 6.321153 4.869407 5.695643 4.862484 6.510620 36 H 5.984878 5.798553 4.303494 6.374878 6.461483 37 H 6.875290 4.678233 5.931023 5.331021 7.535733 38 H 3.771038 5.621916 5.057838 5.622008 3.251370 39 H 4.681266 7.217051 3.372359 7.354216 4.239326 40 H 4.580719 8.523528 2.163012 9.986187 5.828803 41 H 5.642693 9.388623 2.141469 9.781373 5.301366 42 H 1.081183 6.860317 4.882241 8.271665 3.152297 43 H 7.556113 1.079913 9.796090 2.941718 8.487518 44 H 3.135697 8.551175 5.751583 8.773858 1.080495 45 H 9.161770 2.727311 11.317068 2.161938 9.694185 46 H 7.452059 4.030740 8.802826 2.146602 7.216360 47 H 10.967348 5.068592 13.169408 3.406316 11.137886 48 H 9.607162 5.890276 11.100378 3.406658 9.083261 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805638 6.152143 8.075711 7.531149 8.391602 33 H 5.791019 4.968495 6.890049 6.212690 7.070277 34 H 7.000896 6.436863 8.233040 7.758040 8.565589 35 H 6.182766 4.661295 7.123066 5.844569 6.977065 36 H 7.650655 6.348517 8.708091 7.583922 8.677954 37 H 6.461602 5.534676 7.555156 6.775361 7.690777 38 H 6.961070 5.265386 7.823508 6.355124 7.558983 39 H 8.745033 6.945276 9.631405 8.024832 9.310715 40 H 11.157125 10.229986 12.392814 11.561924 12.577257 41 H 11.162608 9.422451 12.094646 10.502260 11.793790 42 H 9.285937 8.598163 10.441561 9.833444 10.689232 43 H 2.916438 4.304142 4.247118 5.302374 5.277110 44 H 9.946180 8.446700 10.719072 9.338794 10.440343 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395811 3.329842 0.000000 34 H 9.944224 2.562700 1.782590 0.000000 35 H 8.225651 3.061660 4.268076 4.699099 0.000000 36 H 9.962458 2.502749 4.747444 4.522410 1.777525 37 H 9.003381 2.488263 4.908822 4.831630 1.774765 38 H 8.739335 4.038688 2.567067 3.506803 3.449902 39 H 10.467698 4.299869 4.513671 4.670840 3.444433 40 H 13.942299 4.520555 6.127527 4.696458 6.455537 41 H 12.944048 5.784576 6.577342 6.217748 5.485593 42 H 11.998132 4.678493 3.636799 2.534850 6.706993 43 H 6.619222 5.166828 4.631559 5.204896 5.932000 44 H 11.470921 6.865008 4.778154 5.186414 7.124643 45 H 4.587410 6.826078 5.996211 7.005326 6.638221 46 H 4.600930 5.591837 4.464387 5.936691 3.820866 47 H 2.674192 8.951251 7.785104 9.073359 8.137807 48 H 2.673171 8.067474 6.698042 8.297791 6.073009 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962859 4.800760 0.000000 39 H 3.093385 4.631360 2.391060 0.000000 40 H 4.977872 6.202299 5.988738 4.955757 0.000000 41 H 4.459623 6.229431 4.725965 2.502005 4.297544 42 H 6.205804 6.991651 4.582240 5.346676 4.211610 43 H 6.842892 5.655448 6.600203 8.272010 9.364273 44 H 7.148116 8.296822 3.768504 4.600380 6.604083 45 H 7.950554 6.661278 7.481521 9.248913 11.196150 46 H 5.532164 4.945187 4.343703 5.923227 9.467837 47 H 9.688474 8.460718 8.857937 10.691075 13.300762 48 H 7.839265 7.199083 6.447322 8.003388 11.901973 41 42 43 44 45 41 H 0.000000 42 H 6.128393 0.000000 43 H 10.430956 7.511414 0.000000 44 H 5.504401 4.168696 9.340404 0.000000 45 H 11.600738 9.309205 2.267603 10.392491 0.000000 46 H 8.400480 8.019870 4.773703 7.653082 4.295278 47 H 13.147821 11.269457 4.703304 11.666533 2.461431 48 H 10.446673 10.252896 6.322219 9.328019 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554962792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3131 2891. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000710 -0.000003292 -0.000002024 2 9 0.000000485 -0.000002429 -0.000000209 3 9 -0.000000250 0.000001279 0.000000521 4 8 -0.000000348 0.000001446 0.000000640 5 7 0.000000040 -0.000001052 0.000002891 6 7 0.000000225 -0.000000278 -0.000001559 7 7 -0.000000324 0.000000310 0.000003884 8 7 -0.000000083 -0.000001115 0.000005320 9 7 -0.000000377 0.000002786 -0.000000989 10 6 0.000000082 0.000000010 0.000000290 11 6 0.000000208 -0.000000438 -0.000001567 12 6 0.000000138 -0.000001444 0.000001447 13 6 -0.000000014 0.000000376 0.000000321 14 6 -0.000000026 0.000001017 -0.000002772 15 6 0.000000158 -0.000000999 -0.000001555 16 6 0.000000142 -0.000000914 0.000000232 17 6 -0.000000482 0.000001941 0.000000477 18 6 0.000000437 -0.000001156 -0.000001658 19 6 0.000000019 -0.000000604 0.000000069 20 6 -0.000000504 0.000002246 0.000000712 21 6 0.000000071 -0.000002094 0.000004004 22 6 0.000000637 -0.000002633 -0.000001920 23 6 -0.000000179 0.000000994 0.000000412 24 6 0.000000143 -0.000000334 -0.000001495 25 6 -0.000000207 -0.000000110 0.000005151 26 6 0.000000250 -0.000001167 -0.000001936 27 6 -0.000000184 0.000001339 -0.000000918 28 6 0.000000186 -0.000000349 -0.000001840 29 6 -0.000000262 0.000002149 -0.000000791 30 6 0.000000010 0.000001340 -0.000001333 31 6 -0.000000662 0.000002003 -0.000000928 32 1 0.000000383 -0.000001455 -0.000001954 33 1 0.000000145 -0.000001416 0.000001574 34 1 0.000000424 -0.000002596 0.000001027 35 1 -0.000000231 0.000002012 -0.000002404 36 1 -0.000000121 0.000001488 -0.000002725 37 1 0.000000124 0.000000670 -0.000004035 38 1 -0.000000388 0.000001548 0.000001881 39 1 -0.000000579 0.000002904 0.000000793 40 1 0.000000325 -0.000001602 -0.000000016 41 1 -0.000000701 0.000003479 0.000000928 42 1 0.000000378 -0.000003132 0.000003414 43 1 0.000000842 -0.000003722 -0.000002008 44 1 -0.000000594 0.000001046 0.000006177 45 1 0.000000606 -0.000002415 -0.000002358 46 1 -0.000000328 0.000001983 -0.000000706 47 1 0.000000313 -0.000001017 -0.000002057 48 1 -0.000000634 0.000003398 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001696 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 0.000000052 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= -3.64D-12 DEPred=-4.25D-12 R= 8.55D-01 Trust test= 8.55D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00254 0.00362 0.00508 0.00547 Eigenvalues --- 0.00800 0.00964 0.01264 0.01476 0.01500 Eigenvalues --- 0.01584 0.01816 0.01917 0.02089 0.02101 Eigenvalues --- 0.02148 0.02154 0.02185 0.02188 0.02193 Eigenvalues --- 0.02198 0.02208 0.02215 0.02230 0.02239 Eigenvalues --- 0.02265 0.02274 0.02282 0.02308 0.02481 Eigenvalues --- 0.02487 0.02510 0.02763 0.02819 0.04054 Eigenvalues --- 0.04884 0.05130 0.05368 0.05639 0.05684 Eigenvalues --- 0.05721 0.05842 0.06663 0.06939 0.07052 Eigenvalues --- 0.07783 0.08455 0.08671 0.09234 0.12467 Eigenvalues --- 0.14308 0.14913 0.15867 0.15952 0.15980 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16030 0.16044 0.16096 0.16290 0.17285 Eigenvalues --- 0.17576 0.19519 0.20519 0.20683 0.22087 Eigenvalues --- 0.22474 0.22745 0.23317 0.23879 0.24082 Eigenvalues --- 0.24286 0.24508 0.24902 0.24995 0.25002 Eigenvalues --- 0.25397 0.25732 0.25979 0.27030 0.27698 Eigenvalues --- 0.28224 0.29066 0.29812 0.30930 0.31556 Eigenvalues --- 0.32669 0.33849 0.33961 0.34179 0.34556 Eigenvalues --- 0.34568 0.34618 0.34852 0.34945 0.35194 Eigenvalues --- 0.35477 0.35502 0.35546 0.35595 0.35638 Eigenvalues --- 0.35670 0.35744 0.35910 0.36116 0.36362 Eigenvalues --- 0.37403 0.39784 0.40942 0.41988 0.42487 Eigenvalues --- 0.42890 0.43395 0.44270 0.45930 0.46083 Eigenvalues --- 0.46702 0.46810 0.47291 0.47514 0.47678 Eigenvalues --- 0.48062 0.49469 0.49484 0.50301 0.52495 Eigenvalues --- 0.52920 0.53232 0.54873 0.56663 0.60451 Eigenvalues --- 0.64413 0.65763 1.29698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.78246480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60052138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26362 0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95334 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07628 A47 2.20346 -0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21844 A57 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 -0.00000 0.00000 0.00000 0.00000 2.07703 A72 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 -0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D3 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12655 -0.00000 0.00000 -0.00001 -0.00001 3.12654 D5 -2.89925 -0.00000 0.00000 -0.00000 -0.00000 -2.89925 D6 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82039 D7 1.30180 0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02892 -0.00000 0.00000 -0.00001 -0.00001 3.02891 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 0.00000 0.00000 -0.00000 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-0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.761197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757145 -1.551653 2.612952 2 9 0 -3.555099 -0.922778 1.741039 3 9 0 -6.939257 -0.986356 -1.489670 4 8 0 -0.783661 0.305876 -1.222789 5 7 0 -2.202653 2.004564 0.783864 6 7 0 1.568930 -1.037416 0.238795 7 7 0 -1.993794 2.742333 -0.326080 8 7 0 -3.828357 3.466525 0.764638 9 7 0 8.696009 0.782085 -1.730433 10 6 0 -1.506522 -0.179910 -0.117323 11 6 0 -0.867713 -1.538434 0.290360 12 6 0 -1.386787 0.833857 1.046031 13 6 0 -2.976339 -0.397641 -0.489745 14 6 0 -0.783186 -2.491336 -0.904647 15 6 0 0.498403 -1.350264 0.899367 16 6 0 -3.934558 -0.763531 0.453700 17 6 0 -3.420674 -0.238492 -1.802991 18 6 0 2.668658 -0.933052 1.066947 19 6 0 -5.270122 -0.967428 0.153984 20 6 0 -4.752582 -0.434123 -2.157520 21 6 0 -3.305253 2.438823 1.412603 22 6 0 2.415557 -1.174327 2.389873 23 6 0 -5.652260 -0.795311 -1.167853 24 6 0 3.973395 -0.574187 0.479877 25 6 0 -2.992457 3.607947 -0.293029 26 6 0 5.157664 -0.666793 1.223286 27 6 0 4.033500 -0.131255 -0.847724 28 6 0 6.374808 -0.316821 0.660765 29 6 0 5.246232 0.219725 -1.421558 30 6 0 6.420265 0.128646 -0.665905 31 6 0 7.680863 0.490593 -1.255534 32 1 0 -1.519942 -1.970037 1.056779 33 1 0 -0.342292 1.143747 1.130137 34 1 0 -1.717402 0.407371 1.992952 35 1 0 -0.124243 -2.073211 -1.666296 36 1 0 -1.773024 -2.650731 -1.338291 37 1 0 -0.383656 -3.455803 -0.584198 38 1 0 -1.025746 1.241023 -1.342359 39 1 0 -2.695440 0.037600 -2.559355 40 1 0 -5.980279 -1.247136 0.921854 41 1 0 -5.094471 -0.311587 -3.178020 42 1 0 -3.673177 1.985861 2.322775 43 1 0 3.094763 -1.143887 3.228900 44 1 0 -3.114144 4.364701 -1.054595 45 1 0 5.135061 -1.026083 2.246313 46 1 0 3.116466 -0.063906 -1.420962 47 1 0 7.289173 -0.391671 1.238356 48 1 0 5.289797 0.564699 -2.448492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531822 4.239662 6.295431 0.000000 5 N 4.975204 3.363722 6.045658 2.987597 0.000000 6 N 2.561260 5.340932 8.682134 3.078205 4.876021 7 N 5.885906 4.488172 6.301958 2.864408 1.349036 8 N 7.044516 4.504887 5.881135 4.817648 2.186461 9 N 9.345420 12.847074 15.736801 9.505189 11.251532 10 C 3.802666 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115372 6.351137 2.387083 3.818173 12 C 3.569642 2.875826 6.369684 2.406256 1.450836 13 C 4.989726 2.363710 4.129305 2.416635 2.826882 14 C 3.953369 4.140474 6.364309 2.815247 5.007902 15 C 1.744671 4.161975 7.820404 2.981616 4.308587 16 C 5.224518 1.351514 3.585325 3.725909 3.281898 17 C 6.219253 3.611988 3.610803 2.754417 3.634101 18 C 2.535089 6.260164 9.942392 4.323926 5.695559 19 C 6.535732 2.337101 2.342641 4.862627 4.317273 20 C 7.373152 4.107494 2.352134 4.144111 4.593590 21 C 5.819606 3.386835 5.775901 4.225302 1.341499 22 C 1.715363 6.011073 10.129103 5.047507 5.832022 23 C 7.479774 3.588312 1.340308 4.991883 4.852658 24 C 3.981169 7.641352 11.096620 5.128661 6.699697 25 C 7.008974 4.998146 6.173880 4.080062 2.086701 26 C 4.698799 8.731886 12.401522 6.498363 7.842418 27 C 4.972757 8.056987 11.024731 4.851474 6.790686 28 C 6.074041 10.006858 13.503221 7.428270 8.886890 29 C 6.290226 9.421823 12.245220 6.033783 7.970911 30 C 6.756125 10.315365 13.431256 7.227591 8.942909 31 C 8.189861 11.714261 14.696398 8.466603 10.204663 32 H 2.789596 2.388896 6.068031 3.304289 4.042034 33 H 3.266907 3.868572 7.410849 2.536355 2.078907 34 H 3.216451 2.282518 6.429534 3.350099 2.061163 35 H 4.400094 4.970332 6.903396 2.508304 5.191467 36 H 4.818926 3.955235 5.429827 3.119889 5.134189 37 H 3.892169 4.677712 7.063565 3.836409 5.915738 38 H 5.159673 4.537290 6.320801 0.973346 2.547338 39 H 6.418631 4.489401 4.494741 2.348037 3.910102 40 H 6.953088 2.580266 2.608274 5.832339 4.986287 41 H 8.325535 5.190410 2.590189 4.773601 5.424361 42 H 5.676792 2.968592 5.834046 4.872646 2.128624 43 H 2.451555 6.817865 11.089241 6.079598 6.629748 44 H 7.964988 5.997286 6.592011 4.683321 3.127458 45 H 4.424567 8.705450 12.639157 6.988566 8.072523 46 H 4.904309 7.432745 10.098179 3.922627 6.118240 47 H 6.775136 10.868901 14.499793 8.468439 9.800167 48 H 7.116325 9.899340 12.364258 6.201308 8.286021 6 7 8 9 10 6 N 0.000000 7 N 5.224805 0.000000 8 N 7.049305 2.253827 0.000000 9 N 7.614703 10.958407 13.049572 0.000000 10 C 3.212560 2.969936 4.411945 10.373967 0.000000 11 C 2.488154 4.469119 5.834377 10.046552 1.555593 12 C 3.590203 2.427638 3.601581 10.458213 1.547725 13 C 4.647532 3.294180 4.151047 11.797235 1.531818 14 C 2.992289 5.402926 6.896063 10.062423 2.546721 15 C 1.296247 4.945920 6.476145 8.869245 2.534386 16 C 5.514488 4.082365 4.242797 12.910871 2.561648 17 C 5.450075 3.619747 4.526154 12.159805 2.551252 18 C 1.380626 6.098151 7.852316 6.862652 4.404752 19 C 6.839936 4.972636 4.702289 14.200867 3.854669 20 C 6.787327 4.588568 4.960670 13.510224 3.842386 21 C 6.100797 2.198877 1.322750 12.516139 3.526169 22 C 2.315742 6.492997 7.947664 7.761994 4.760000 23 C 7.360901 5.158283 5.022388 14.445674 4.320819 24 C 2.460518 6.874316 8.790664 5.387767 5.526444 25 C 6.532112 1.322008 1.355502 12.110816 4.072681 26 C 3.739732 8.072549 9.901679 4.831520 6.815106 27 C 2.841788 6.697605 8.795029 4.832427 5.588175 28 C 4.877886 8.964697 10.882511 3.509045 7.920828 29 C 4.226077 7.744779 9.882779 3.508933 6.889153 30 C 5.070861 8.817213 10.873000 2.595999 7.951736 31 C 6.474840 9.976634 12.058168 1.158023 9.281872 32 H 3.328666 4.933890 5.913572 10.941133 2.140853 33 H 3.033930 2.720938 4.204941 9.487073 2.159550 34 H 3.995554 3.302476 3.914500 11.065402 2.200597 35 H 2.751196 5.336747 7.093559 9.271120 2.809734 36 H 4.032201 5.491671 6.787306 11.024457 2.768889 37 H 3.215355 6.409061 7.848818 10.085329 3.494320 38 H 3.797852 2.055206 4.152941 9.740316 1.936727 39 H 5.212499 3.577066 4.908151 11.445806 2.724767 40 H 7.582949 5.776267 5.184022 15.051438 4.715227 41 H 7.523454 5.203286 5.605509 13.909312 4.717900 42 H 6.400224 3.226300 2.155050 13.071891 3.916509 43 H 3.358605 7.323524 8.675141 7.725174 5.770466 44 H 7.265460 2.101903 2.150914 12.360081 4.910847 45 H 4.092376 8.463967 10.135173 5.635985 7.100240 46 H 2.469288 5.931991 8.091437 5.651793 4.804680 47 H 5.842713 9.921841 11.777502 3.488638 8.902076 48 H 4.861392 7.892872 10.093836 3.487857 7.223485 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888916 3.861470 2.489776 0.000000 16 C 3.167442 3.064904 1.393609 3.842078 4.493776 17 C 3.548179 3.661086 1.395485 3.583109 4.888552 18 C 3.670898 4.423691 5.880131 4.269738 2.216338 19 C 4.441379 4.372718 2.449588 4.855470 5.829069 20 C 4.722692 4.816543 2.436770 4.643051 6.144650 21 C 4.797875 2.528004 3.431128 6.003078 5.393366 22 C 3.914128 4.505168 6.161816 4.777063 2.434757 23 C 5.056729 5.074419 2.789001 5.162719 6.512452 24 C 4.939840 5.570877 7.019268 5.312008 3.585224 25 C 5.598224 3.473734 4.010448 6.515843 6.179949 26 C 6.159163 6.716637 8.316786 6.568924 4.720251 27 C 5.224680 5.822136 7.024027 5.364111 4.127375 28 C 7.354159 7.855879 9.422003 7.643030 5.971353 29 C 6.588028 7.103738 8.298198 6.631058 5.513024 30 C 7.537123 8.023597 9.412979 7.668834 6.301246 31 C 8.921037 9.361480 10.721536 8.980821 7.721404 32 H 1.095026 2.807075 2.642964 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189101 2.641991 34 H 2.721570 1.089888 2.897714 4.203729 3.032326 35 H 2.160379 4.171544 3.510877 1.090479 2.737329 36 H 2.170091 4.239873 2.691545 1.092352 3.443503 37 H 2.162282 4.697350 4.010396 1.092020 2.722552 38 H 3.227403 2.449600 2.686444 3.765758 3.750085 39 H 3.734346 3.917320 2.133454 3.576352 4.908111 40 H 5.159648 5.044414 3.426063 5.647470 6.479542 41 H 5.603596 5.735989 3.423553 5.339167 6.998870 42 H 4.941861 2.860904 3.751924 6.230056 5.527920 43 H 4.948929 5.362898 7.158454 5.825832 3.494337 44 H 6.457736 4.456821 4.797703 7.243004 7.037705 45 H 6.334158 6.887275 8.583458 6.863029 4.839210 46 H 4.580016 5.212612 6.172586 4.622369 3.727318 47 H 8.291475 8.764200 10.409952 8.611855 6.866467 48 H 7.059703 7.540617 8.549373 6.971652 6.150829 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401557 4.185855 6.868524 4.128847 4.805659 22 C 6.651427 7.246895 1.368359 8.006976 8.521086 23 C 2.362402 2.386089 8.616901 1.386689 1.385394 24 C 7.910262 7.745736 1.475051 9.257615 9.116915 25 C 4.533759 4.154328 7.383659 5.130460 4.786720 26 C 9.125247 9.106574 2.508085 10.486778 10.473632 27 C 8.098360 7.515900 2.484278 9.394679 8.888337 28 C 10.321116 10.100876 3.778925 11.674095 11.479342 29 C 9.421799 8.687389 3.763701 10.699783 10.047161 30 C 10.453318 9.913215 4.266678 11.770248 11.286015 31 C 11.807299 11.138914 5.704637 13.108798 12.500369 32 H 2.765815 3.845688 4.315068 3.985488 4.810479 33 H 4.123063 4.471047 3.658266 5.449169 5.722676 34 H 2.942123 4.210399 4.678860 4.230094 5.210264 35 H 4.552818 3.775095 4.070734 5.569223 4.934515 36 H 3.383044 2.957972 5.335178 4.158135 3.802927 37 H 4.575420 4.589120 4.290358 5.533034 5.540163 38 H 3.962985 2.852512 4.917314 5.013085 4.166522 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153606 3.872172 8.655854 1.082675 3.413323 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334804 4.693980 7.093379 3.996974 5.205236 43 H 7.566885 8.281943 2.213607 8.913895 9.544532 44 H 5.408031 4.673697 8.124526 5.877117 5.189378 45 H 9.248804 9.498303 2.735453 10.613628 10.840186 46 H 7.329446 6.550621 2.673133 8.580890 7.912111 47 H 11.257269 11.134365 4.655281 12.619162 12.511500 48 H 9.760924 8.771208 4.633783 10.983268 10.096122 21 22 23 24 25 21 C 0.000000 22 C 6.836489 0.000000 23 C 4.756766 8.825574 0.000000 24 C 7.932649 2.536752 9.768170 0.000000 25 C 2.091380 7.701605 5.218098 8.161539 0.000000 26 C 9.016743 3.022857 11.071971 1.401331 9.327223 27 C 8.097634 3.766666 9.713774 1.400830 7.978308 28 C 10.092690 4.404633 12.174693 2.421929 10.200940 29 C 9.278187 4.948041 10.948598 2.421955 8.979400 30 C 10.209937 5.203192 12.118231 2.791767 10.042107 31 C 11.472110 6.616978 13.395276 4.229743 11.160828 32 H 4.769905 4.230656 4.837874 5.697189 5.924879 33 H 3.245943 3.816561 6.102169 4.690340 3.888580 34 H 2.642891 4.443047 5.188472 5.969758 4.134630 35 H 6.321147 4.869403 5.695652 4.862485 6.510612 36 H 5.984873 5.798550 4.303500 6.374880 6.461473 37 H 6.875286 4.678229 5.931025 5.331028 7.535727 38 H 3.771033 5.621925 5.057839 5.622005 3.251365 39 H 4.681260 7.217057 3.372359 7.354221 4.239319 40 H 4.580709 8.523523 2.163012 9.986182 5.828794 41 H 5.642684 9.388625 2.141469 9.781378 5.301357 42 H 1.081183 6.860319 4.882230 8.271649 3.152297 43 H 7.556119 1.079913 9.796089 2.941714 8.487529 44 H 3.135697 8.551186 5.751573 8.773849 1.080495 45 H 9.161852 2.727322 11.317071 2.161938 9.694279 46 H 7.451927 4.030729 8.802817 2.146602 7.216210 47 H 10.967403 5.068597 13.169414 3.406316 11.137954 48 H 9.607043 5.890267 11.100373 3.406658 9.083122 26 27 28 29 30 26 C 0.000000 27 C 2.416533 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790871 1.386792 2.428505 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805630 6.152152 8.075706 7.531157 8.391603 33 H 5.791049 4.968413 6.890065 6.212614 7.070246 34 H 7.000910 6.436803 8.233045 7.757982 8.565561 35 H 6.182737 4.661339 7.123045 5.844609 6.977072 36 H 7.650629 6.348554 8.708072 7.583957 8.677962 37 H 6.461564 5.534739 7.555129 6.775420 7.690792 38 H 6.961097 5.265339 7.823528 6.355080 7.558972 39 H 8.745043 6.945273 9.631416 8.024830 9.310720 40 H 11.157125 10.229974 12.392813 11.561912 12.577251 41 H 11.162614 9.422455 12.094654 10.502266 11.793797 42 H 9.285969 8.598089 10.441581 9.833368 10.689202 43 H 2.916448 4.304127 4.247122 5.302359 5.277102 44 H 9.946230 8.446611 10.719109 9.338703 10.440316 45 H 1.084520 3.404000 2.134007 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395776 3.329849 0.000000 34 H 9.944193 2.562709 1.782590 0.000000 35 H 8.225661 3.061660 4.268068 4.699100 0.000000 36 H 9.962467 2.502750 4.747441 4.522418 1.777525 37 H 9.003399 2.488262 4.908820 4.831634 1.774765 38 H 8.739321 4.038688 2.567063 3.506802 3.449898 39 H 10.467703 4.299863 4.513670 4.670844 3.444435 40 H 13.942293 4.520553 6.127528 4.696463 6.455547 41 H 12.944057 5.784569 6.577341 6.217753 5.485599 42 H 11.998098 4.678493 3.636803 2.534852 6.706988 43 H 6.619213 5.166830 4.631568 5.204891 5.931996 44 H 11.470888 6.865005 4.778155 5.186415 7.124634 45 H 4.587411 6.826061 5.996283 7.005371 6.638167 46 H 4.600930 5.591853 4.464252 5.936598 3.820955 47 H 2.674191 8.951242 7.785145 9.073383 8.137771 48 H 2.673170 8.067488 6.697933 8.297711 6.073074 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962852 4.800756 0.000000 39 H 3.093376 4.631355 2.391063 0.000000 40 H 4.977884 6.202305 5.988739 4.955757 0.000000 41 H 4.459619 6.229428 4.725967 2.502005 4.297543 42 H 6.205802 6.991648 4.582236 5.346670 4.211599 43 H 6.842891 5.655445 6.600212 8.272015 9.364267 44 H 7.148103 8.296814 3.768498 4.600372 6.604075 45 H 7.950503 6.661199 7.481570 9.248924 11.196153 46 H 5.532234 4.945301 4.343610 5.923216 9.467819 47 H 9.688441 8.460669 8.857972 10.691088 13.300765 48 H 7.839322 7.199173 6.447250 8.003382 11.901957 41 42 43 44 45 41 H 0.000000 42 H 6.128385 0.000000 43 H 10.430958 7.511417 0.000000 44 H 5.504390 4.168697 9.340417 0.000000 45 H 11.600742 9.309281 2.267636 10.392590 0.000000 46 H 8.400481 8.019749 4.773682 7.652927 4.295278 47 H 13.147830 11.269505 4.703315 11.666606 2.461434 48 H 10.446679 10.252785 6.322200 9.327871 4.959407 46 47 48 46 H 0.000000 47 H 4.958920 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894070 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7562894964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2095 116. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000572 -0.000003024 -0.000002026 2 9 0.000000489 -0.000002416 -0.000000234 3 9 -0.000000430 0.000001270 0.000000449 4 8 -0.000000286 0.000001429 0.000000498 5 7 -0.000000454 -0.000001213 0.000002916 6 7 -0.000000008 -0.000000183 -0.000001335 7 7 -0.000000251 0.000000174 0.000003823 8 7 -0.000000107 -0.000001354 0.000005195 9 7 -0.000000629 0.000002696 -0.000000855 10 6 0.000000111 -0.000000014 0.000000347 11 6 0.000000173 -0.000000207 -0.000001466 12 6 0.000000396 -0.000001442 0.000001386 13 6 -0.000000284 0.000000300 0.000000276 14 6 -0.000000019 0.000000912 -0.000002783 15 6 0.000000525 -0.000001197 -0.000001851 16 6 0.000000404 -0.000000830 0.000000200 17 6 -0.000000422 0.000001927 0.000000589 18 6 0.000000333 -0.000000985 -0.000001590 19 6 -0.000000149 -0.000000599 -0.000000119 20 6 -0.000000478 0.000002247 0.000000593 21 6 0.000000476 -0.000001794 0.000003958 22 6 0.000000719 -0.000002937 -0.000001898 23 6 0.000000021 0.000000976 0.000000703 24 6 0.000000122 -0.000000313 -0.000001507 25 6 -0.000000245 0.000000098 0.000005418 26 6 0.000000372 -0.000001098 -0.000001984 27 6 -0.000000204 0.000001355 -0.000001040 28 6 -0.000000009 -0.000000356 -0.000001658 29 6 -0.000000409 0.000002031 -0.000000810 30 6 -0.000000184 0.000001266 -0.000001194 31 6 -0.000000007 0.000002217 -0.000001283 32 1 0.000000375 -0.000001447 -0.000001863 33 1 0.000000191 -0.000001438 0.000001692 34 1 0.000000336 -0.000002659 0.000000970 35 1 -0.000000248 0.000002003 -0.000002380 36 1 -0.000000139 0.000001476 -0.000002749 37 1 0.000000110 0.000000647 -0.000004064 38 1 -0.000000426 0.000001599 0.000001874 39 1 -0.000000565 0.000002942 0.000000814 40 1 0.000000370 -0.000001610 0.000000032 41 1 -0.000000708 0.000003495 0.000000908 42 1 0.000000289 -0.000003172 0.000003354 43 1 0.000000860 -0.000003751 -0.000002019 44 1 -0.000000613 0.000001034 0.000006206 45 1 0.000000607 -0.000002372 -0.000002271 46 1 -0.000000291 0.000001920 -0.000000732 47 1 0.000000340 -0.000000968 -0.000002004 48 1 -0.000000625 0.000003363 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001696 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 0.000000077 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 4.77D-11 DEPred=-3.76D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00261 0.00332 0.00464 0.00552 Eigenvalues --- 0.00803 0.00963 0.01283 0.01496 0.01504 Eigenvalues --- 0.01580 0.01815 0.01914 0.02088 0.02102 Eigenvalues --- 0.02148 0.02154 0.02184 0.02188 0.02196 Eigenvalues --- 0.02199 0.02207 0.02214 0.02238 0.02239 Eigenvalues --- 0.02266 0.02275 0.02282 0.02308 0.02475 Eigenvalues --- 0.02489 0.02517 0.02766 0.02820 0.04055 Eigenvalues --- 0.04884 0.05132 0.05373 0.05639 0.05687 Eigenvalues --- 0.05721 0.05835 0.06679 0.07046 0.07101 Eigenvalues --- 0.07800 0.08465 0.08653 0.09228 0.12474 Eigenvalues --- 0.14257 0.14895 0.15774 0.15962 0.15979 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16026 0.16043 0.16090 0.16285 0.17283 Eigenvalues --- 0.17676 0.19662 0.20354 0.20565 0.22094 Eigenvalues --- 0.22470 0.22745 0.23321 0.23872 0.24098 Eigenvalues --- 0.24307 0.24586 0.24903 0.24986 0.25003 Eigenvalues --- 0.25430 0.25751 0.25985 0.27076 0.27709 Eigenvalues --- 0.28238 0.29064 0.29794 0.30937 0.31538 Eigenvalues --- 0.32631 0.33826 0.33944 0.34154 0.34556 Eigenvalues --- 0.34567 0.34625 0.34846 0.34949 0.35210 Eigenvalues --- 0.35477 0.35503 0.35541 0.35612 0.35635 Eigenvalues --- 0.35665 0.35752 0.35909 0.36118 0.36368 Eigenvalues --- 0.37416 0.39933 0.41033 0.41998 0.42488 Eigenvalues --- 0.42837 0.43370 0.44255 0.45962 0.46118 Eigenvalues --- 0.46687 0.46825 0.47311 0.47527 0.47680 Eigenvalues --- 0.48060 0.49483 0.49508 0.50453 0.52470 Eigenvalues --- 0.52913 0.53292 0.54898 0.56652 0.60489 Eigenvalues --- 0.64261 0.65823 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.98556225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52969 0.47031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.761597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551655 2.612945 2 9 0 -3.555100 -0.922792 1.741031 3 9 0 -6.939258 -0.986354 -1.489677 4 8 0 -0.783663 0.305881 -1.222790 5 7 0 -2.202656 2.004559 0.783872 6 7 0 1.568930 -1.037418 0.238790 7 7 0 -1.993801 2.742330 -0.326070 8 7 0 -3.828341 3.466540 0.764674 9 7 0 8.696012 0.782080 -1.730433 10 6 0 -1.506523 -0.179911 -0.117326 11 6 0 -0.867714 -1.538436 0.290352 12 6 0 -1.386791 0.833849 1.046033 13 6 0 -2.976340 -0.397642 -0.489749 14 6 0 -0.783187 -2.491335 -0.904659 15 6 0 0.498403 -1.350267 0.899359 16 6 0 -3.934559 -0.763537 0.453694 17 6 0 -3.420676 -0.238485 -1.802994 18 6 0 2.668656 -0.933052 1.066944 19 6 0 -5.270123 -0.967433 0.153976 20 6 0 -4.752583 -0.434116 -2.157525 21 6 0 -3.305241 2.438830 1.412628 22 6 0 2.415554 -1.174328 2.389869 23 6 0 -5.652261 -0.795309 -1.167860 24 6 0 3.973394 -0.574187 0.479874 25 6 0 -2.992453 3.607956 -0.293003 26 6 0 5.157656 -0.666741 1.223302 27 6 0 4.033508 -0.131308 -0.847743 28 6 0 6.374800 -0.316770 0.660782 29 6 0 5.246241 0.219670 -1.421577 30 6 0 6.420266 0.128642 -0.665907 31 6 0 7.680865 0.490588 -1.255535 32 1 0 -1.519942 -1.970043 1.056770 33 1 0 -0.342296 1.143739 1.130146 34 1 0 -1.717409 0.407357 1.992950 35 1 0 -0.124244 -2.073207 -1.666307 36 1 0 -1.773025 -2.650728 -1.338303 37 1 0 -0.383656 -3.455802 -0.584213 38 1 0 -1.025750 1.241028 -1.342356 39 1 0 -2.695441 0.037612 -2.559356 40 1 0 -5.980279 -1.247146 0.921846 41 1 0 -5.094472 -0.311574 -3.178024 42 1 0 -3.673161 1.985867 2.322802 43 1 0 3.094757 -1.143890 3.228897 44 1 0 -3.114140 4.364716 -1.054564 45 1 0 5.135047 -1.025986 2.246344 46 1 0 3.116481 -0.063997 -1.420996 47 1 0 7.289160 -0.391580 1.238388 48 1 0 5.289812 0.564603 -2.448525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531819 4.239663 6.295431 0.000000 5 N 4.975195 3.363724 6.045658 2.987598 0.000000 6 N 2.561260 5.340932 8.682136 3.078207 4.876023 7 N 5.885899 4.488172 6.301953 2.864407 1.349036 8 N 7.044504 4.504905 5.881171 4.817659 2.186460 9 N 9.345422 12.847077 15.736804 9.505193 11.251540 10 C 3.802662 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569634 2.875826 6.369683 2.406257 1.450836 13 C 4.989723 2.363710 4.129305 2.416636 2.826882 14 C 3.953371 4.140472 6.364309 2.815248 5.007902 15 C 1.744671 4.161974 7.820405 2.981617 4.308586 16 C 5.224514 1.351514 3.585325 3.725909 3.281899 17 C 6.219251 3.611989 3.610803 2.754417 3.634101 18 C 2.535089 6.260163 9.942393 4.323927 5.695557 19 C 6.535729 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593590 21 C 5.819594 3.386854 5.775928 4.225311 1.341499 22 C 1.715363 6.011070 10.129103 5.047505 5.832016 23 C 7.479772 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641352 11.096621 5.128662 6.699697 25 C 7.008964 4.998154 6.173896 4.080069 2.086701 26 C 4.698799 8.731880 12.401522 6.498356 7.842394 27 C 4.972759 8.056996 11.024735 4.851487 6.790717 28 C 6.074041 10.006854 13.503221 7.428265 8.886871 29 C 6.290228 9.421832 12.245225 6.033795 7.970941 30 C 6.756127 10.315367 13.431259 7.227595 8.942914 31 C 8.189862 11.714263 14.696401 8.466606 10.204670 32 H 2.789595 2.388894 6.068033 3.304289 4.042032 33 H 3.266895 3.868571 7.410849 2.536359 2.078908 34 H 3.216445 2.282513 6.429528 3.350099 2.061162 35 H 4.400096 4.970330 6.903395 2.508306 5.191468 36 H 4.818927 3.955231 5.429827 3.119891 5.134190 37 H 3.892173 4.677709 7.063566 3.836410 5.915738 38 H 5.159669 4.537291 6.320801 0.973346 2.547338 39 H 6.418628 4.489401 4.494742 2.348036 3.910101 40 H 6.953084 2.580264 2.608275 5.832339 4.986287 41 H 8.325533 5.190410 2.590189 4.773601 5.424361 42 H 5.676779 2.968618 5.834080 4.872656 2.128624 43 H 2.451554 6.817861 11.089239 6.079597 6.629741 44 H 7.964979 5.997294 6.592026 4.683328 3.127457 45 H 4.424566 8.705438 12.639157 6.988554 8.072479 46 H 4.904313 7.432761 10.098185 3.922654 6.118299 47 H 6.775134 10.868892 14.499792 8.468430 9.800135 48 H 7.116328 9.899353 12.364263 6.201327 8.286069 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049307 2.253827 0.000000 9 N 7.614703 10.958418 13.049570 0.000000 10 C 3.212561 2.969934 4.411957 10.373970 0.000000 11 C 2.488154 4.469117 5.834388 10.046552 1.555593 12 C 3.590205 2.427639 3.601582 10.458219 1.547724 13 C 4.647533 3.294176 4.151070 11.797239 1.531818 14 C 2.992291 5.402925 6.896079 10.062423 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514489 4.082362 4.242823 12.910873 2.561648 17 C 5.450077 3.619743 4.526182 12.159808 2.551252 18 C 1.380626 6.098150 7.852308 6.862653 4.404752 19 C 6.839937 4.972632 4.702319 14.200870 3.854669 20 C 6.787329 4.588563 4.960704 13.510227 3.842387 21 C 6.100798 2.198877 1.322750 12.516138 3.526180 22 C 2.315741 6.492992 7.947649 7.761995 4.759998 23 C 7.360903 5.158278 5.022423 14.445677 4.320819 24 C 2.460518 6.874318 8.790657 5.387767 5.526445 25 C 6.532114 1.322008 1.355502 12.110821 4.072688 26 C 3.739735 8.072526 9.901641 4.831520 6.815099 27 C 2.841784 6.697641 8.795059 4.832427 5.588186 28 C 4.877888 8.964679 10.882477 3.509046 7.920823 29 C 4.226074 7.744815 9.882808 3.508934 6.889163 30 C 5.070861 8.817221 10.872997 2.595999 7.951738 31 C 6.474840 9.976644 12.058165 1.158023 9.281875 32 H 3.328665 4.933888 5.913582 10.941133 2.140853 33 H 3.033932 2.720943 4.204935 9.487081 2.159551 34 H 3.995557 3.302476 3.914498 11.065411 2.200596 35 H 2.751198 5.336748 7.093574 9.271121 2.809734 36 H 4.032202 5.491670 6.787327 11.024457 2.768889 37 H 3.215355 6.409060 7.848832 10.085328 3.494320 38 H 3.797855 2.055205 4.152950 9.740322 1.936726 39 H 5.212501 3.577061 4.908175 11.445809 2.724766 40 H 7.582949 5.776264 5.184051 15.051440 4.715227 41 H 7.523456 5.203281 5.605542 13.909315 4.717900 42 H 6.400225 3.226300 2.155050 13.071888 3.916521 43 H 3.358605 7.323519 8.675122 7.725177 5.770464 44 H 7.265463 2.101903 2.150913 12.360087 4.910853 45 H 4.092383 8.463924 10.135110 5.635984 7.100228 46 H 2.469281 5.932058 8.091501 5.651793 4.804701 47 H 5.842716 9.921809 11.777449 3.488639 8.902067 48 H 4.861388 7.892929 10.093889 3.487857 7.223501 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842077 4.493776 17 C 3.548180 3.661085 1.395485 3.583111 4.888553 18 C 3.670899 4.423689 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855469 5.829069 20 C 4.722693 4.816542 2.436770 4.643052 6.144650 21 C 4.797883 2.528004 3.431149 6.003090 5.393367 22 C 3.914127 4.505163 6.161815 4.777066 2.434757 23 C 5.056729 5.074418 2.789001 5.162719 6.512453 24 C 4.939840 5.570878 7.019269 5.312010 3.585224 25 C 5.598229 3.473735 4.010459 6.515852 6.179950 26 C 6.159167 6.716620 8.316782 6.568940 4.720253 27 C 5.224677 5.822161 7.024035 5.364095 4.127372 28 C 7.354162 7.855866 9.422000 7.643043 5.971355 29 C 6.588025 7.103761 8.298206 6.631044 5.513023 30 C 7.537124 8.023602 9.412981 7.668834 6.301246 31 C 8.921037 9.361487 10.721539 8.980822 7.721404 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641989 34 H 2.721568 1.089888 2.897710 4.203727 3.032326 35 H 2.160379 4.171545 3.510877 1.090479 2.737329 36 H 2.170091 4.239872 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722552 38 H 3.227403 2.449601 2.686444 3.765760 3.750085 39 H 3.734347 3.917319 2.133453 3.576354 4.908112 40 H 5.159647 5.044413 3.426063 5.647468 6.479542 41 H 5.603598 5.735987 3.423553 5.339169 6.998871 42 H 4.941872 2.860904 3.751949 6.230071 5.527922 43 H 4.948928 5.362893 7.158452 5.825834 3.494337 44 H 6.457742 4.456822 4.797714 7.243014 7.037707 45 H 6.334166 6.887242 8.583451 6.863058 4.839215 46 H 4.580009 5.212659 6.172601 4.622334 3.727314 47 H 8.291480 8.764177 10.409946 8.611875 6.866469 48 H 7.059698 7.540653 8.549385 6.971627 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767491 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401580 4.185877 6.868517 4.128873 4.805685 22 C 6.651425 7.246894 1.368359 8.006975 8.521085 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745738 1.475051 9.257616 9.116917 25 C 4.533770 4.154343 7.383655 5.130474 4.786737 26 C 9.125242 9.106572 2.508085 10.486775 10.473631 27 C 8.098367 7.515907 2.484279 9.394685 8.888342 28 C 10.321113 10.100875 3.778925 11.674093 11.479342 29 C 9.421806 8.687395 3.763701 10.699789 10.047166 30 C 10.453320 9.913218 4.266678 11.770250 11.286017 31 C 11.807302 11.138917 5.704638 13.108800 12.500372 32 H 2.765815 3.845689 4.315068 3.985488 4.810481 33 H 4.123062 4.471048 3.658263 5.449168 5.722677 34 H 2.942118 4.210394 4.678862 4.230088 5.210259 35 H 4.552816 3.775096 4.070737 5.569222 4.934515 36 H 3.383042 2.957974 5.335181 4.158133 3.802929 37 H 4.575418 4.589122 4.290361 5.533033 5.540164 38 H 3.962985 2.852511 4.917314 5.013084 4.166521 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334834 4.694006 7.093371 3.997008 5.205267 43 H 7.566882 8.281941 2.213607 8.913893 9.544531 44 H 5.408041 4.673711 8.124522 5.877129 5.189394 45 H 9.248796 9.498300 2.735454 10.613623 10.840185 46 H 7.329459 6.550632 2.673134 8.580900 7.912119 47 H 11.257262 11.134362 4.655281 12.619157 12.511499 48 H 9.760935 8.771218 4.633783 10.983277 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756793 8.825572 0.000000 24 C 7.932643 2.536753 9.768171 0.000000 25 C 2.091380 7.701596 5.218113 8.161536 0.000000 26 C 9.016709 3.022855 11.071969 1.401331 9.327191 27 C 8.097662 3.766670 9.713779 1.400830 7.978343 28 C 10.092660 4.404632 12.174692 2.421930 10.200912 29 C 9.278213 4.948044 10.948603 2.421955 8.979434 30 C 10.209934 5.203193 12.118233 2.791768 10.042109 31 C 11.472108 6.616980 13.395278 4.229744 11.160832 32 H 4.769914 4.230655 4.837875 5.697189 5.924883 33 H 3.245936 3.816552 6.102169 4.690341 3.888579 34 H 2.642890 4.443045 5.188467 5.969762 4.134629 35 H 6.321159 4.869406 5.695652 4.862488 6.510622 36 H 5.984890 5.798552 4.303499 6.374882 6.461485 37 H 6.875297 4.678233 5.931026 5.331029 7.535735 38 H 3.771040 5.621923 5.057838 5.622007 3.251371 39 H 4.681278 7.217056 3.372359 7.354222 4.239332 40 H 4.580733 8.523521 2.163012 9.986182 5.828807 41 H 5.642709 9.388624 2.141469 9.781379 5.301373 42 H 1.081183 6.860304 4.882264 8.271642 3.152297 43 H 7.556103 1.079913 9.796087 2.941715 8.487517 44 H 3.135697 8.551177 5.751588 8.773847 1.080495 45 H 9.161795 2.727316 11.317068 2.161938 9.694223 46 H 7.451984 4.030735 8.802825 2.146602 7.216279 47 H 10.967356 5.068594 13.169412 3.406316 11.137908 48 H 9.607089 5.890271 11.100380 3.406658 9.083181 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805634 6.152148 8.075709 7.531154 8.391603 33 H 5.791027 4.968446 6.890049 6.212643 7.070253 34 H 7.000897 6.436827 8.233036 7.758005 8.565568 35 H 6.182755 4.661322 7.123060 5.844595 6.977074 36 H 7.650645 6.348540 8.708085 7.583944 8.677963 37 H 6.461588 5.534714 7.555148 6.775398 7.690792 38 H 6.961084 5.265362 7.823518 6.355101 7.558977 39 H 8.745042 6.945280 9.631415 8.024836 9.310723 40 H 11.157121 10.229980 12.392810 11.561917 12.577253 41 H 11.162614 9.422459 12.094654 10.502270 11.793800 42 H 9.285934 8.598112 10.441550 9.833390 10.689197 43 H 2.916442 4.304134 4.247119 5.302366 5.277106 44 H 9.946197 8.446649 10.719081 9.338740 10.440319 45 H 1.084520 3.404000 2.134006 3.875263 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395784 3.329845 0.000000 34 H 9.944201 2.562704 1.782590 0.000000 35 H 8.225662 3.061660 4.268071 4.699099 0.000000 36 H 9.962467 2.502750 4.747442 4.522413 1.777525 37 H 9.003398 2.488263 4.908820 4.831631 1.774765 38 H 8.739327 4.038688 2.567068 3.506802 3.449900 39 H 10.467706 4.299865 4.513671 4.670840 3.444437 40 H 13.942294 4.520552 6.127526 4.696457 6.455545 41 H 12.944060 5.784571 6.577343 6.217748 5.485600 42 H 11.998094 4.678505 3.636794 2.534850 6.707002 43 H 6.619217 5.166828 4.631559 5.204890 5.931999 44 H 11.470893 6.865010 4.778155 5.186414 7.124644 45 H 4.587411 6.826069 5.996240 7.005344 6.638196 46 H 4.600929 5.591846 4.464312 5.936639 3.820916 47 H 2.674192 8.951246 7.785116 9.073364 8.137793 48 H 2.673170 8.067482 6.697979 8.297745 6.073047 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800758 0.000000 39 H 3.093379 4.631358 2.391061 0.000000 40 H 4.977881 6.202303 5.988738 4.955757 0.000000 41 H 4.459622 6.229431 4.725966 2.502005 4.297544 42 H 6.205822 6.991662 4.582243 5.346691 4.211633 43 H 6.842892 5.655449 6.600209 8.272014 9.364264 44 H 7.148116 8.296823 3.768504 4.600385 6.604086 45 H 7.950531 6.661242 7.481546 9.248921 11.196146 46 H 5.532204 4.945250 4.343656 5.923227 9.467829 47 H 9.688461 8.460699 8.857955 10.691086 13.300759 48 H 7.839299 7.199136 6.447285 8.003391 11.901966 41 42 43 44 45 41 H 0.000000 42 H 6.128414 0.000000 43 H 10.430957 7.511398 0.000000 44 H 5.504407 4.168697 9.340406 0.000000 45 H 11.600742 9.309223 2.267619 10.392533 0.000000 46 H 8.400487 8.019800 4.773693 7.653000 4.295278 47 H 13.147830 11.269458 4.703308 11.666560 2.461432 48 H 10.446684 10.252826 6.322209 9.327936 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555359033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000791 -0.000003131 -0.000001973 2 9 0.000000448 -0.000002415 -0.000000268 3 9 -0.000000352 0.000001267 0.000000488 4 8 -0.000000280 0.000001449 0.000000660 5 7 0.000000066 -0.000001191 0.000003153 6 7 0.000000239 -0.000000125 -0.000001620 7 7 -0.000000278 0.000000120 0.000004156 8 7 -0.000000142 -0.000001244 0.000005162 9 7 -0.000000436 0.000002764 -0.000000964 10 6 -0.000000177 -0.000000002 0.000000228 11 6 0.000000156 -0.000000472 -0.000001622 12 6 0.000000120 -0.000001291 0.000001456 13 6 -0.000000221 0.000000292 0.000000279 14 6 -0.000000032 0.000001035 -0.000002740 15 6 0.000000219 -0.000001140 -0.000001575 16 6 0.000000256 -0.000000830 -0.000000052 17 6 -0.000000244 0.000001905 0.000000836 18 6 0.000000289 -0.000001155 -0.000001523 19 6 0.000000241 -0.000000608 0.000000284 20 6 -0.000000439 0.000002280 0.000000603 21 6 0.000000316 -0.000002089 0.000003750 22 6 0.000000614 -0.000002775 -0.000001940 23 6 -0.000000248 0.000000972 0.000000458 24 6 0.000000070 -0.000000304 -0.000001568 25 6 -0.000000447 0.000000263 0.000005167 26 6 0.000000423 -0.000001124 -0.000001891 27 6 -0.000000152 0.000001340 -0.000001022 28 6 0.000000223 -0.000000302 -0.000001890 29 6 -0.000000292 0.000002115 -0.000000793 30 6 -0.000000172 0.000001258 -0.000001176 31 6 -0.000000431 0.000002066 -0.000001024 32 1 0.000000411 -0.000001417 -0.000001948 33 1 0.000000194 -0.000001460 0.000001589 34 1 0.000000453 -0.000002579 0.000000990 35 1 -0.000000230 0.000002008 -0.000002407 36 1 -0.000000101 0.000001491 -0.000002727 37 1 0.000000122 0.000000654 -0.000004032 38 1 -0.000000400 0.000001523 0.000001847 39 1 -0.000000628 0.000002905 0.000000766 40 1 0.000000273 -0.000001604 -0.000000046 41 1 -0.000000736 0.000003484 0.000000881 42 1 0.000000383 -0.000003145 0.000003394 43 1 0.000000808 -0.000003757 -0.000002028 44 1 -0.000000579 0.000001038 0.000006169 45 1 0.000000589 -0.000002411 -0.000002316 46 1 -0.000000340 0.000001962 -0.000000690 47 1 0.000000277 -0.000001002 -0.000002074 48 1 -0.000000625 0.000003380 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000040 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= -9.55D-12 DEPred=-3.76D-11 R= 2.54D-01 Trust test= 2.54D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00253 0.00331 0.00477 0.00563 Eigenvalues --- 0.00802 0.00967 0.01267 0.01479 0.01505 Eigenvalues --- 0.01594 0.01816 0.01923 0.02089 0.02102 Eigenvalues --- 0.02148 0.02154 0.02184 0.02188 0.02194 Eigenvalues --- 0.02199 0.02208 0.02215 0.02238 0.02239 Eigenvalues --- 0.02267 0.02274 0.02282 0.02309 0.02477 Eigenvalues --- 0.02510 0.02514 0.02761 0.02819 0.04057 Eigenvalues --- 0.04886 0.05149 0.05371 0.05639 0.05703 Eigenvalues --- 0.05723 0.05847 0.06674 0.06988 0.07073 Eigenvalues --- 0.07793 0.08436 0.08687 0.09236 0.12486 Eigenvalues --- 0.14263 0.14975 0.15863 0.15954 0.15980 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16029 0.16053 0.16098 0.16279 0.17306 Eigenvalues --- 0.17611 0.19522 0.20517 0.20826 0.22095 Eigenvalues --- 0.22473 0.22747 0.23315 0.23866 0.24095 Eigenvalues --- 0.24284 0.24558 0.24903 0.24994 0.25001 Eigenvalues --- 0.25404 0.25752 0.25979 0.27044 0.27703 Eigenvalues --- 0.28268 0.29088 0.29846 0.30973 0.31533 Eigenvalues --- 0.32664 0.33838 0.33927 0.34136 0.34558 Eigenvalues --- 0.34568 0.34628 0.34844 0.34948 0.35173 Eigenvalues --- 0.35477 0.35503 0.35552 0.35608 0.35642 Eigenvalues --- 0.35672 0.35741 0.35911 0.36120 0.36357 Eigenvalues --- 0.37338 0.39826 0.40867 0.42014 0.42467 Eigenvalues --- 0.42903 0.43416 0.44234 0.45957 0.46120 Eigenvalues --- 0.46686 0.46861 0.47306 0.47552 0.47691 Eigenvalues --- 0.48059 0.49354 0.49514 0.50273 0.52490 Eigenvalues --- 0.52898 0.53344 0.54960 0.56666 0.60423 Eigenvalues --- 0.64136 0.65805 1.29748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.82687621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76920 0.23080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 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0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 -0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02124 0.00000 0.00000 -0.00000 0.00000 0.02124 D103 0.00809 -0.00000 0.00000 -0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 -0.00000 0.00000 -3.12044 D105 3.13512 0.00000 -0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 -0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D124 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 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 0.000007 0.000004 NO Predicted change in Energy=-4.767339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551653 2.612948 2 9 0 -3.555102 -0.922790 1.741032 3 9 0 -6.939256 -0.986354 -1.489682 4 8 0 -0.783661 0.305883 -1.222786 5 7 0 -2.202658 2.004560 0.783873 6 7 0 1.568931 -1.037414 0.238793 7 7 0 -1.993798 2.742335 -0.326066 8 7 0 -3.828352 3.466531 0.764662 9 7 0 8.696011 0.782075 -1.730439 10 6 0 -1.506523 -0.179909 -0.117323 11 6 0 -0.867713 -1.538434 0.290356 12 6 0 -1.386792 0.833852 1.046036 13 6 0 -2.976339 -0.397641 -0.489748 14 6 0 -0.783187 -2.491334 -0.904653 15 6 0 0.498404 -1.350264 0.899363 16 6 0 -3.934559 -0.763536 0.453693 17 6 0 -3.420673 -0.238485 -1.802993 18 6 0 2.668658 -0.933050 1.066945 19 6 0 -5.270122 -0.967433 0.153974 20 6 0 -4.752580 -0.434116 -2.157526 21 6 0 -3.305251 2.438823 1.412620 22 6 0 2.415556 -1.174328 2.389871 23 6 0 -5.652259 -0.795309 -1.167862 24 6 0 3.973395 -0.574186 0.479874 25 6 0 -2.992455 3.607955 -0.293006 26 6 0 5.157659 -0.666751 1.223298 27 6 0 4.033507 -0.131298 -0.847741 28 6 0 6.374803 -0.316781 0.660776 29 6 0 5.246239 0.219679 -1.421575 30 6 0 6.420266 0.128641 -0.665910 31 6 0 7.680865 0.490585 -1.255539 32 1 0 -1.519941 -1.970039 1.056775 33 1 0 -0.342298 1.143742 1.130150 34 1 0 -1.717411 0.407359 1.992953 35 1 0 -0.124244 -2.073207 -1.666301 36 1 0 -1.773025 -2.650728 -1.338296 37 1 0 -0.383656 -3.455801 -0.584206 38 1 0 -1.025747 1.241030 -1.342352 39 1 0 -2.695437 0.037612 -2.559354 40 1 0 -5.980280 -1.247145 0.921843 41 1 0 -5.094467 -0.311575 -3.178026 42 1 0 -3.673177 1.985857 2.322790 43 1 0 3.094761 -1.143891 3.228898 44 1 0 -3.114140 4.364715 -1.054567 45 1 0 5.135052 -1.026004 2.246337 46 1 0 3.116477 -0.063980 -1.420989 47 1 0 7.289164 -0.391599 1.238378 48 1 0 5.289808 0.564618 -2.448521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531818 4.239662 6.295431 0.000000 5 N 4.975198 3.363723 6.045657 2.987598 0.000000 6 N 2.561260 5.340933 8.682135 3.078205 4.876023 7 N 5.885900 4.488173 6.301958 2.864409 1.349036 8 N 7.044509 4.504897 5.881154 4.817654 2.186460 9 N 9.345421 12.847079 15.736800 9.505191 11.251543 10 C 3.802663 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569637 2.875826 6.369683 2.406257 1.450836 13 C 4.989726 2.363710 4.129305 2.416636 2.826882 14 C 3.953370 4.140470 6.364307 2.815250 5.007902 15 C 1.744671 4.161976 7.820405 2.981615 4.308587 16 C 5.224518 1.351514 3.585325 3.725909 3.281898 17 C 6.219253 3.611988 3.610803 2.754416 3.634101 18 C 2.535089 6.260166 9.942393 4.323925 5.695560 19 C 6.535733 2.337101 2.342642 4.862627 4.317273 20 C 7.373152 4.107494 2.352134 4.144111 4.593590 21 C 5.819600 3.386845 5.775914 4.225307 1.341499 22 C 1.715363 6.011075 10.129105 5.047504 5.832020 23 C 7.479775 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641355 11.096620 5.128660 6.699700 25 C 7.008966 4.998152 6.173892 4.080066 2.086701 26 C 4.698799 8.731885 12.401522 6.498356 7.842402 27 C 4.972758 8.056996 11.024732 4.851483 6.790715 28 C 6.074041 10.006858 13.503220 7.428265 8.886879 29 C 6.290228 9.421832 12.245221 6.033791 7.970939 30 C 6.756127 10.315369 13.431256 7.227592 8.942918 31 C 8.189862 11.714265 14.696397 8.466604 10.204673 32 H 2.789595 2.388895 6.068035 3.304289 4.042031 33 H 3.266897 3.868571 7.410849 2.536359 2.078908 34 H 3.216449 2.282514 6.429529 3.350099 2.061162 35 H 4.400095 4.970328 6.903393 2.508308 5.191469 36 H 4.818926 3.955228 5.429825 3.119893 5.134189 37 H 3.892171 4.677707 7.063564 3.836412 5.915738 38 H 5.159668 4.537291 6.320801 0.973346 2.547338 39 H 6.418629 4.489401 4.494742 2.348036 3.910101 40 H 6.953089 2.580265 2.608275 5.832339 4.986286 41 H 8.325535 5.190410 2.590189 4.773601 5.424360 42 H 5.676787 2.968604 5.834059 4.872651 2.128624 43 H 2.451554 6.817867 11.089243 6.079596 6.629747 44 H 7.964980 5.997293 6.592023 4.683326 3.127458 45 H 4.424567 8.705445 12.639158 6.988555 8.072491 46 H 4.904312 7.432759 10.098181 3.922647 6.118291 47 H 6.775135 10.868897 14.499792 8.468430 9.800145 48 H 7.116327 9.899352 12.364258 6.201322 8.286064 6 7 8 9 10 6 N 0.000000 7 N 5.224807 0.000000 8 N 7.049307 2.253827 0.000000 9 N 7.614702 10.958417 13.049579 0.000000 10 C 3.212561 2.969936 4.411951 10.373970 0.000000 11 C 2.488154 4.469119 5.834383 10.046551 1.555593 12 C 3.590206 2.427638 3.601581 10.458222 1.547724 13 C 4.647532 3.294180 4.151059 11.797237 1.531818 14 C 2.992291 5.402928 6.896071 10.062421 2.546721 15 C 1.296247 4.945919 6.476147 8.869244 2.534386 16 C 5.514489 4.082365 4.242811 12.910873 2.561648 17 C 5.450075 3.619748 4.526169 12.159804 2.551252 18 C 1.380626 6.098150 7.852313 6.862653 4.404753 19 C 6.839937 4.972636 4.702305 14.200869 3.854669 20 C 6.787327 4.588568 4.960688 13.510223 3.842386 21 C 6.100799 2.198876 1.322750 12.516147 3.526175 22 C 2.315741 6.492993 7.947658 7.761995 4.759999 23 C 7.360902 5.158283 5.022407 14.445674 4.320819 24 C 2.460518 6.874318 8.790663 5.387767 5.526445 25 C 6.532113 1.322009 1.355502 12.110824 4.072686 26 C 3.739735 8.072530 9.901655 4.831520 6.815101 27 C 2.841784 6.697635 8.795058 4.832427 5.588184 28 C 4.877888 8.964682 10.882491 3.509045 7.920825 29 C 4.226074 7.744809 9.882808 3.508933 6.889161 30 C 5.070861 8.817220 10.873005 2.595999 7.951738 31 C 6.474840 9.976643 12.058173 1.158023 9.281875 32 H 3.328665 4.933889 5.913576 10.941132 2.140853 33 H 3.033934 2.720940 4.204938 9.487086 2.159551 34 H 3.995559 3.302476 3.914499 11.065415 2.200596 35 H 2.751198 5.336751 7.093568 9.271119 2.809734 36 H 4.032202 5.491673 6.787316 11.024456 2.768889 37 H 3.215356 6.409062 7.848825 10.085326 3.494321 38 H 3.797852 2.055207 4.152946 9.740320 1.936727 39 H 5.212498 3.577066 4.908163 11.445803 2.724766 40 H 7.582950 5.776267 5.184038 15.051440 4.715226 41 H 7.523454 5.203286 5.605526 13.909309 4.717900 42 H 6.400227 3.226300 2.155050 13.071900 3.916514 43 H 3.358605 7.323520 8.675134 7.725177 5.770465 44 H 7.265461 2.101903 2.150913 12.360088 4.910852 45 H 4.092382 8.463932 10.135129 5.635984 7.100231 46 H 2.469281 5.932046 8.091492 5.651793 4.804697 47 H 5.842715 9.921815 11.777467 3.488639 8.902070 48 H 4.861388 7.892920 10.093884 3.487857 7.223498 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489776 0.000000 16 C 3.167442 3.064903 1.393609 3.842075 4.493777 17 C 3.548180 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423692 5.880131 4.269739 2.216338 19 C 4.441379 4.372716 2.449588 4.855467 5.829070 20 C 4.722693 4.816542 2.436769 4.643051 6.144650 21 C 4.797879 2.528004 3.431139 6.003083 5.393367 22 C 3.914127 4.505167 6.161816 4.777065 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512453 24 C 4.939840 5.570881 7.019269 5.312009 3.585224 25 C 5.598228 3.473735 4.010456 6.515850 6.179949 26 C 6.159166 6.716627 8.316783 6.568936 4.720253 27 C 5.224677 5.822160 7.024033 5.364098 4.127373 28 C 7.354161 7.855873 9.422001 7.643040 5.971355 29 C 6.588026 7.103761 8.298203 6.631046 5.513023 30 C 7.537123 8.023606 9.412980 7.668833 6.301246 31 C 8.921037 9.361490 10.721538 8.980820 7.721404 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641989 34 H 2.721568 1.089888 2.897711 4.203726 3.032328 35 H 2.160379 4.171546 3.510876 1.090479 2.737329 36 H 2.170091 4.239872 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722552 38 H 3.227403 2.449601 2.686445 3.765761 3.750084 39 H 3.734347 3.917319 2.133453 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647466 6.479543 41 H 5.603598 5.735988 3.423553 5.339168 6.998870 42 H 4.941866 2.860904 3.751934 6.230061 5.527923 43 H 4.948928 5.362898 7.158455 5.825832 3.494337 44 H 6.457741 4.456822 4.797712 7.243012 7.037705 45 H 6.334164 6.887252 8.583453 6.863052 4.839214 46 H 4.580010 5.212653 6.172597 4.622340 3.727314 47 H 8.291479 8.764185 10.409947 8.611870 6.866469 48 H 7.059698 7.540650 8.549381 6.971631 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633798 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401569 4.185865 6.868523 4.128860 4.805671 22 C 6.651428 7.246895 1.368359 8.006978 8.521086 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910264 7.745735 1.475051 9.257616 9.116914 25 C 4.533767 4.154339 7.383657 5.130470 4.786732 26 C 9.125245 9.106571 2.508085 10.486777 10.473630 27 C 8.098366 7.515902 2.484279 9.394683 8.888338 28 C 10.321115 10.100873 3.778925 11.674094 11.479339 29 C 9.421804 8.687390 3.763701 10.699787 10.047161 30 C 10.453320 9.913215 4.266678 11.770249 11.286013 31 C 11.807301 11.138913 5.704638 13.108799 12.500368 32 H 2.765816 3.845691 4.315068 3.985490 4.810483 33 H 4.123062 4.471048 3.658266 5.449168 5.722677 34 H 2.942118 4.210395 4.678866 4.230089 5.210259 35 H 4.552814 3.775094 4.070736 5.569219 4.934513 36 H 3.383039 2.957973 5.335180 4.158130 3.802927 37 H 4.575417 4.589121 4.290360 5.533031 5.540163 38 H 3.962985 2.852512 4.917313 5.013085 4.166522 39 H 3.354954 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334817 4.693990 7.093379 3.996988 5.205248 43 H 7.566887 8.281942 2.213607 8.913897 9.544532 44 H 5.408039 4.673709 8.124523 5.877127 5.189391 45 H 9.248800 9.498299 2.735454 10.613627 10.840185 46 H 7.329456 6.550627 2.673134 8.580897 7.912114 47 H 11.257265 11.134361 4.655281 12.619159 12.511497 48 H 9.760932 8.771212 4.633783 10.983273 10.096123 21 22 23 24 25 21 C 0.000000 22 C 6.836484 0.000000 23 C 4.756779 8.825574 0.000000 24 C 7.932650 2.536753 9.768170 0.000000 25 C 2.091380 7.701600 5.218109 8.161539 0.000000 26 C 9.016723 3.022856 11.071969 1.401331 9.327199 27 C 8.097662 3.766670 9.713776 1.400830 7.978338 28 C 10.092674 4.404632 12.174692 2.421930 10.200920 29 C 9.278214 4.948044 10.948599 2.421955 8.979430 30 C 10.209942 5.203193 12.118230 2.791768 10.042112 31 C 11.472117 6.616980 13.395275 4.229744 11.160834 32 H 4.769908 4.230655 4.837877 5.697189 5.924881 33 H 3.245939 3.816556 6.102169 4.690345 3.888580 34 H 2.642890 4.443050 5.188467 5.969766 4.134629 35 H 6.321154 4.869404 5.695649 4.862487 6.510620 36 H 5.984880 5.798551 4.303497 6.374881 6.461482 37 H 6.875291 4.678231 5.931024 5.331028 7.535733 38 H 3.771037 5.621922 5.057839 5.622005 3.251369 39 H 4.681268 7.217055 3.372359 7.354218 4.239328 40 H 4.580721 8.523525 2.163012 9.986183 5.828804 41 H 5.642695 9.388624 2.141469 9.781376 5.301368 42 H 1.081183 6.860316 4.882244 8.271651 3.152297 43 H 7.556115 1.079913 9.796090 2.941715 8.487523 44 H 3.135697 8.551180 5.751585 8.773847 1.080495 45 H 9.161814 2.727317 11.317069 2.161938 9.694236 46 H 7.451977 4.030734 8.802821 2.146602 7.216267 47 H 10.967374 5.068595 13.169412 3.406316 11.137920 48 H 9.607086 5.890271 11.100375 3.406658 9.083172 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805633 6.152149 8.075708 7.531154 8.391603 33 H 5.791035 4.968444 6.890056 6.212643 7.070257 34 H 7.000905 6.436827 8.233043 7.758006 8.565572 35 H 6.182750 4.661324 7.123056 5.844596 6.977072 36 H 7.650641 6.348541 8.708082 7.583946 8.677961 37 H 6.461582 5.534718 7.555143 6.775401 7.690791 38 H 6.961085 5.265356 7.823518 6.355096 7.558975 39 H 8.745039 6.945274 9.631411 8.024831 9.310718 40 H 11.157124 10.229979 12.392812 11.561916 12.577253 41 H 11.162611 9.422454 12.094651 10.502264 11.793795 42 H 9.285951 8.598115 10.441567 9.833394 10.689208 43 H 2.916443 4.304134 4.247120 5.302365 5.277106 44 H 9.946204 8.446642 10.719087 9.338734 10.440320 45 H 1.084520 3.404000 2.134006 3.875263 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395789 3.329844 0.000000 34 H 9.944205 2.562703 1.782589 0.000000 35 H 8.225660 3.061660 4.268073 4.699099 0.000000 36 H 9.962466 2.502750 4.747442 4.522412 1.777525 37 H 9.003397 2.488263 4.908821 4.831631 1.774765 38 H 8.739325 4.038688 2.567067 3.506803 3.449902 39 H 10.467701 4.299866 4.513671 4.670840 3.444436 40 H 13.942295 4.520553 6.127526 4.696458 6.455542 41 H 12.944053 5.784573 6.577343 6.217748 5.485598 42 H 11.998106 4.678496 3.636799 2.534850 6.706995 43 H 6.619217 5.166828 4.631564 5.204896 5.931997 44 H 11.470894 6.865008 4.778155 5.186414 7.124643 45 H 4.587411 6.826067 5.996251 7.005354 6.638190 46 H 4.600929 5.591847 4.464306 5.936635 3.820922 47 H 2.674191 8.951245 7.785126 9.073374 8.137787 48 H 2.673170 8.067482 6.697976 8.297743 6.073051 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800759 0.000000 39 H 3.093380 4.631358 2.391061 0.000000 40 H 4.977878 6.202301 5.988739 4.955757 0.000000 41 H 4.459621 6.229430 4.725967 2.502005 4.297544 42 H 6.205808 6.991653 4.582239 5.346678 4.211612 43 H 6.842891 5.655446 6.600209 8.272014 9.364269 44 H 7.148114 8.296821 3.768502 4.600382 6.604084 45 H 7.950525 6.661233 7.481549 9.248919 11.196151 46 H 5.532209 4.945260 4.343646 5.923221 9.467826 47 H 9.688456 8.460692 8.857956 10.691083 13.300763 48 H 7.839302 7.199142 6.447277 8.003384 11.901963 41 42 43 44 45 41 H 0.000000 42 H 6.128396 0.000000 43 H 10.430958 7.511414 0.000000 44 H 5.504403 4.168697 9.340410 0.000000 45 H 11.600741 9.309245 2.267622 10.392545 0.000000 46 H 8.400481 8.019795 4.773691 7.652986 4.295278 47 H 13.147826 11.269479 4.703310 11.666570 2.461432 48 H 10.446677 10.252825 6.322208 9.327925 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557815673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000690 -0.000003251 -0.000001985 2 9 0.000000500 -0.000002434 -0.000000128 3 9 -0.000000205 0.000001286 0.000000527 4 8 -0.000000328 0.000001401 0.000000663 5 7 -0.000000039 -0.000001092 0.000003045 6 7 -0.000000014 -0.000000292 -0.000001469 7 7 -0.000000240 0.000000299 0.000003711 8 7 0.000000032 -0.000001264 0.000005364 9 7 -0.000000517 0.000002742 -0.000000921 10 6 0.000000103 0.000000005 0.000000226 11 6 0.000000203 -0.000000405 -0.000001549 12 6 0.000000216 -0.000001507 0.000001446 13 6 0.000000045 0.000000402 0.000000341 14 6 -0.000000011 0.000001023 -0.000002758 15 6 0.000000438 -0.000000996 -0.000001739 16 6 0.000000072 -0.000000921 0.000000179 17 6 -0.000000521 0.000001938 0.000000422 18 6 0.000000309 -0.000001124 -0.000001765 19 6 -0.000000009 -0.000000610 0.000000031 20 6 -0.000000506 0.000002245 0.000000733 21 6 -0.000000039 -0.000001930 0.000003951 22 6 0.000000636 -0.000002725 -0.000001797 23 6 -0.000000180 0.000000993 0.000000441 24 6 0.000000243 -0.000000320 -0.000001475 25 6 -0.000000319 -0.000000014 0.000005243 26 6 0.000000292 -0.000001119 -0.000001893 27 6 -0.000000221 0.000001307 -0.000001005 28 6 0.000000116 -0.000000369 -0.000001657 29 6 -0.000000384 0.000002098 -0.000000883 30 6 -0.000000174 0.000001292 -0.000001254 31 6 -0.000000191 0.000002134 -0.000001145 32 1 0.000000361 -0.000001437 -0.000001946 33 1 0.000000149 -0.000001409 0.000001576 34 1 0.000000414 -0.000002599 0.000001028 35 1 -0.000000236 0.000002012 -0.000002395 36 1 -0.000000128 0.000001478 -0.000002734 37 1 0.000000120 0.000000673 -0.000004040 38 1 -0.000000421 0.000001553 0.000001886 39 1 -0.000000582 0.000002912 0.000000786 40 1 0.000000331 -0.000001601 -0.000000028 41 1 -0.000000700 0.000003485 0.000000932 42 1 0.000000399 -0.000003136 0.000003381 43 1 0.000000861 -0.000003727 -0.000001987 44 1 -0.000000569 0.000001028 0.000006184 45 1 0.000000592 -0.000002350 -0.000002351 46 1 -0.000000322 0.000001929 -0.000000701 47 1 0.000000341 -0.000000959 -0.000002040 48 1 -0.000000607 0.000003357 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001693 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 0.000000055 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -3.05D-11 DEPred=-4.77D-12 R= 6.39D+00 Trust test= 6.39D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00265 0.00358 0.00467 0.00548 Eigenvalues --- 0.00802 0.00965 0.01286 0.01490 0.01503 Eigenvalues --- 0.01585 0.01817 0.01920 0.02090 0.02102 Eigenvalues --- 0.02148 0.02154 0.02184 0.02188 0.02195 Eigenvalues --- 0.02199 0.02207 0.02215 0.02238 0.02242 Eigenvalues --- 0.02267 0.02275 0.02282 0.02309 0.02472 Eigenvalues --- 0.02501 0.02539 0.02769 0.02820 0.04056 Eigenvalues --- 0.04883 0.05121 0.05369 0.05640 0.05688 Eigenvalues --- 0.05724 0.05832 0.06684 0.07032 0.07080 Eigenvalues --- 0.07812 0.08469 0.08653 0.09234 0.12454 Eigenvalues --- 0.14273 0.14911 0.15740 0.15960 0.15981 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16028 0.16046 0.16092 0.16281 0.17288 Eigenvalues --- 0.17691 0.19600 0.20494 0.20511 0.22100 Eigenvalues --- 0.22465 0.22750 0.23291 0.23840 0.24085 Eigenvalues --- 0.24288 0.24624 0.24903 0.24994 0.25013 Eigenvalues --- 0.25438 0.25781 0.25982 0.27136 0.27730 Eigenvalues --- 0.28250 0.29046 0.29833 0.30950 0.31544 Eigenvalues --- 0.32640 0.33797 0.33950 0.34147 0.34560 Eigenvalues --- 0.34567 0.34632 0.34839 0.34952 0.35195 Eigenvalues --- 0.35477 0.35505 0.35544 0.35618 0.35642 Eigenvalues --- 0.35670 0.35752 0.35910 0.36124 0.36372 Eigenvalues --- 0.37445 0.39919 0.41116 0.42031 0.42515 Eigenvalues --- 0.42921 0.43356 0.44315 0.45948 0.46070 Eigenvalues --- 0.46675 0.46806 0.47300 0.47509 0.47682 Eigenvalues --- 0.48076 0.49442 0.49501 0.50415 0.52457 Eigenvalues --- 0.52902 0.53257 0.54928 0.56641 0.60494 Eigenvalues --- 0.64056 0.65889 1.29735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.71767660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16864756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A79 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13811 0.00000 0.00000 0.00001 0.00001 -3.13810 D3 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12654 -0.00000 0.00000 0.00001 0.00001 3.12655 D5 -2.89925 0.00000 0.00000 -0.00000 -0.00000 -2.89926 D6 -0.82039 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D7 1.30180 -0.00000 0.00000 -0.00000 -0.00000 1.30179 D8 3.02892 0.00000 0.00000 -0.00000 -0.00000 3.02892 D9 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 0.00000 0.00000 0.00000 0.00000 -1.02003 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.799547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551668 2.612934 2 9 0 -3.555103 -0.922808 1.741021 3 9 0 -6.939254 -0.986332 -1.489697 4 8 0 -0.783659 0.305901 -1.222779 5 7 0 -2.202659 2.004551 0.783904 6 7 0 1.568931 -1.037421 0.238783 7 7 0 -1.993804 2.742338 -0.326028 8 7 0 -3.828354 3.466521 0.764717 9 7 0 8.696014 0.782061 -1.730444 10 6 0 -1.506523 -0.179906 -0.117323 11 6 0 -0.867713 -1.538436 0.290339 12 6 0 -1.386791 0.833839 1.046049 13 6 0 -2.976338 -0.397632 -0.489752 14 6 0 -0.783186 -2.491321 -0.904682 15 6 0 0.498403 -1.350274 0.899350 16 6 0 -3.934559 -0.763538 0.453684 17 6 0 -3.420671 -0.238460 -1.802996 18 6 0 2.668656 -0.933055 1.066939 19 6 0 -5.270122 -0.967431 0.153961 20 6 0 -4.752577 -0.434086 -2.157533 21 6 0 -3.305250 2.438805 1.412660 22 6 0 2.415550 -1.174336 2.389863 23 6 0 -5.652258 -0.795291 -1.167874 24 6 0 3.973394 -0.574190 0.479870 25 6 0 -2.992462 3.607956 -0.292954 26 6 0 5.157642 -0.666627 1.223336 27 6 0 4.033525 -0.131430 -0.847787 28 6 0 6.374786 -0.316661 0.660813 29 6 0 5.246258 0.219541 -1.421623 30 6 0 6.420268 0.128630 -0.665916 31 6 0 7.680868 0.490571 -1.255545 32 1 0 -1.519942 -1.970050 1.056752 33 1 0 -0.342297 1.143730 1.130163 34 1 0 -1.717406 0.407335 1.992962 35 1 0 -0.124243 -2.073185 -1.666325 36 1 0 -1.773023 -2.650710 -1.338328 37 1 0 -0.383655 -3.455792 -0.584246 38 1 0 -1.025749 1.241048 -1.342334 39 1 0 -2.695434 0.037646 -2.559354 40 1 0 -5.980281 -1.247153 0.921825 41 1 0 -5.094463 -0.311532 -3.178031 42 1 0 -3.673170 1.985829 2.322828 43 1 0 3.094752 -1.143907 3.228893 44 1 0 -3.114150 4.364725 -1.054506 45 1 0 5.135024 -1.025770 2.246413 46 1 0 3.116509 -0.064209 -1.421068 47 1 0 7.289134 -0.391379 1.238449 48 1 0 5.289841 0.564380 -2.448602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531812 4.239662 6.295431 0.000000 5 N 4.975184 3.363719 6.045657 2.987599 0.000000 6 N 2.561260 5.340935 8.682135 3.078207 4.876027 7 N 5.885888 4.488166 6.301950 2.864409 1.349036 8 N 7.044493 4.504890 5.881154 4.817657 2.186460 9 N 9.345425 12.847083 15.736797 9.505191 11.251556 10 C 3.802657 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351138 2.387084 3.818173 12 C 3.569624 2.875825 6.369684 2.406256 1.450836 13 C 4.989721 2.363710 4.129305 2.416635 2.826882 14 C 3.953375 4.140471 6.364308 2.815251 5.007903 15 C 1.744671 4.161977 7.820405 2.981615 4.308586 16 C 5.224515 1.351514 3.585325 3.725909 3.281896 17 C 6.219249 3.611988 3.610803 2.754416 3.634103 18 C 2.535090 6.260166 9.942392 4.323922 5.695555 19 C 6.535730 2.337101 2.342641 4.862626 4.317272 20 C 7.373149 4.107494 2.352134 4.144111 4.593591 21 C 5.819583 3.386841 5.775918 4.225310 1.341499 22 C 1.715362 6.011071 10.129101 5.047497 5.832005 23 C 7.479772 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641355 11.096619 5.128658 6.699699 25 C 7.008953 4.998143 6.173883 4.080068 2.086701 26 C 4.698799 8.731871 12.401518 6.498334 7.842342 27 C 4.972763 8.057014 11.024735 4.851509 6.790789 28 C 6.074041 10.006846 13.503215 7.428246 8.886830 29 C 6.290232 9.421849 12.245222 6.033813 7.971008 30 C 6.756130 10.315372 13.431254 7.227592 8.942926 31 C 8.189865 11.714269 14.696395 8.466605 10.204684 32 H 2.789596 2.388895 6.068035 3.304289 4.042030 33 H 3.266886 3.868572 7.410848 2.536354 2.078907 34 H 3.216432 2.282517 6.429535 3.350099 2.061162 35 H 4.400099 4.970329 6.903392 2.508308 5.191470 36 H 4.818930 3.955230 5.429826 3.119895 5.134190 37 H 3.892180 4.677709 7.063565 3.836412 5.915738 38 H 5.159662 4.537288 6.320797 0.973346 2.547340 39 H 6.418625 4.489401 4.494741 2.348037 3.910104 40 H 6.953087 2.580266 2.608274 5.832339 4.986284 41 H 8.325532 5.190410 2.590189 4.773601 5.424362 42 H 5.676768 2.968604 5.834072 4.872654 2.128624 43 H 2.451552 6.817861 11.089238 6.079588 6.629730 44 H 7.964968 5.997283 6.592011 4.683328 3.127457 45 H 4.424565 8.705419 12.639155 6.988522 8.072382 46 H 4.904318 7.432792 10.098187 3.922704 6.118432 47 H 6.775133 10.868877 14.499785 8.468402 9.800062 48 H 7.116333 9.899379 12.364261 6.201359 8.286177 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049311 2.253827 0.000000 9 N 7.614702 10.958435 13.049596 0.000000 10 C 3.212563 2.969934 4.411952 10.373972 0.000000 11 C 2.488154 4.469118 5.834382 10.046550 1.555593 12 C 3.590208 2.427638 3.601581 10.458230 1.547724 13 C 4.647534 3.294175 4.151060 11.797237 1.531818 14 C 2.992288 5.402927 6.896073 10.062413 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514490 4.082358 4.242808 12.910875 2.561648 17 C 5.450076 3.619743 4.526173 12.159802 2.551252 18 C 1.380626 6.098148 7.852308 6.862654 4.404750 19 C 6.839938 4.972628 4.702302 14.200869 3.854669 20 C 6.787327 4.588562 4.960692 13.510219 3.842386 21 C 6.100802 2.198877 1.322750 12.516160 3.526176 22 C 2.315741 6.492981 7.947640 7.762000 4.759993 23 C 7.360902 5.158275 5.022407 14.445672 4.320819 24 C 2.460518 6.874321 8.790663 5.387768 5.526445 25 C 6.532120 1.322008 1.355502 12.110844 4.072685 26 C 3.739743 8.072469 9.901584 4.831520 6.815083 27 C 2.841773 6.697721 8.795144 4.832428 5.588207 28 C 4.877894 8.964633 10.882432 3.509046 7.920810 29 C 4.226066 7.744891 9.882891 3.508934 6.889180 30 C 5.070860 8.817234 10.873016 2.595999 7.951740 31 C 6.474839 9.976659 12.058188 1.158023 9.281876 32 H 3.328665 4.933886 5.913574 10.941131 2.140852 33 H 3.033937 2.720941 4.204938 9.487094 2.159550 34 H 3.995557 3.302476 3.914499 11.065419 2.200597 35 H 2.751196 5.336751 7.093570 9.271110 2.809735 36 H 4.032200 5.491672 6.787319 11.024447 2.768890 37 H 3.215352 6.409062 7.848826 10.085314 3.494321 38 H 3.797857 2.055208 4.152949 9.740327 1.936726 39 H 5.212500 3.577064 4.908170 11.445800 2.724767 40 H 7.582951 5.776259 5.184033 15.051442 4.715227 41 H 7.523454 5.203281 5.605532 13.909304 4.717900 42 H 6.400227 3.226300 2.155050 13.071908 3.916517 43 H 3.358605 7.323507 8.675113 7.725187 5.770458 44 H 7.265469 2.101903 2.150914 12.360112 4.910850 45 H 4.092399 8.463821 10.135000 5.635983 7.100202 46 H 2.469260 5.932210 8.091651 5.651793 4.804743 47 H 5.842724 9.921729 11.777366 3.488639 8.902045 48 H 4.861376 7.893054 10.094023 3.487858 7.223529 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489776 0.000000 16 C 3.167443 3.064904 1.393609 3.842076 4.493777 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423687 5.880130 4.269741 2.216338 19 C 4.441379 4.372717 2.449588 4.855468 5.829070 20 C 4.722693 4.816543 2.436770 4.643051 6.144650 21 C 4.797879 2.528004 3.431141 6.003085 5.393365 22 C 3.914127 4.505153 6.161811 4.777069 2.434756 23 C 5.056730 5.074419 2.789001 5.162717 6.512453 24 C 4.939840 5.570879 7.019268 5.312008 3.585225 25 C 5.598226 3.473735 4.010452 6.515850 6.179949 26 C 6.159176 6.716580 8.316770 6.568973 4.720260 27 C 5.224666 5.822215 7.024047 5.364049 4.127366 28 C 7.354168 7.855835 9.421989 7.643068 5.971360 29 C 6.588015 7.103810 8.298215 6.631003 5.513018 30 C 7.537122 8.023610 9.412980 7.668827 6.301246 31 C 8.921035 9.361496 10.721538 8.980812 7.721404 32 H 1.095026 2.807070 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189102 2.641989 34 H 2.721567 1.089888 2.897715 4.203726 3.032324 35 H 2.160379 4.171545 3.510876 1.090479 2.737329 36 H 2.170091 4.239872 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722552 38 H 3.227403 2.449602 2.686442 3.765762 3.750085 39 H 3.734347 3.917321 2.133454 3.576354 4.908110 40 H 5.159648 5.044414 3.426063 5.647467 6.479544 41 H 5.603597 5.735989 3.423553 5.339168 6.998869 42 H 4.941866 2.860904 3.751942 6.230064 5.527919 43 H 4.948927 5.362883 7.158448 5.825836 3.494336 44 H 6.457739 4.456821 4.797706 7.243011 7.037706 45 H 6.334185 6.887168 8.583434 6.863121 4.839228 46 H 4.579987 5.212760 6.172625 4.622245 3.727302 47 H 8.291490 8.764123 10.409930 8.611917 6.866476 48 H 7.059682 7.540730 8.549402 6.971560 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633798 6.767488 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401569 4.185872 6.868517 4.128861 4.805678 22 C 6.651424 7.246890 1.368359 8.006974 8.521081 23 C 2.362402 2.386089 8.616900 1.386689 1.385395 24 C 7.910264 7.745734 1.475051 9.257616 9.116913 25 C 4.533760 4.154336 7.383654 5.130461 4.786727 26 C 9.125234 9.106562 2.508086 10.486769 10.473624 27 C 8.098380 7.515910 2.484279 9.394692 8.888342 28 C 10.321105 10.100864 3.778926 11.674087 11.479333 29 C 9.421817 8.687397 3.763702 10.699795 10.047163 30 C 10.453321 9.913213 4.266680 11.770250 11.286011 31 C 11.807303 11.138911 5.704639 13.108799 12.500365 32 H 2.765816 3.845690 4.315069 3.985490 4.810482 33 H 4.123063 4.471047 3.658260 5.449168 5.722676 34 H 2.942124 4.210399 4.678857 4.230095 5.210265 35 H 4.552815 3.775093 4.070738 5.569220 4.934512 36 H 3.383040 2.957974 5.335182 4.158131 3.802928 37 H 4.575418 4.589122 4.290363 5.533033 5.540164 38 H 3.962982 2.852509 4.917311 5.013082 4.166518 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153606 3.872172 8.655856 1.082675 3.413323 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334823 4.694001 7.093370 3.996997 5.205261 43 H 7.566881 8.281936 2.213609 8.913892 9.544527 44 H 5.408030 4.673703 8.124522 5.877116 5.189382 45 H 9.248783 9.498288 2.735457 10.613615 10.840178 46 H 7.329483 6.550645 2.673133 8.580915 7.912124 47 H 11.257249 11.134347 4.655281 12.619147 12.511488 48 H 9.760952 8.771224 4.633783 10.983287 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836466 0.000000 23 C 4.756783 8.825571 0.000000 24 C 7.932648 2.536755 9.768169 0.000000 25 C 2.091380 7.701586 5.218101 8.161541 0.000000 26 C 9.016657 3.022850 11.071964 1.401331 9.327132 27 C 8.097737 3.766679 9.713781 1.400830 7.978430 28 C 10.092620 4.404630 12.174686 2.421930 10.200864 29 C 9.278286 4.948053 10.948603 2.421956 8.979519 30 C 10.209951 5.203198 12.118229 2.791769 10.042127 31 C 11.472128 6.616984 13.395274 4.229745 11.160853 32 H 4.769906 4.230656 4.837877 5.697189 5.924878 33 H 3.245939 3.816542 6.102169 4.690343 3.888580 34 H 2.642891 4.443033 5.188473 5.969761 4.134629 35 H 6.321156 4.869408 5.695649 4.862486 6.510621 36 H 5.984883 5.798555 4.303498 6.374880 6.461481 37 H 6.875291 4.678239 5.931025 5.331027 7.535732 38 H 3.771040 5.621914 5.057835 5.622006 3.251371 39 H 4.681275 7.217050 3.372359 7.354216 4.239328 40 H 4.580721 8.523522 2.163012 9.986184 5.828793 41 H 5.642703 9.388620 2.141469 9.781374 5.301365 42 H 1.081183 6.860295 4.882256 8.271646 3.152297 43 H 7.556093 1.079913 9.796084 2.941720 8.487507 44 H 3.135697 8.551167 5.751574 8.773852 1.080495 45 H 9.161694 2.727303 11.317063 2.161939 9.694113 46 H 7.452119 4.030747 8.802832 2.146602 7.216436 47 H 10.967281 5.068589 13.169402 3.406316 11.137823 48 H 9.607206 5.890282 11.100382 3.406658 9.083321 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805645 6.152137 8.075717 7.531144 8.391602 33 H 5.790976 4.968514 6.890010 6.212703 7.070263 34 H 7.000858 6.436872 8.233005 7.758046 8.565574 35 H 6.182787 4.661271 7.123084 5.844549 6.977064 36 H 7.650675 6.348496 8.708108 7.583904 8.677955 37 H 6.461638 5.534646 7.555186 6.775337 7.690781 38 H 6.961050 5.265408 7.823489 6.355142 7.558981 39 H 8.745030 6.945282 9.631402 8.024836 9.310715 40 H 11.157117 10.229989 12.392806 11.561926 12.577254 41 H 11.162607 9.422454 12.094645 10.502263 11.793791 42 H 9.285885 8.598182 10.441512 9.833457 10.689213 43 H 2.916432 4.304152 4.247116 5.302384 5.277115 44 H 9.946136 8.446739 10.719031 9.338830 10.440337 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395796 3.329845 0.000000 34 H 9.944208 2.562702 1.782589 0.000000 35 H 8.225651 3.061660 4.268071 4.699099 0.000000 36 H 9.962457 2.502750 4.747442 4.522414 1.777525 37 H 9.003385 2.488263 4.908820 4.831630 1.774765 38 H 8.739332 4.038688 2.567065 3.506804 3.449902 39 H 10.467698 4.299866 4.513669 4.670845 3.444435 40 H 13.942296 4.520554 6.127528 4.696464 6.455543 41 H 12.944049 5.784572 6.577341 6.217754 5.485597 42 H 11.998113 4.678495 3.636798 2.534851 6.706997 43 H 6.619227 5.166828 4.631549 5.204876 5.932001 44 H 11.470915 6.865005 4.778155 5.186414 7.124644 45 H 4.587409 6.826092 5.996147 7.005271 6.638258 46 H 4.600929 5.591825 4.464440 5.936723 3.820812 47 H 2.674192 8.951259 7.785051 9.073312 8.137834 48 H 2.673171 8.067465 6.698073 8.297811 6.072973 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800759 0.000000 39 H 3.093381 4.631359 2.391059 0.000000 40 H 4.977879 6.202303 5.988736 4.955757 0.000000 41 H 4.459622 6.229431 4.725963 2.502005 4.297543 42 H 6.205813 6.991654 4.582243 5.346689 4.211620 43 H 6.842894 5.655454 6.600201 8.272008 9.364265 44 H 7.148112 8.296821 3.768504 4.600380 6.604071 45 H 7.950592 6.661340 7.481490 9.248909 11.196140 46 H 5.532121 4.945124 4.343753 5.923238 9.467845 47 H 9.688501 8.460765 8.857908 10.691070 13.300751 48 H 7.839232 7.199039 6.447354 8.003395 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128409 0.000000 43 H 10.430953 7.511389 0.000000 44 H 5.504396 4.168697 9.340396 0.000000 45 H 11.600738 9.309127 2.267583 10.392419 0.000000 46 H 8.400485 8.019922 4.773715 7.653165 4.295278 47 H 13.147820 11.269388 4.703297 11.666469 2.461429 48 H 10.446677 10.252932 6.322231 9.328086 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7559293556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2501 997. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000558 -0.000003017 -0.000002020 2 9 0.000000438 -0.000002426 -0.000000253 3 9 -0.000000406 0.000001256 0.000000469 4 8 -0.000000287 0.000001319 0.000000519 5 7 -0.000000215 -0.000001300 0.000003077 6 7 0.000000099 -0.000000272 -0.000001391 7 7 -0.000000299 0.000000193 0.000003846 8 7 -0.000000120 -0.000001330 0.000005048 9 7 -0.000000523 0.000002715 -0.000000926 10 6 0.000000130 0.000000023 0.000000387 11 6 0.000000262 -0.000000550 -0.000001504 12 6 0.000000282 -0.000001327 0.000001406 13 6 -0.000000242 0.000000303 0.000000242 14 6 -0.000000066 0.000001018 -0.000002759 15 6 0.000000345 -0.000000997 -0.000001737 16 6 0.000000317 -0.000000860 0.000000222 17 6 -0.000000408 0.000001936 0.000000597 18 6 0.000000237 -0.000000989 -0.000001656 19 6 -0.000000058 -0.000000594 -0.000000025 20 6 -0.000000505 0.000002235 0.000000644 21 6 0.000000400 -0.000001848 0.000003886 22 6 0.000000750 -0.000002862 -0.000001847 23 6 -0.000000011 0.000001001 0.000000600 24 6 0.000000183 -0.000000346 -0.000001513 25 6 -0.000000339 0.000000242 0.000005452 26 6 0.000000397 -0.000001083 -0.000001943 27 6 -0.000000186 0.000001356 -0.000001046 28 6 0.000000117 -0.000000365 -0.000001830 29 6 -0.000000322 0.000002105 -0.000000749 30 6 -0.000000171 0.000001247 -0.000001189 31 6 -0.000000297 0.000002159 -0.000001116 32 1 0.000000389 -0.000001486 -0.000001939 33 1 0.000000192 -0.000001408 0.000001677 34 1 0.000000366 -0.000002601 0.000000968 35 1 -0.000000232 0.000002013 -0.000002416 36 1 -0.000000122 0.000001484 -0.000002747 37 1 0.000000113 0.000000672 -0.000004060 38 1 -0.000000391 0.000001592 0.000001882 39 1 -0.000000576 0.000002909 0.000000814 40 1 0.000000351 -0.000001607 0.000000019 41 1 -0.000000712 0.000003486 0.000000912 42 1 0.000000317 -0.000003166 0.000003379 43 1 0.000000890 -0.000003759 -0.000002054 44 1 -0.000000601 0.000001014 0.000006184 45 1 0.000000584 -0.000002457 -0.000002314 46 1 -0.000000312 0.000001981 -0.000000696 47 1 0.000000310 -0.000001008 -0.000002057 48 1 -0.000000626 0.000003398 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001695 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 0.000000049 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= -4.41D-11 DEPred=-3.80D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00266 0.00335 0.00464 0.00554 Eigenvalues --- 0.00799 0.00966 0.01283 0.01485 0.01505 Eigenvalues --- 0.01597 0.01817 0.01926 0.02091 0.02102 Eigenvalues --- 0.02148 0.02154 0.02184 0.02188 0.02194 Eigenvalues --- 0.02200 0.02208 0.02215 0.02238 0.02246 Eigenvalues --- 0.02267 0.02275 0.02282 0.02309 0.02482 Eigenvalues --- 0.02505 0.02541 0.02774 0.02825 0.04055 Eigenvalues --- 0.04888 0.05121 0.05369 0.05640 0.05694 Eigenvalues --- 0.05724 0.05829 0.06691 0.07019 0.07052 Eigenvalues --- 0.07811 0.08439 0.08697 0.09240 0.12456 Eigenvalues --- 0.14308 0.14996 0.15779 0.15951 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16029 0.16049 0.16092 0.16272 0.17279 Eigenvalues --- 0.17663 0.19573 0.20513 0.20904 0.22100 Eigenvalues --- 0.22473 0.22750 0.23272 0.23815 0.24095 Eigenvalues --- 0.24276 0.24620 0.24898 0.24987 0.25001 Eigenvalues --- 0.25417 0.25800 0.25976 0.27118 0.27713 Eigenvalues --- 0.28302 0.29122 0.29879 0.30949 0.31554 Eigenvalues --- 0.32663 0.33795 0.33971 0.34132 0.34559 Eigenvalues --- 0.34570 0.34637 0.34847 0.34952 0.35162 Eigenvalues --- 0.35476 0.35504 0.35543 0.35616 0.35639 Eigenvalues --- 0.35671 0.35743 0.35912 0.36131 0.36374 Eigenvalues --- 0.37396 0.39910 0.40920 0.42023 0.42490 Eigenvalues --- 0.42926 0.43445 0.44279 0.45964 0.46049 Eigenvalues --- 0.46650 0.46790 0.47291 0.47505 0.47677 Eigenvalues --- 0.48078 0.49268 0.49498 0.50325 0.52504 Eigenvalues --- 0.52895 0.53252 0.54917 0.56650 0.60454 Eigenvalues --- 0.63889 0.65890 1.29764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.36221122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53231 0.46769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -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 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.466615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551657 2.612940 2 9 0 -3.555103 -0.922802 1.741025 3 9 0 -6.939256 -0.986347 -1.489690 4 8 0 -0.783662 0.305892 -1.222784 5 7 0 -2.202660 2.004555 0.783888 6 7 0 1.568931 -1.037418 0.238786 7 7 0 -1.993806 2.742334 -0.326049 8 7 0 -3.828346 3.466535 0.764700 9 7 0 8.696015 0.782066 -1.730439 10 6 0 -1.506524 -0.179908 -0.117325 11 6 0 -0.867713 -1.538435 0.290346 12 6 0 -1.386794 0.833845 1.046041 13 6 0 -2.976340 -0.397638 -0.489751 14 6 0 -0.783185 -2.491327 -0.904670 15 6 0 0.498403 -1.350268 0.899355 16 6 0 -3.934560 -0.763539 0.453688 17 6 0 -3.420673 -0.238474 -1.802996 18 6 0 2.668656 -0.933052 1.066941 19 6 0 -5.270123 -0.967435 0.153967 20 6 0 -4.752580 -0.434103 -2.157530 21 6 0 -3.305245 2.438821 1.412647 22 6 0 2.415552 -1.174329 2.389866 23 6 0 -5.652259 -0.795303 -1.167869 24 6 0 3.973395 -0.574188 0.479872 25 6 0 -2.992458 3.607959 -0.292976 26 6 0 5.157650 -0.666686 1.223318 27 6 0 4.033517 -0.131368 -0.847766 28 6 0 6.374794 -0.316718 0.660797 29 6 0 5.246251 0.219605 -1.421600 30 6 0 6.420269 0.128634 -0.665912 31 6 0 7.680868 0.490576 -1.255541 32 1 0 -1.519942 -1.970046 1.056761 33 1 0 -0.342299 1.143735 1.130156 34 1 0 -1.717411 0.407346 1.992955 35 1 0 -0.124243 -2.073194 -1.666315 36 1 0 -1.773023 -2.650719 -1.338315 37 1 0 -0.383654 -3.455796 -0.584230 38 1 0 -1.025751 1.241039 -1.342345 39 1 0 -2.695437 0.037628 -2.559355 40 1 0 -5.980281 -1.247153 0.921833 41 1 0 -5.094467 -0.311556 -3.178029 42 1 0 -3.673164 1.985852 2.322819 43 1 0 3.094755 -1.143895 3.228895 44 1 0 -3.114146 4.364724 -1.054532 45 1 0 5.135036 -1.025880 2.246377 46 1 0 3.116496 -0.064101 -1.421032 47 1 0 7.289148 -0.391483 1.238418 48 1 0 5.289828 0.564491 -2.448564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531814 4.239663 6.295431 0.000000 5 N 4.975187 3.363722 6.045658 2.987599 0.000000 6 N 2.561260 5.340935 8.682135 3.078208 4.876027 7 N 5.885892 4.488169 6.301951 2.864408 1.349036 8 N 7.044496 4.504903 5.881173 4.817661 2.186460 9 N 9.345423 12.847082 15.736802 9.505194 11.251553 10 C 3.802659 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569627 2.875826 6.369683 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826883 14 C 3.953373 4.140471 6.364308 2.815249 5.007903 15 C 1.744671 4.161976 7.820405 2.981615 4.308586 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754416 3.634103 18 C 2.535090 6.260166 9.942393 4.323924 5.695558 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593591 21 C 5.819586 3.386852 5.775930 4.225313 1.341499 22 C 1.715363 6.011072 10.129103 5.047501 5.832011 23 C 7.479772 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641356 11.096620 5.128661 6.699701 25 C 7.008956 4.998152 6.173895 4.080071 2.086701 26 C 4.698799 8.731877 12.401521 6.498347 7.842372 27 C 4.972761 8.057007 11.024736 4.851500 6.790756 28 C 6.074041 10.006852 13.503219 7.428258 8.886855 29 C 6.290230 9.421843 12.245224 6.033806 7.970979 30 C 6.756128 10.315372 13.431257 7.227596 8.942925 31 C 8.189864 11.714269 14.696399 8.466608 10.204682 32 H 2.789595 2.388895 6.068034 3.304289 4.042031 33 H 3.266887 3.868571 7.410849 2.536358 2.078908 34 H 3.216438 2.282514 6.429530 3.350099 2.061162 35 H 4.400098 4.970329 6.903393 2.508307 5.191469 36 H 4.818929 3.955230 5.429826 3.119892 5.134190 37 H 3.892178 4.677709 7.063565 3.836411 5.915738 38 H 5.159663 4.537290 6.320799 0.973346 2.547340 39 H 6.418626 4.489401 4.494742 2.348036 3.910103 40 H 6.953086 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424362 42 H 5.676771 2.968617 5.834084 4.872658 2.128624 43 H 2.451553 6.817863 11.089239 6.079592 6.629736 44 H 7.964971 5.997292 6.592025 4.683331 3.127457 45 H 4.424565 8.705430 12.639156 6.988539 8.072434 46 H 4.904315 7.432779 10.098187 3.922681 6.118368 47 H 6.775134 10.868886 14.499789 8.468418 9.800103 48 H 7.116330 9.899368 12.364264 6.201345 8.286127 6 7 8 9 10 6 N 0.000000 7 N 5.224812 0.000000 8 N 7.049311 2.253827 0.000000 9 N 7.614703 10.958432 13.049586 0.000000 10 C 3.212563 2.969934 4.411958 10.373973 0.000000 11 C 2.488154 4.469118 5.834388 10.046551 1.555593 12 C 3.590208 2.427639 3.601582 10.458229 1.547724 13 C 4.647534 3.294176 4.151071 11.797240 1.531818 14 C 2.992289 5.402926 6.896080 10.062417 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514490 4.082360 4.242822 12.910876 2.561648 17 C 5.450077 3.619743 4.526185 12.159807 2.551252 18 C 1.380626 6.098150 7.852309 6.862654 4.404752 19 C 6.839938 4.972630 4.702319 14.200871 3.854669 20 C 6.787328 4.588563 4.960707 13.510225 3.842387 21 C 6.100802 2.198877 1.322750 12.516152 3.526181 22 C 2.315741 6.492987 7.947644 7.761998 4.759995 23 C 7.360903 5.158277 5.022425 14.445676 4.320819 24 C 2.460518 6.874323 8.790661 5.387768 5.526446 25 C 6.532119 1.322009 1.355502 12.110837 4.072689 26 C 3.739739 8.072501 9.901614 4.831520 6.815092 27 C 2.841779 6.697685 8.795104 4.832428 5.588198 28 C 4.877891 8.964660 10.882457 3.509046 7.920818 29 C 4.226071 7.744858 9.882852 3.508934 6.889173 30 C 5.070861 8.817232 10.873009 2.595999 7.951741 31 C 6.474840 9.976657 12.058180 1.158023 9.281878 32 H 3.328665 4.933887 5.913581 10.941132 2.140853 33 H 3.033937 2.720943 4.204935 9.487093 2.159551 34 H 3.995560 3.302476 3.914498 11.065420 2.200596 35 H 2.751196 5.336749 7.093576 9.271115 2.809734 36 H 4.032201 5.491671 6.787328 11.024451 2.768889 37 H 3.215353 6.409061 7.848833 10.085319 3.494321 38 H 3.797857 2.055207 4.152952 9.740328 1.936726 39 H 5.212500 3.577062 4.908180 11.445806 2.724766 40 H 7.582950 5.776262 5.184050 15.051443 4.715227 41 H 7.523455 5.203281 5.605547 13.909310 4.717900 42 H 6.400228 3.226300 2.155050 13.071901 3.916522 43 H 3.358605 7.323514 8.675116 7.725182 5.770461 44 H 7.265468 2.101903 2.150913 12.360104 4.910854 45 H 4.092390 8.463876 10.135057 5.635984 7.100216 46 H 2.469271 5.932137 8.091578 5.651793 4.804724 47 H 5.842720 9.921774 11.777410 3.488639 8.902058 48 H 4.861382 7.892996 10.093959 3.487858 7.223517 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842076 4.493777 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423690 5.880131 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855468 5.829070 20 C 4.722693 4.816542 2.436770 4.643051 6.144650 21 C 4.797883 2.528004 3.431151 6.003091 5.393366 22 C 3.914127 4.505159 6.161813 4.777067 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512453 24 C 4.939840 5.570882 7.019270 5.312008 3.585224 25 C 5.598230 3.473735 4.010460 6.515854 6.179950 26 C 6.159171 6.716603 8.316777 6.568955 4.720256 27 C 5.224672 5.822191 7.024042 5.364072 4.127370 28 C 7.354165 7.855855 9.421996 7.643054 5.971357 29 C 6.588021 7.103789 8.298212 6.631023 5.513020 30 C 7.537123 8.023610 9.412983 7.668830 6.301246 31 C 8.921037 9.361495 10.721541 8.980816 7.721404 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721567 1.089888 2.897711 4.203726 3.032326 35 H 2.160379 4.171545 3.510876 1.090479 2.737329 36 H 2.170091 4.239872 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449602 2.686443 3.765761 3.750084 39 H 3.734347 3.917320 2.133453 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647467 6.479543 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941872 2.860904 3.751951 6.230071 5.527922 43 H 4.948928 5.362889 7.158451 5.825835 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037707 45 H 6.334175 6.887208 8.583443 6.863088 4.839221 46 H 4.579999 5.212712 6.172615 4.622290 3.727309 47 H 8.291485 8.764154 10.409939 8.611895 6.866473 48 H 7.059691 7.540695 8.549395 6.971594 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633798 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401581 4.185880 6.868517 4.128874 4.805688 22 C 6.651425 7.246892 1.368359 8.006975 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910264 7.745736 1.475051 9.257617 9.116915 25 C 4.533769 4.154345 7.383656 5.130472 4.786738 26 C 9.125239 9.106567 2.508086 10.486773 10.473628 27 C 8.098375 7.515909 2.484279 9.394690 8.888343 28 C 10.321110 10.100870 3.778925 11.674091 11.479338 29 C 9.421813 8.687397 3.763702 10.699794 10.047166 30 C 10.453322 9.913217 4.266679 11.770251 11.286015 31 C 11.807304 11.138916 5.704639 13.108801 12.500370 32 H 2.765816 3.845690 4.315068 3.985490 4.810482 33 H 4.123062 4.471048 3.658263 5.449168 5.722677 34 H 2.942119 4.210396 4.678863 4.230090 5.210261 35 H 4.552815 3.775094 4.070737 5.569220 4.934513 36 H 3.383040 2.957973 5.335181 4.158131 3.802927 37 H 4.575418 4.589121 4.290362 5.533033 5.540164 38 H 3.962983 2.852510 4.917313 5.013083 4.166519 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334836 4.694010 7.093371 3.997011 5.205271 43 H 7.566883 8.281939 2.213608 8.913894 9.544529 44 H 5.408039 4.673713 8.124523 5.877127 5.189395 45 H 9.248790 9.498294 2.735455 10.613620 10.840182 46 H 7.329473 6.550640 2.673134 8.580909 7.912122 47 H 11.257257 11.134355 4.655281 12.619153 12.511494 48 H 9.760945 8.771222 4.633783 10.983284 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756795 8.825572 0.000000 24 C 7.932647 2.536754 9.768171 0.000000 25 C 2.091380 7.701590 5.218113 8.161541 0.000000 26 C 9.016685 3.022852 11.071967 1.401331 9.327164 27 C 8.097702 3.766675 9.713781 1.400830 7.978389 28 C 10.092642 4.404631 12.174690 2.421930 10.200892 29 C 9.278252 4.948048 10.948604 2.421955 8.979480 30 C 10.209945 5.203196 12.118232 2.791768 10.042122 31 C 11.472121 6.616982 13.395277 4.229744 11.160847 32 H 4.769913 4.230655 4.837877 5.697189 5.924883 33 H 3.245935 3.816547 6.102169 4.690346 3.888579 34 H 2.642889 4.443041 5.188468 5.969766 4.134629 35 H 6.321160 4.869407 5.695649 4.862486 6.510624 36 H 5.984890 5.798554 4.303498 6.374880 6.461487 37 H 6.875297 4.678236 5.931025 5.331027 7.535736 38 H 3.771042 5.621918 5.057837 5.622008 3.251373 39 H 4.681281 7.217052 3.372359 7.354219 4.239335 40 H 4.580733 8.523522 2.163012 9.986184 5.828804 41 H 5.642712 9.388622 2.141469 9.781377 5.301375 42 H 1.081183 6.860299 4.882268 8.271646 3.152297 43 H 7.556097 1.079913 9.796086 2.941717 8.487512 44 H 3.135697 8.551172 5.751587 8.773852 1.080495 45 H 9.161746 2.727309 11.317066 2.161938 9.694170 46 H 7.452054 4.030741 8.802830 2.146602 7.216360 47 H 10.967321 5.068591 13.169408 3.406316 11.137869 48 H 9.607150 5.890276 11.100382 3.406658 9.083255 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805639 6.152143 8.075712 7.531149 8.391603 33 H 5.791005 4.968484 6.890034 6.212678 7.070263 34 H 7.000882 6.436854 8.233025 7.758030 8.565576 35 H 6.182770 4.661296 7.123071 5.844571 6.977068 36 H 7.650659 6.348518 8.708096 7.583924 8.677958 37 H 6.461611 5.534679 7.555165 6.775366 7.690785 38 H 6.961069 5.265387 7.823506 6.355125 7.558982 39 H 8.745036 6.945281 9.631409 8.024837 9.310720 40 H 11.157120 10.229986 12.392809 11.561923 12.577255 41 H 11.162611 9.422457 12.094650 10.502267 11.793796 42 H 9.285911 8.598149 10.441533 9.833426 10.689208 43 H 2.916437 4.304143 4.247117 5.302374 5.277110 44 H 9.946169 8.446697 10.719059 9.338789 10.440332 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395795 3.329844 0.000000 34 H 9.944210 2.562702 1.782589 0.000000 35 H 8.225656 3.061660 4.268072 4.699098 0.000000 36 H 9.962462 2.502750 4.747442 4.522412 1.777525 37 H 9.003390 2.488263 4.908820 4.831630 1.774765 38 H 8.739333 4.038688 2.567068 3.506803 3.449901 39 H 10.467703 4.299866 4.513671 4.670841 3.444435 40 H 13.942297 4.520554 6.127526 4.696459 6.455543 41 H 12.944055 5.784572 6.577343 6.217750 5.485597 42 H 11.998106 4.678504 3.636794 2.534850 6.707003 43 H 6.619221 5.166828 4.631554 5.204886 5.932000 44 H 11.470909 6.865010 4.778155 5.186414 7.124647 45 H 4.587410 6.826079 5.996197 7.005311 6.638226 46 H 4.600929 5.591836 4.464380 5.936685 3.820864 47 H 2.674192 8.951252 7.785088 9.073343 8.137812 48 H 2.673171 8.067474 6.698031 8.297782 6.073010 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800759 0.000000 39 H 3.093380 4.631358 2.391059 0.000000 40 H 4.977879 6.202302 5.988737 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205822 6.991662 4.582245 5.346695 4.211635 43 H 6.842893 5.655452 6.600205 8.272011 9.364265 44 H 7.148117 8.296825 3.768506 4.600388 6.604083 45 H 7.950560 6.661289 7.481520 9.248915 11.196144 46 H 5.532163 4.945188 4.343706 5.923233 9.467839 47 H 9.688480 8.460729 8.857934 10.691078 13.300757 48 H 7.839266 7.199086 6.447322 8.003394 11.901973 41 42 43 44 45 41 H 0.000000 42 H 6.128419 0.000000 43 H 10.430955 7.511393 0.000000 44 H 5.504408 4.168696 9.340400 0.000000 45 H 11.600740 9.309176 2.267601 10.392478 0.000000 46 H 8.400487 8.019863 4.773704 7.653085 4.295278 47 H 13.147825 11.269425 4.703302 11.666518 2.461431 48 H 10.446682 10.252882 6.322220 9.328015 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554065864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000757 -0.000003176 -0.000001962 2 9 0.000000476 -0.000002421 -0.000000204 3 9 -0.000000294 0.000001275 0.000000507 4 8 -0.000000314 0.000001428 0.000000681 5 7 -0.000000007 -0.000001153 0.000003106 6 7 0.000000129 -0.000000188 -0.000001574 7 7 -0.000000247 0.000000256 0.000003953 8 7 -0.000000117 -0.000001280 0.000005280 9 7 -0.000000479 0.000002745 -0.000000950 10 6 -0.000000070 0.000000030 0.000000232 11 6 0.000000180 -0.000000468 -0.000001597 12 6 0.000000165 -0.000001417 0.000001423 13 6 -0.000000089 0.000000353 0.000000303 14 6 -0.000000023 0.000001048 -0.000002765 15 6 0.000000309 -0.000001081 -0.000001635 16 6 0.000000167 -0.000000864 0.000000051 17 6 -0.000000372 0.000001924 0.000000660 18 6 0.000000301 -0.000001151 -0.000001664 19 6 0.000000123 -0.000000610 0.000000170 20 6 -0.000000473 0.000002260 0.000000674 21 6 0.000000144 -0.000002003 0.000003842 22 6 0.000000622 -0.000002750 -0.000001836 23 6 -0.000000208 0.000000977 0.000000448 24 6 0.000000185 -0.000000298 -0.000001508 25 6 -0.000000326 0.000000093 0.000005170 26 6 0.000000321 -0.000001139 -0.000001882 27 6 -0.000000217 0.000001310 -0.000000968 28 6 0.000000175 -0.000000350 -0.000001734 29 6 -0.000000334 0.000002121 -0.000000874 30 6 -0.000000181 0.000001276 -0.000001235 31 6 -0.000000292 0.000002114 -0.000001086 32 1 0.000000398 -0.000001444 -0.000001947 33 1 0.000000181 -0.000001427 0.000001590 34 1 0.000000433 -0.000002584 0.000001004 35 1 -0.000000242 0.000001998 -0.000002393 36 1 -0.000000104 0.000001487 -0.000002720 37 1 0.000000123 0.000000661 -0.000004031 38 1 -0.000000392 0.000001542 0.000001860 39 1 -0.000000609 0.000002905 0.000000780 40 1 0.000000302 -0.000001604 -0.000000033 41 1 -0.000000718 0.000003485 0.000000903 42 1 0.000000394 -0.000003140 0.000003375 43 1 0.000000823 -0.000003740 -0.000002028 44 1 -0.000000579 0.000001045 0.000006165 45 1 0.000000596 -0.000002364 -0.000002352 46 1 -0.000000332 0.000001934 -0.000000706 47 1 0.000000320 -0.000000966 -0.000002057 48 1 -0.000000608 0.000003354 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= 9.55D-12 DEPred=-2.47D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00098 0.00272 0.00351 0.00463 0.00564 Eigenvalues --- 0.00803 0.00967 0.01298 0.01492 0.01502 Eigenvalues --- 0.01590 0.01817 0.01924 0.02091 0.02102 Eigenvalues --- 0.02148 0.02154 0.02183 0.02188 0.02195 Eigenvalues --- 0.02200 0.02207 0.02215 0.02238 0.02250 Eigenvalues --- 0.02268 0.02275 0.02282 0.02309 0.02484 Eigenvalues --- 0.02501 0.02538 0.02780 0.02824 0.04056 Eigenvalues --- 0.04886 0.05134 0.05372 0.05640 0.05701 Eigenvalues --- 0.05725 0.05830 0.06704 0.07092 0.07116 Eigenvalues --- 0.07816 0.08462 0.08721 0.09239 0.12481 Eigenvalues --- 0.14329 0.15013 0.15790 0.15959 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16030 0.16054 0.16091 0.16280 0.17283 Eigenvalues --- 0.17662 0.19586 0.20485 0.20950 0.22103 Eigenvalues --- 0.22476 0.22749 0.23273 0.23820 0.24105 Eigenvalues --- 0.24278 0.24631 0.24895 0.24990 0.25009 Eigenvalues --- 0.25411 0.25824 0.25989 0.27133 0.27742 Eigenvalues --- 0.28368 0.29088 0.29878 0.30988 0.31559 Eigenvalues --- 0.32671 0.33802 0.34024 0.34135 0.34562 Eigenvalues --- 0.34571 0.34646 0.34843 0.34963 0.35186 Eigenvalues --- 0.35476 0.35505 0.35548 0.35625 0.35642 Eigenvalues --- 0.35668 0.35747 0.35911 0.36133 0.36389 Eigenvalues --- 0.37408 0.39941 0.40966 0.42021 0.42513 Eigenvalues --- 0.42935 0.43450 0.44280 0.45999 0.46104 Eigenvalues --- 0.46675 0.46850 0.47311 0.47516 0.47690 Eigenvalues --- 0.48072 0.49387 0.49507 0.50410 0.52509 Eigenvalues --- 0.52897 0.53278 0.54942 0.56647 0.60499 Eigenvalues --- 0.63905 0.65940 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.21445527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63022 0.36978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 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0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.115319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551653 2.612940 2 9 0 -3.555105 -0.922808 1.741022 3 9 0 -6.939252 -0.986345 -1.489699 4 8 0 -0.783660 0.305899 -1.222778 5 7 0 -2.202665 2.004554 0.783897 6 7 0 1.568932 -1.037417 0.238786 7 7 0 -1.993808 2.742339 -0.326036 8 7 0 -3.828357 3.466527 0.764705 9 7 0 8.696017 0.782053 -1.730447 10 6 0 -1.506524 -0.179905 -0.117321 11 6 0 -0.867712 -1.538432 0.290346 12 6 0 -1.386797 0.833844 1.046048 13 6 0 -2.976339 -0.397635 -0.489751 14 6 0 -0.783184 -2.491322 -0.904672 15 6 0 0.498404 -1.350266 0.899355 16 6 0 -3.934560 -0.763542 0.453685 17 6 0 -3.420670 -0.238467 -1.802996 18 6 0 2.668658 -0.933050 1.066941 19 6 0 -5.270122 -0.967438 0.153961 20 6 0 -4.752576 -0.434096 -2.157533 21 6 0 -3.305256 2.438812 1.412651 22 6 0 2.415553 -1.174326 2.389866 23 6 0 -5.652257 -0.795301 -1.167875 24 6 0 3.973396 -0.574189 0.479870 25 6 0 -2.992464 3.607959 -0.292965 26 6 0 5.157649 -0.666665 1.223323 27 6 0 4.033522 -0.131393 -0.847775 28 6 0 6.374794 -0.316701 0.660800 29 6 0 5.246255 0.219577 -1.421611 30 6 0 6.420271 0.128627 -0.665917 31 6 0 7.680870 0.490566 -1.255547 32 1 0 -1.519940 -1.970046 1.056760 33 1 0 -0.342303 1.143736 1.130166 34 1 0 -1.717415 0.407342 1.992960 35 1 0 -0.124242 -2.073187 -1.666317 36 1 0 -1.773021 -2.650714 -1.338317 37 1 0 -0.383651 -3.455791 -0.584234 38 1 0 -1.025750 1.241047 -1.342336 39 1 0 -2.695434 0.037639 -2.559353 40 1 0 -5.980281 -1.247160 0.921825 41 1 0 -5.094462 -0.311545 -3.178032 42 1 0 -3.673178 1.985838 2.322819 43 1 0 3.094756 -1.143893 3.228895 44 1 0 -3.114150 4.364727 -1.054518 45 1 0 5.135033 -1.025839 2.246389 46 1 0 3.116502 -0.064141 -1.421046 47 1 0 7.289145 -0.391449 1.238426 48 1 0 5.289835 0.564444 -2.448581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531810 4.239663 6.295431 0.000000 5 N 4.975184 3.363723 6.045657 2.987599 0.000000 6 N 2.561260 5.340937 8.682135 3.078207 4.876031 7 N 5.885887 4.488171 6.301953 2.864409 1.349036 8 N 7.044494 4.504900 5.881163 4.817659 2.186460 9 N 9.345424 12.847087 15.736799 9.505195 11.251565 10 C 3.802657 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387083 3.818173 12 C 3.569624 2.875826 6.369683 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140468 6.364306 2.815251 5.007902 15 C 1.744671 4.161978 7.820406 2.981613 4.308587 16 C 5.224516 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260169 9.942393 4.323922 5.695561 19 C 6.535732 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593590 21 C 5.819585 3.386849 5.775921 4.225311 1.341499 22 C 1.715362 6.011075 10.129104 5.047497 5.832011 23 C 7.479773 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641359 11.096620 5.128660 6.699707 25 C 7.008953 4.998152 6.173892 4.080069 2.086701 26 C 4.698799 8.731879 12.401521 6.498342 7.842368 27 C 4.972762 8.057013 11.024735 4.851504 6.790777 28 C 6.074041 10.006854 13.503218 7.428254 8.886854 29 C 6.290231 9.421849 12.245223 6.033810 7.970999 30 C 6.756129 10.315376 13.431256 7.227596 8.942935 31 C 8.189864 11.714273 14.696397 8.466608 10.204693 32 H 2.789596 2.388894 6.068037 3.304289 4.042030 33 H 3.266882 3.868572 7.410849 2.536358 2.078908 34 H 3.216437 2.282515 6.429530 3.350099 2.061162 35 H 4.400099 4.970327 6.903389 2.508308 5.191470 36 H 4.818931 3.955225 5.429823 3.119895 5.134189 37 H 3.892181 4.677706 7.063564 3.836412 5.915738 38 H 5.159659 4.537290 6.320799 0.973346 2.547340 39 H 6.418625 4.489401 4.494741 2.348036 3.910101 40 H 6.953089 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424361 42 H 5.676772 2.968611 5.834072 4.872655 2.128624 43 H 2.451553 6.817866 11.089241 6.079589 6.629737 44 H 7.964967 5.997292 6.592022 4.683330 3.127458 45 H 4.424565 8.705430 12.639157 6.988532 8.072421 46 H 4.904316 7.432787 10.098186 3.922691 6.118399 47 H 6.775134 10.868887 14.499788 8.468412 9.800096 48 H 7.116331 9.899376 12.364262 6.201353 8.286156 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049314 2.253827 0.000000 9 N 7.614702 10.958442 13.049603 0.000000 10 C 3.212564 2.969935 4.411955 10.373976 0.000000 11 C 2.488154 4.469118 5.834385 10.046551 1.555593 12 C 3.590212 2.427639 3.601581 10.458238 1.547724 13 C 4.647534 3.294178 4.151065 11.797241 1.531818 14 C 2.992288 5.402928 6.896076 10.062412 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514491 4.082362 4.242816 12.910878 2.561648 17 C 5.450076 3.619744 4.526177 12.159805 2.551252 18 C 1.380626 6.098151 7.852313 6.862654 4.404752 19 C 6.839938 4.972632 4.702312 14.200872 3.854669 20 C 6.787327 4.588564 4.960697 13.510222 3.842386 21 C 6.100806 2.198877 1.322750 12.516168 3.526178 22 C 2.315741 6.492985 7.947646 7.761999 4.759995 23 C 7.360902 5.158279 5.022415 14.445674 4.320819 24 C 2.460518 6.874326 8.790669 5.387768 5.526447 25 C 6.532121 1.322008 1.355502 12.110850 4.072688 26 C 3.739741 8.072494 9.901612 4.831520 6.815091 27 C 2.841777 6.697704 8.795127 4.832428 5.588204 28 C 4.877892 8.964656 10.882458 3.509046 7.920817 29 C 4.226069 7.744877 9.882877 3.508934 6.889179 30 C 5.070861 8.817240 10.873023 2.595999 7.951743 31 C 6.474840 9.976666 12.058195 1.158023 9.281880 32 H 3.328665 4.933887 5.913578 10.941131 2.140853 33 H 3.033942 2.720942 4.204937 9.487105 2.159551 34 H 3.995564 3.302476 3.914499 11.065430 2.200596 35 H 2.751195 5.336751 7.093572 9.271110 2.809734 36 H 4.032200 5.491673 6.787322 11.024447 2.768889 37 H 3.215350 6.409062 7.848829 10.085312 3.494321 38 H 3.797857 2.055208 4.152950 9.740331 1.936726 39 H 5.212499 3.577063 4.908172 11.445803 2.724766 40 H 7.582952 5.776264 5.184043 15.051444 4.715227 41 H 7.523454 5.203282 5.605536 13.909306 4.717900 42 H 6.400233 3.226300 2.155050 13.071919 3.916518 43 H 3.358605 7.323511 8.675120 7.725184 5.770460 44 H 7.265470 2.101903 2.150913 12.360117 4.910853 45 H 4.092393 8.463859 10.135044 5.635983 7.100212 46 H 2.469267 5.932170 8.091613 5.651793 4.804734 47 H 5.842721 9.921763 11.777404 3.488639 8.902056 48 H 4.861380 7.893026 10.093994 3.487858 7.223525 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842073 4.493778 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423693 5.880131 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855465 5.829071 20 C 4.722694 4.816542 2.436770 4.643050 6.144650 21 C 4.797881 2.528004 3.431145 6.003087 5.393367 22 C 3.914127 4.505159 6.161813 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162716 6.512454 24 C 4.939840 5.570887 7.019270 5.312006 3.585224 25 C 5.598229 3.473735 4.010458 6.515852 6.179950 26 C 6.159173 6.716601 8.316776 6.568960 4.720258 27 C 5.224670 5.822208 7.024045 5.364061 4.127369 28 C 7.354166 7.855855 9.421995 7.643057 5.971358 29 C 6.588019 7.103805 8.298215 6.631013 5.513019 30 C 7.537123 8.023619 9.412983 7.668826 6.301246 31 C 8.921036 9.361505 10.721541 8.980812 7.721404 32 H 1.095026 2.807070 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897711 4.203726 3.032328 35 H 2.160379 4.171546 3.510874 1.090479 2.737330 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765762 3.750083 39 H 3.734348 3.917319 2.133454 3.576355 4.908110 40 H 5.159648 5.044413 3.426063 5.647464 6.479544 41 H 5.603598 5.735988 3.423553 5.339168 6.998870 42 H 4.941869 2.860904 3.751943 6.230066 5.527923 43 H 4.948928 5.362889 7.158451 5.825835 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334178 6.887199 8.583441 6.863098 4.839224 46 H 4.579995 5.212737 6.172620 4.622272 3.727306 47 H 8.291487 8.764150 10.409937 8.611900 6.866474 48 H 7.059688 7.540717 8.549399 6.971579 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401575 4.185873 6.868523 4.128867 4.805680 22 C 6.651427 7.246891 1.368359 8.006977 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745735 1.475051 9.257618 9.116914 25 C 4.533768 4.154341 7.383658 5.130470 4.786734 26 C 9.125240 9.106565 2.508086 10.486773 10.473626 27 C 8.098379 7.515909 2.484279 9.394692 8.888342 28 C 10.321111 10.100868 3.778926 11.674091 11.479335 29 C 9.421817 8.687397 3.763702 10.699796 10.047164 30 C 10.453324 9.913215 4.266679 11.770253 11.286013 31 C 11.807306 11.138914 5.704639 13.108802 12.500367 32 H 2.765817 3.845692 4.315068 3.985491 4.810485 33 H 4.123063 4.471048 3.658267 5.449168 5.722677 34 H 2.942119 4.210396 4.678867 4.230090 5.210260 35 H 4.552812 3.775092 4.070737 5.569217 4.934510 36 H 3.383037 2.957973 5.335180 4.158128 3.802927 37 H 4.575416 4.589122 4.290360 5.533031 5.540163 38 H 3.962984 2.852510 4.917312 5.013084 4.166520 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334827 4.694000 7.093378 3.997000 5.205260 43 H 7.566885 8.281938 2.213608 8.913896 9.544529 44 H 5.408039 4.673710 8.124524 5.877126 5.189391 45 H 9.248790 9.498292 2.735456 10.613620 10.840181 46 H 7.329478 6.550641 2.673134 8.580912 7.912122 47 H 11.257257 11.134352 4.655281 12.619153 12.511491 48 H 9.760950 8.771222 4.633783 10.983286 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756787 8.825573 0.000000 24 C 7.932656 2.536754 9.768170 0.000000 25 C 2.091380 7.701589 5.218110 8.161546 0.000000 26 C 9.016684 3.022852 11.071967 1.401331 9.327158 27 C 8.097724 3.766676 9.713781 1.400830 7.978411 28 C 10.092645 4.404631 12.174689 2.421930 10.200889 29 C 9.278275 4.948050 10.948604 2.421955 8.979503 30 C 10.209959 5.203197 12.118231 2.791769 10.042132 31 C 11.472136 6.616983 13.395276 4.229745 11.160858 32 H 4.769909 4.230656 4.837879 5.697189 5.924882 33 H 3.245937 3.816547 6.102169 4.690353 3.888579 34 H 2.642890 4.443044 5.188468 5.969772 4.134629 35 H 6.321157 4.869407 5.695646 4.862484 6.510623 36 H 5.984884 5.798554 4.303495 6.374879 6.461485 37 H 6.875294 4.678237 5.931024 5.331024 7.535735 38 H 3.771040 5.621914 5.057837 5.622008 3.251372 39 H 4.681275 7.217051 3.372359 7.354217 4.239331 40 H 4.580727 8.523525 2.163012 9.986186 5.828803 41 H 5.642704 9.388621 2.141469 9.781375 5.301371 42 H 1.081183 6.860305 4.882256 8.271656 3.152297 43 H 7.556101 1.079913 9.796088 2.941718 8.487511 44 H 3.135697 8.551170 5.751585 8.773856 1.080495 45 H 9.161736 2.727307 11.317066 2.161939 9.694154 46 H 7.452086 4.030743 8.802830 2.146602 7.216395 47 H 10.967318 5.068590 13.169406 3.406316 11.137859 48 H 9.607182 5.890279 11.100382 3.406658 9.083288 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805640 6.152141 8.075714 7.531147 8.391602 33 H 5.791002 4.968505 6.890034 6.212698 7.070273 34 H 7.000882 6.436870 8.233027 7.758045 8.565585 35 H 6.182774 4.661285 7.123074 5.844561 6.977065 36 H 7.650663 6.348508 8.708098 7.583914 8.677954 37 H 6.461617 5.534663 7.555169 6.775351 7.690779 38 H 6.961062 5.265397 7.823501 6.355134 7.558984 39 H 8.745033 6.945280 9.631405 8.024836 9.310717 40 H 11.157122 10.229989 12.392810 11.561926 12.577257 41 H 11.162608 9.422454 12.094647 10.502264 11.793793 42 H 9.285913 8.598172 10.441539 9.833450 10.689223 43 H 2.916435 4.304146 4.247117 5.302378 5.277112 44 H 9.946162 8.446718 10.719055 9.338812 10.440342 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395806 3.329843 0.000000 34 H 9.944219 2.562701 1.782589 0.000000 35 H 8.225651 3.061660 4.268074 4.699099 0.000000 36 H 9.962458 2.502750 4.747443 4.522411 1.777525 37 H 9.003383 2.488263 4.908821 4.831630 1.774765 38 H 8.739335 4.038688 2.567067 3.506803 3.449902 39 H 10.467700 4.299868 4.513671 4.670841 3.444434 40 H 13.942299 4.520555 6.127527 4.696459 6.455540 41 H 12.944051 5.784574 6.577342 6.217749 5.485595 42 H 11.998123 4.678499 3.636796 2.534850 6.706999 43 H 6.619223 5.166828 4.631553 5.204888 5.932001 44 H 11.470920 6.865009 4.778155 5.186414 7.124646 45 H 4.587410 6.826083 5.996184 7.005304 6.638236 46 H 4.600929 5.591832 4.464413 5.936707 3.820843 47 H 2.674192 8.951254 7.785083 9.073341 8.137818 48 H 2.673171 8.067471 6.698058 8.297802 6.072994 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962856 4.800759 0.000000 39 H 3.093382 4.631359 2.391060 0.000000 40 H 4.977875 6.202300 5.988738 4.955757 0.000000 41 H 4.459622 6.229430 4.725965 2.502005 4.297544 42 H 6.205813 6.991657 4.582243 5.346687 4.211624 43 H 6.842893 5.655452 6.600201 8.272009 9.364269 44 H 7.148117 8.296824 3.768505 4.600384 6.604083 45 H 7.950570 6.661304 7.481508 9.248912 11.196145 46 H 5.532146 4.945161 4.343726 5.923234 9.467842 47 H 9.688485 8.460738 8.857926 10.691074 13.300757 48 H 7.839251 7.199064 6.447338 8.003393 11.901977 41 42 43 44 45 41 H 0.000000 42 H 6.128408 0.000000 43 H 10.430954 7.511400 0.000000 44 H 5.504404 4.168697 9.340398 0.000000 45 H 11.600739 9.309169 2.267594 10.392460 0.000000 46 H 8.400484 8.019894 4.773708 7.653120 4.295278 47 H 13.147822 11.269425 4.703301 11.666506 2.461430 48 H 10.446677 10.252912 6.322224 9.328050 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554345447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1613 1408. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003224 -0.000001964 2 9 0.000000470 -0.000002411 -0.000000200 3 9 -0.000000262 0.000001279 0.000000518 4 8 -0.000000331 0.000001413 0.000000644 5 7 0.000000058 -0.000001158 0.000002998 6 7 0.000000243 -0.000000242 -0.000001471 7 7 -0.000000281 0.000000213 0.000003891 8 7 -0.000000041 -0.000001156 0.000005234 9 7 -0.000000455 0.000002766 -0.000000952 10 6 0.000000038 0.000000016 0.000000278 11 6 0.000000190 -0.000000449 -0.000001567 12 6 0.000000148 -0.000001382 0.000001434 13 6 -0.000000071 0.000000371 0.000000316 14 6 -0.000000024 0.000001026 -0.000002770 15 6 0.000000252 -0.000001061 -0.000001639 16 6 0.000000135 -0.000000909 0.000000170 17 6 -0.000000454 0.000001932 0.000000536 18 6 0.000000348 -0.000001130 -0.000001698 19 6 0.000000082 -0.000000599 0.000000109 20 6 -0.000000487 0.000002249 0.000000703 21 6 0.000000127 -0.000001998 0.000003882 22 6 0.000000683 -0.000002695 -0.000001966 23 6 -0.000000186 0.000000991 0.000000426 24 6 0.000000116 -0.000000319 -0.000001523 25 6 -0.000000388 0.000000039 0.000005258 26 6 0.000000250 -0.000001154 -0.000001950 27 6 -0.000000209 0.000001314 -0.000000892 28 6 0.000000178 -0.000000427 -0.000001612 29 6 -0.000000511 0.000002147 -0.000000896 30 6 -0.000000231 0.000001265 -0.000001191 31 6 -0.000000153 0.000002139 -0.000001166 32 1 0.000000393 -0.000001444 -0.000001964 33 1 0.000000156 -0.000001420 0.000001586 34 1 0.000000424 -0.000002603 0.000001012 35 1 -0.000000230 0.000002011 -0.000002401 36 1 -0.000000120 0.000001482 -0.000002722 37 1 0.000000126 0.000000668 -0.000004032 38 1 -0.000000400 0.000001554 0.000001872 39 1 -0.000000581 0.000002900 0.000000782 40 1 0.000000315 -0.000001599 -0.000000023 41 1 -0.000000709 0.000003478 0.000000918 42 1 0.000000376 -0.000003147 0.000003422 43 1 0.000000838 -0.000003727 -0.000002006 44 1 -0.000000572 0.000001022 0.000006177 45 1 0.000000612 -0.000002407 -0.000002356 46 1 -0.000000297 0.000001981 -0.000000685 47 1 0.000000344 -0.000001005 -0.000002078 48 1 -0.000000594 0.000003413 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000045 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= -4.55D-12 DEPred=-7.12D-12 R= 6.39D-01 Trust test= 6.39D-01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00146 0.00259 0.00361 0.00487 0.00553 Eigenvalues --- 0.00811 0.00966 0.01266 0.01485 0.01504 Eigenvalues --- 0.01593 0.01817 0.01919 0.02091 0.02103 Eigenvalues --- 0.02148 0.02154 0.02182 0.02189 0.02194 Eigenvalues --- 0.02200 0.02208 0.02215 0.02238 0.02249 Eigenvalues --- 0.02268 0.02275 0.02282 0.02309 0.02480 Eigenvalues --- 0.02502 0.02530 0.02776 0.02819 0.04058 Eigenvalues --- 0.04883 0.05113 0.05369 0.05640 0.05695 Eigenvalues --- 0.05724 0.05840 0.06681 0.06977 0.07028 Eigenvalues --- 0.07798 0.08439 0.08692 0.09234 0.12432 Eigenvalues --- 0.14245 0.14962 0.15740 0.15954 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16029 0.16045 0.16091 0.16268 0.17269 Eigenvalues --- 0.17619 0.19539 0.20554 0.20925 0.22103 Eigenvalues --- 0.22478 0.22752 0.23241 0.23809 0.24092 Eigenvalues --- 0.24262 0.24568 0.24892 0.24976 0.25005 Eigenvalues --- 0.25398 0.25830 0.25979 0.27080 0.27736 Eigenvalues --- 0.28305 0.29062 0.29853 0.30994 0.31551 Eigenvalues --- 0.32662 0.33796 0.33986 0.34131 0.34560 Eigenvalues --- 0.34570 0.34641 0.34846 0.34965 0.35154 Eigenvalues --- 0.35476 0.35503 0.35543 0.35616 0.35643 Eigenvalues --- 0.35670 0.35738 0.35912 0.36132 0.36382 Eigenvalues --- 0.37357 0.39939 0.40816 0.41996 0.42470 Eigenvalues --- 0.42916 0.43425 0.44271 0.45991 0.46037 Eigenvalues --- 0.46648 0.46786 0.47300 0.47513 0.47678 Eigenvalues --- 0.48070 0.49197 0.49518 0.50256 0.52484 Eigenvalues --- 0.52894 0.53242 0.54946 0.56631 0.60429 Eigenvalues --- 0.63725 0.65930 1.29787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.92341077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31467 0.68533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 0.00000 -0.00000 0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 -0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 0.00000 -0.00000 0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 0.00000 2.12470 A53 2.09155 0.00000 -0.00000 0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 -0.00000 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A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 -0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 -0.00000 0.00000 0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 -0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 0.00000 2.09099 A83 2.09180 0.00000 -0.00000 0.00000 -0.00000 2.09180 A84 3.14165 -0.00000 -0.00000 0.00000 -0.00000 3.14165 A85 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D4 3.12655 -0.00000 -0.00000 -0.00000 -0.00000 3.12655 D5 -2.89926 -0.00000 -0.00000 0.00000 0.00000 -2.89926 D6 -0.82039 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.051726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551657 2.612940 2 9 0 -3.555103 -0.922804 1.741024 3 9 0 -6.939255 -0.986345 -1.489691 4 8 0 -0.783661 0.305894 -1.222783 5 7 0 -2.202661 2.004554 0.783890 6 7 0 1.568931 -1.037419 0.238786 7 7 0 -1.993805 2.742335 -0.326046 8 7 0 -3.828349 3.466532 0.764700 9 7 0 8.696015 0.782064 -1.730440 10 6 0 -1.506524 -0.179908 -0.117324 11 6 0 -0.867713 -1.538435 0.290345 12 6 0 -1.386794 0.833844 1.046043 13 6 0 -2.976339 -0.397637 -0.489751 14 6 0 -0.783185 -2.491326 -0.904671 15 6 0 0.498403 -1.350268 0.899354 16 6 0 -3.934560 -0.763540 0.453687 17 6 0 -3.420673 -0.238472 -1.802996 18 6 0 2.668657 -0.933052 1.066941 19 6 0 -5.270123 -0.967435 0.153966 20 6 0 -4.752579 -0.434100 -2.157530 21 6 0 -3.305248 2.438817 1.412648 22 6 0 2.415552 -1.174328 2.389866 23 6 0 -5.652259 -0.795302 -1.167870 24 6 0 3.973395 -0.574189 0.479871 25 6 0 -2.992459 3.607959 -0.292973 26 6 0 5.157649 -0.666679 1.223320 27 6 0 4.033519 -0.131377 -0.847769 28 6 0 6.374794 -0.316712 0.660798 29 6 0 5.246252 0.219596 -1.421604 30 6 0 6.420269 0.128632 -0.665913 31 6 0 7.680869 0.490575 -1.255542 32 1 0 -1.519941 -1.970047 1.056761 33 1 0 -0.342300 1.143735 1.130159 34 1 0 -1.717412 0.407344 1.992957 35 1 0 -0.124243 -2.073192 -1.666316 36 1 0 -1.773023 -2.650717 -1.338316 37 1 0 -0.383654 -3.455795 -0.584232 38 1 0 -1.025749 1.241041 -1.342342 39 1 0 -2.695437 0.037632 -2.559354 40 1 0 -5.980281 -1.247154 0.921832 41 1 0 -5.094466 -0.311552 -3.178029 42 1 0 -3.673169 1.985847 2.322818 43 1 0 3.094755 -1.143894 3.228895 44 1 0 -3.114146 4.364724 -1.054529 45 1 0 5.135035 -1.025867 2.246382 46 1 0 3.116498 -0.064115 -1.421037 47 1 0 7.289147 -0.391470 1.238421 48 1 0 5.289830 0.564476 -2.448569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531813 4.239663 6.295431 0.000000 5 N 4.975187 3.363723 6.045657 2.987598 0.000000 6 N 2.561260 5.340935 8.682136 3.078208 4.876028 7 N 5.885890 4.488170 6.301952 2.864408 1.349036 8 N 7.044496 4.504902 5.881167 4.817660 2.186460 9 N 9.345423 12.847083 15.736801 9.505194 11.251555 10 C 3.802658 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569627 2.875826 6.369683 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826882 14 C 3.953374 4.140470 6.364308 2.815250 5.007902 15 C 1.744671 4.161976 7.820405 2.981615 4.308586 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754417 3.634102 18 C 2.535090 6.260166 9.942393 4.323924 5.695558 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819586 3.386850 5.775925 4.225312 1.341499 22 C 1.715363 6.011072 10.129103 5.047500 5.832011 23 C 7.479772 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641356 11.096620 5.128661 6.699703 25 C 7.008955 4.998152 6.173893 4.080069 2.086701 26 C 4.698799 8.731877 12.401521 6.498345 7.842369 27 C 4.972761 8.057009 11.024736 4.851501 6.790762 28 C 6.074041 10.006852 13.503218 7.428256 8.886853 29 C 6.290231 9.421844 12.245224 6.033807 7.970984 30 C 6.756128 10.315373 13.431257 7.227595 8.942927 31 C 8.189864 11.714269 14.696399 8.466608 10.204684 32 H 2.789596 2.388895 6.068035 3.304289 4.042031 33 H 3.266886 3.868571 7.410848 2.536358 2.078908 34 H 3.216438 2.282514 6.429530 3.350099 2.061162 35 H 4.400099 4.970329 6.903393 2.508307 5.191469 36 H 4.818930 3.955229 5.429825 3.119893 5.134189 37 H 3.892179 4.677708 7.063565 3.836411 5.915738 38 H 5.159662 4.537290 6.320800 0.973346 2.547339 39 H 6.418626 4.489401 4.494742 2.348036 3.910102 40 H 6.953086 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424361 42 H 5.676772 2.968614 5.834078 4.872656 2.128624 43 H 2.451553 6.817863 11.089240 6.079591 6.629736 44 H 7.964970 5.997292 6.592023 4.683329 3.127457 45 H 4.424565 8.705429 12.639156 6.988537 8.072429 46 H 4.904316 7.432781 10.098187 3.922684 6.118378 47 H 6.775134 10.868886 14.499789 8.468416 9.800099 48 H 7.116331 9.899370 12.364263 6.201348 8.286135 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049312 2.253827 0.000000 9 N 7.614703 10.958433 13.049590 0.000000 10 C 3.212563 2.969935 4.411956 10.373974 0.000000 11 C 2.488154 4.469118 5.834387 10.046551 1.555593 12 C 3.590209 2.427639 3.601581 10.458231 1.547724 13 C 4.647534 3.294176 4.151068 11.797240 1.531818 14 C 2.992289 5.402927 6.896078 10.062416 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514491 4.082361 4.242819 12.910876 2.561648 17 C 5.450077 3.619743 4.526181 12.159806 2.551252 18 C 1.380626 6.098150 7.852310 6.862654 4.404752 19 C 6.839938 4.972631 4.702315 14.200871 3.854669 20 C 6.787328 4.588563 4.960702 13.510224 3.842387 21 C 6.100803 2.198877 1.322750 12.516156 3.526180 22 C 2.315741 6.492986 7.947644 7.761998 4.759995 23 C 7.360903 5.158277 5.022419 14.445676 4.320819 24 C 2.460518 6.874323 8.790663 5.387768 5.526446 25 C 6.532119 1.322008 1.355502 12.110839 4.072688 26 C 3.739740 8.072498 9.901613 4.831521 6.815092 27 C 2.841778 6.697690 8.795110 4.832428 5.588200 28 C 4.877891 8.964657 10.882456 3.509046 7.920818 29 C 4.226070 7.744862 9.882859 3.508934 6.889175 30 C 5.070861 8.817233 10.873012 2.595999 7.951741 31 C 6.474840 9.976658 12.058183 1.158023 9.281878 32 H 3.328665 4.933887 5.913580 10.941132 2.140853 33 H 3.033939 2.720942 4.204936 9.487095 2.159551 34 H 3.995561 3.302476 3.914499 11.065422 2.200596 35 H 2.751196 5.336750 7.093574 9.271114 2.809734 36 H 4.032201 5.491671 6.787325 11.024451 2.768889 37 H 3.215352 6.409061 7.848831 10.085318 3.494321 38 H 3.797857 2.055207 4.152951 9.740328 1.936726 39 H 5.212500 3.577062 4.908175 11.445805 2.724766 40 H 7.582951 5.776262 5.184046 15.051443 4.715226 41 H 7.523455 5.203281 5.605541 13.909309 4.717900 42 H 6.400230 3.226300 2.155050 13.071905 3.916521 43 H 3.358605 7.323512 8.675117 7.725182 5.770460 44 H 7.265468 2.101903 2.150913 12.360106 4.910853 45 H 4.092391 8.463870 10.135052 5.635984 7.100215 46 H 2.469270 5.932147 8.091589 5.651793 4.804727 47 H 5.842720 9.921769 11.777406 3.488639 8.902057 48 H 4.861381 7.893005 10.093969 3.487858 7.223519 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842075 4.493777 17 C 3.548180 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423691 5.880131 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855467 5.829070 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797882 2.528004 3.431148 6.003089 5.393367 22 C 3.914127 4.505159 6.161813 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512453 24 C 4.939840 5.570883 7.019270 5.312008 3.585224 25 C 5.598229 3.473735 4.010458 6.515852 6.179950 26 C 6.159172 6.716602 8.316776 6.568957 4.720257 27 C 5.224671 5.822196 7.024043 5.364069 4.127369 28 C 7.354165 7.855854 9.421996 7.643056 5.971358 29 C 6.588020 7.103794 8.298213 6.631020 5.513020 30 C 7.537123 8.023612 9.412983 7.668829 6.301246 31 C 8.921037 9.361497 10.721541 8.980815 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641989 34 H 2.721568 1.089888 2.897711 4.203726 3.032327 35 H 2.160379 4.171545 3.510876 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765761 3.750084 39 H 3.734347 3.917319 2.133453 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647466 6.479543 41 H 5.603598 5.735988 3.423553 5.339168 6.998870 42 H 4.941871 2.860904 3.751947 6.230069 5.527923 43 H 4.948928 5.362888 7.158450 5.825835 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334176 6.887205 8.583442 6.863092 4.839222 46 H 4.579998 5.212720 6.172616 4.622284 3.727308 47 H 8.291486 8.764151 10.409938 8.611897 6.866473 48 H 7.059690 7.540702 8.549397 6.971589 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633798 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401578 4.185876 6.868519 4.128870 4.805683 22 C 6.651425 7.246892 1.368359 8.006975 8.521083 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910265 7.745736 1.475051 9.257617 9.116915 25 C 4.533768 4.154342 7.383656 5.130471 4.786735 26 C 9.125239 9.106567 2.508086 10.486773 10.473628 27 C 8.098376 7.515910 2.484279 9.394691 8.888343 28 C 10.321110 10.100869 3.778925 11.674091 11.479337 29 C 9.421814 8.687397 3.763702 10.699794 10.047165 30 C 10.453323 9.913216 4.266679 11.770252 11.286015 31 C 11.807305 11.138915 5.704639 13.108802 12.500369 32 H 2.765816 3.845691 4.315068 3.985490 4.810483 33 H 4.123062 4.471048 3.658265 5.449168 5.722677 34 H 2.942119 4.210396 4.678864 4.230090 5.210260 35 H 4.552814 3.775094 4.070737 5.569220 4.934512 36 H 3.383039 2.957973 5.335181 4.158131 3.802927 37 H 4.575417 4.589121 4.290362 5.533032 5.540164 38 H 3.962984 2.852511 4.917312 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334831 4.694005 7.093374 3.997005 5.205265 43 H 7.566883 8.281939 2.213608 8.913894 9.544529 44 H 5.408039 4.673711 8.124523 5.877126 5.189392 45 H 9.248790 9.498293 2.735455 10.613619 10.840182 46 H 7.329474 6.550640 2.673134 8.580910 7.912122 47 H 11.257257 11.134355 4.655281 12.619153 12.511493 48 H 9.760947 8.771223 4.633783 10.983284 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756790 8.825572 0.000000 24 C 7.932649 2.536754 9.768171 0.000000 25 C 2.091380 7.701590 5.218111 8.161542 0.000000 26 C 9.016684 3.022852 11.071967 1.401331 9.327161 27 C 8.097708 3.766675 9.713781 1.400830 7.978395 28 C 10.092642 4.404631 12.174690 2.421930 10.200889 29 C 9.278259 4.948049 10.948604 2.421955 8.979486 30 C 10.209949 5.203196 12.118232 2.791768 10.042123 31 C 11.472125 6.616982 13.395277 4.229745 11.160849 32 H 4.769912 4.230656 4.837877 5.697189 5.924882 33 H 3.245936 3.816546 6.102169 4.690347 3.888579 34 H 2.642890 4.443042 5.188468 5.969767 4.134629 35 H 6.321159 4.869407 5.695649 4.862486 6.510623 36 H 5.984887 5.798554 4.303497 6.374880 6.461485 37 H 6.875296 4.678237 5.931025 5.331027 7.535735 38 H 3.771041 5.621916 5.057838 5.622007 3.251372 39 H 4.681278 7.217052 3.372359 7.354219 4.239332 40 H 4.580730 8.523523 2.163012 9.986184 5.828803 41 H 5.642708 9.388622 2.141469 9.781376 5.301372 42 H 1.081183 6.860301 4.882262 8.271649 3.152297 43 H 7.556098 1.079913 9.796086 2.941718 8.487511 44 H 3.135697 8.551171 5.751585 8.773852 1.080495 45 H 9.161742 2.727309 11.317066 2.161938 9.694164 46 H 7.452064 4.030741 8.802830 2.146602 7.216371 47 H 10.967319 5.068591 13.169407 3.406316 11.137864 48 H 9.607160 5.890277 11.100383 3.406658 9.083264 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805639 6.152142 8.075713 7.531148 8.391603 33 H 5.791003 4.968490 6.890032 6.212684 7.070265 34 H 7.000881 6.436858 8.233025 7.758034 8.565578 35 H 6.182772 4.661293 7.123072 5.844568 6.977068 36 H 7.650661 6.348515 8.708097 7.583921 8.677957 37 H 6.461614 5.534675 7.555168 6.775362 7.690784 38 H 6.961066 5.265390 7.823503 6.355127 7.558981 39 H 8.745035 6.945281 9.631408 8.024837 9.310719 40 H 11.157120 10.229986 12.392809 11.561924 12.577255 41 H 11.162610 9.422457 12.094650 10.502267 11.793796 42 H 9.285911 8.598156 10.441534 9.833433 10.689212 43 H 2.916436 4.304144 4.247117 5.302375 5.277110 44 H 9.946166 8.446703 10.719056 9.338795 10.440334 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395797 3.329844 0.000000 34 H 9.944212 2.562703 1.782589 0.000000 35 H 8.225655 3.061660 4.268073 4.699099 0.000000 36 H 9.962461 2.502750 4.747442 4.522412 1.777525 37 H 9.003389 2.488263 4.908821 4.831631 1.774765 38 H 8.739332 4.038688 2.567067 3.506803 3.449901 39 H 10.467703 4.299866 4.513671 4.670841 3.444435 40 H 13.942297 4.520554 6.127526 4.696458 6.455542 41 H 12.944054 5.784573 6.577342 6.217749 5.485597 42 H 11.998111 4.678502 3.636795 2.534850 6.707001 43 H 6.619222 5.166828 4.631553 5.204886 5.932001 44 H 11.470910 6.865009 4.778155 5.186414 7.124645 45 H 4.587410 6.826081 5.996192 7.005308 6.638230 46 H 4.600929 5.591835 4.464390 5.936692 3.820857 47 H 2.674192 8.951253 7.785085 9.073341 8.137815 48 H 2.673171 8.067473 6.698039 8.297788 6.073005 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800759 0.000000 39 H 3.093380 4.631358 2.391060 0.000000 40 H 4.977879 6.202302 5.988738 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205818 6.991660 4.582244 5.346691 4.211629 43 H 6.842894 5.655453 6.600203 8.272010 9.364266 44 H 7.148116 8.296823 3.768505 4.600385 6.604082 45 H 7.950563 6.661295 7.481515 9.248914 11.196144 46 H 5.532157 4.945179 4.343712 5.923234 9.467840 47 H 9.688482 8.460734 8.857930 10.691077 13.300756 48 H 7.839261 7.199080 6.447327 8.003394 11.901974 41 42 43 44 45 41 H 0.000000 42 H 6.128413 0.000000 43 H 10.430955 7.511395 0.000000 44 H 5.504405 4.168697 9.340399 0.000000 45 H 11.600740 9.309174 2.267599 10.392471 0.000000 46 H 8.400487 8.019873 4.773705 7.653095 4.295278 47 H 13.147824 11.269424 4.703302 11.666512 2.461431 48 H 10.446681 10.252891 6.322221 9.328025 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554795109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000702 -0.000003115 -0.000001971 2 9 0.000000461 -0.000002428 -0.000000208 3 9 -0.000000278 0.000001272 0.000000505 4 8 -0.000000303 0.000001405 0.000000656 5 7 0.000000050 -0.000001155 0.000003073 6 7 0.000000146 -0.000000190 -0.000001517 7 7 -0.000000288 0.000000248 0.000003973 8 7 -0.000000127 -0.000001265 0.000005177 9 7 -0.000000440 0.000002744 -0.000000970 10 6 -0.000000014 0.000000011 0.000000253 11 6 0.000000197 -0.000000466 -0.000001565 12 6 0.000000177 -0.000001390 0.000001450 13 6 -0.000000094 0.000000348 0.000000298 14 6 -0.000000027 0.000001025 -0.000002762 15 6 0.000000282 -0.000001105 -0.000001653 16 6 0.000000171 -0.000000878 0.000000106 17 6 -0.000000402 0.000001938 0.000000617 18 6 0.000000309 -0.000001099 -0.000001651 19 6 0.000000115 -0.000000618 0.000000152 20 6 -0.000000480 0.000002262 0.000000679 21 6 0.000000158 -0.000002020 0.000003841 22 6 0.000000651 -0.000002792 -0.000001909 23 6 -0.000000206 0.000000981 0.000000442 24 6 0.000000126 -0.000000303 -0.000001524 25 6 -0.000000331 0.000000146 0.000005243 26 6 0.000000361 -0.000001084 -0.000001903 27 6 -0.000000169 0.000001296 -0.000001007 28 6 0.000000180 -0.000000301 -0.000001798 29 6 -0.000000301 0.000002073 -0.000000823 30 6 -0.000000151 0.000001274 -0.000001232 31 6 -0.000000428 0.000002080 -0.000001024 32 1 0.000000399 -0.000001429 -0.000001958 33 1 0.000000171 -0.000001436 0.000001590 34 1 0.000000431 -0.000002596 0.000001004 35 1 -0.000000230 0.000002009 -0.000002406 36 1 -0.000000114 0.000001481 -0.000002727 37 1 0.000000123 0.000000665 -0.000004034 38 1 -0.000000409 0.000001544 0.000001868 39 1 -0.000000596 0.000002916 0.000000780 40 1 0.000000307 -0.000001610 -0.000000030 41 1 -0.000000717 0.000003486 0.000000910 42 1 0.000000374 -0.000003155 0.000003392 43 1 0.000000840 -0.000003748 -0.000002008 44 1 -0.000000575 0.000001034 0.000006179 45 1 0.000000591 -0.000002359 -0.000002319 46 1 -0.000000324 0.000001928 -0.000000702 47 1 0.000000297 -0.000000960 -0.000002060 48 1 -0.000000612 0.000003338 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000047 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= 2.77D-11 DEPred=-1.05D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00057 0.00280 0.00363 0.00458 0.00593 Eigenvalues --- 0.00848 0.00969 0.01333 0.01500 0.01522 Eigenvalues --- 0.01589 0.01819 0.01926 0.02091 0.02103 Eigenvalues --- 0.02148 0.02153 0.02184 0.02188 0.02197 Eigenvalues --- 0.02200 0.02207 0.02215 0.02238 0.02261 Eigenvalues --- 0.02268 0.02277 0.02282 0.02309 0.02487 Eigenvalues --- 0.02501 0.02541 0.02792 0.02823 0.04058 Eigenvalues --- 0.04890 0.05154 0.05373 0.05641 0.05705 Eigenvalues --- 0.05729 0.05829 0.06719 0.07161 0.07258 Eigenvalues --- 0.07830 0.08469 0.08767 0.09239 0.12523 Eigenvalues --- 0.14331 0.15049 0.15791 0.15966 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16031 0.16056 0.16093 0.16277 0.17289 Eigenvalues --- 0.17689 0.19732 0.20471 0.20981 0.22105 Eigenvalues --- 0.22476 0.22749 0.23258 0.23815 0.24115 Eigenvalues --- 0.24269 0.24668 0.24898 0.24982 0.25007 Eigenvalues --- 0.25414 0.25857 0.26005 0.27153 0.27767 Eigenvalues --- 0.28436 0.29058 0.29883 0.31030 0.31575 Eigenvalues --- 0.32682 0.33784 0.34092 0.34141 0.34563 Eigenvalues --- 0.34572 0.34657 0.34853 0.34977 0.35192 Eigenvalues --- 0.35476 0.35504 0.35555 0.35633 0.35653 Eigenvalues --- 0.35669 0.35754 0.35916 0.36140 0.36411 Eigenvalues --- 0.37413 0.39927 0.41023 0.42005 0.42526 Eigenvalues --- 0.42967 0.43451 0.44318 0.46018 0.46185 Eigenvalues --- 0.46661 0.46841 0.47352 0.47531 0.47688 Eigenvalues --- 0.48073 0.49433 0.49524 0.50476 0.52472 Eigenvalues --- 0.52891 0.53344 0.54991 0.56630 0.60520 Eigenvalues --- 0.63857 0.66025 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.81542152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46992 0.53008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 -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 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.027293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551652 2.612940 2 9 0 -3.555104 -0.922809 1.741023 3 9 0 -6.939253 -0.986347 -1.489697 4 8 0 -0.783661 0.305898 -1.222779 5 7 0 -2.202665 2.004554 0.783895 6 7 0 1.568932 -1.037417 0.238786 7 7 0 -1.993808 2.742338 -0.326039 8 7 0 -3.828355 3.466529 0.764703 9 7 0 8.696018 0.782054 -1.730445 10 6 0 -1.506524 -0.179906 -0.117322 11 6 0 -0.867712 -1.538433 0.290346 12 6 0 -1.386797 0.833844 1.046047 13 6 0 -2.976339 -0.397636 -0.489751 14 6 0 -0.783184 -2.491322 -0.904672 15 6 0 0.498404 -1.350266 0.899355 16 6 0 -3.934560 -0.763542 0.453685 17 6 0 -3.420671 -0.238468 -1.802996 18 6 0 2.668658 -0.933050 1.066941 19 6 0 -5.270122 -0.967439 0.153962 20 6 0 -4.752577 -0.434098 -2.157532 21 6 0 -3.305254 2.438814 1.412650 22 6 0 2.415553 -1.174324 2.389866 23 6 0 -5.652257 -0.795303 -1.167873 24 6 0 3.973396 -0.574188 0.479871 25 6 0 -2.992463 3.607959 -0.292968 26 6 0 5.157650 -0.666671 1.223322 27 6 0 4.033521 -0.131387 -0.847773 28 6 0 6.374794 -0.316707 0.660799 29 6 0 5.246255 0.219584 -1.421609 30 6 0 6.420271 0.128627 -0.665916 31 6 0 7.680871 0.490567 -1.255546 32 1 0 -1.519940 -1.970046 1.056761 33 1 0 -0.342303 1.143736 1.130165 34 1 0 -1.717416 0.407343 1.992959 35 1 0 -0.124242 -2.073187 -1.666317 36 1 0 -1.773021 -2.650714 -1.338317 37 1 0 -0.383651 -3.455791 -0.584234 38 1 0 -1.025750 1.241046 -1.342337 39 1 0 -2.695435 0.037638 -2.559353 40 1 0 -5.980281 -1.247161 0.921827 41 1 0 -5.094463 -0.311547 -3.178032 42 1 0 -3.673177 1.985841 2.322818 43 1 0 3.094756 -1.143890 3.228895 44 1 0 -3.114149 4.364726 -1.054522 45 1 0 5.135034 -1.025851 2.246386 46 1 0 3.116501 -0.064131 -1.421043 47 1 0 7.289146 -0.391460 1.238424 48 1 0 5.289833 0.564455 -2.448577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531810 4.239663 6.295431 0.000000 5 N 4.975184 3.363724 6.045657 2.987598 0.000000 6 N 2.561260 5.340937 8.682136 3.078208 4.876031 7 N 5.885887 4.488172 6.301953 2.864409 1.349036 8 N 7.044494 4.504903 5.881166 4.817659 2.186460 9 N 9.345424 12.847087 15.736800 9.505196 11.251564 10 C 3.802657 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387083 3.818173 12 C 3.569624 2.875826 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140468 6.364306 2.815250 5.007903 15 C 1.744671 4.161977 7.820406 2.981614 4.308587 16 C 5.224515 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754417 3.634101 18 C 2.535090 6.260168 9.942393 4.323923 5.695561 19 C 6.535731 2.337101 2.342641 4.862627 4.317274 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819585 3.386851 5.775924 4.225311 1.341499 22 C 1.715363 6.011074 10.129104 5.047498 5.832011 23 C 7.479773 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641359 11.096620 5.128661 6.699707 25 C 7.008953 4.998154 6.173894 4.080069 2.086701 26 C 4.698799 8.731879 12.401521 6.498344 7.842370 27 C 4.972761 8.057012 11.024736 4.851504 6.790773 28 C 6.074041 10.006854 13.503218 7.428255 8.886856 29 C 6.290231 9.421848 12.245224 6.033810 7.970995 30 C 6.756129 10.315376 13.431257 7.227596 8.942934 31 C 8.189864 11.714273 14.696398 8.466609 10.204692 32 H 2.789596 2.388894 6.068036 3.304289 4.042031 33 H 3.266882 3.868572 7.410848 2.536358 2.078907 34 H 3.216437 2.282515 6.429529 3.350099 2.061162 35 H 4.400100 4.970327 6.903390 2.508308 5.191469 36 H 4.818931 3.955226 5.429823 3.119894 5.134189 37 H 3.892181 4.677706 7.063564 3.836412 5.915738 38 H 5.159659 4.537291 6.320800 0.973346 2.547339 39 H 6.418625 4.489401 4.494742 2.348036 3.910101 40 H 6.953088 2.580265 2.608275 5.832339 4.986287 41 H 8.325532 5.190410 2.590189 4.773601 5.424360 42 H 5.676772 2.968614 5.834075 4.872655 2.128624 43 H 2.451553 6.817865 11.089241 6.079589 6.629736 44 H 7.964967 5.997294 6.592024 4.683329 3.127457 45 H 4.424565 8.705430 12.639157 6.988534 8.072426 46 H 4.904316 7.432785 10.098187 3.922689 6.118393 47 H 6.775134 10.868887 14.499789 8.468414 9.800100 48 H 7.116331 9.899375 12.364263 6.201352 8.286150 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049315 2.253827 0.000000 9 N 7.614702 10.958441 13.049601 0.000000 10 C 3.212565 2.969935 4.411956 10.373976 0.000000 11 C 2.488154 4.469118 5.834387 10.046551 1.555593 12 C 3.590213 2.427639 3.601581 10.458238 1.547724 13 C 4.647535 3.294177 4.151067 11.797241 1.531818 14 C 2.992287 5.402927 6.896077 10.062413 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534386 16 C 5.514491 4.082363 4.242819 12.910878 2.561648 17 C 5.450077 3.619744 4.526178 12.159806 2.551252 18 C 1.380626 6.098151 7.852313 6.862654 4.404753 19 C 6.839939 4.972633 4.702315 14.200872 3.854669 20 C 6.787328 4.588564 4.960699 13.510223 3.842387 21 C 6.100806 2.198877 1.322750 12.516167 3.526179 22 C 2.315741 6.492984 7.947645 7.761998 4.759994 23 C 7.360903 5.158279 5.022418 14.445675 4.320819 24 C 2.460518 6.874326 8.790669 5.387768 5.526448 25 C 6.532122 1.322008 1.355502 12.110849 4.072688 26 C 3.739740 8.072497 9.901614 4.831521 6.815092 27 C 2.841778 6.697700 8.795122 4.832428 5.588203 28 C 4.877892 8.964658 10.882460 3.509046 7.920818 29 C 4.226069 7.744873 9.882872 3.508934 6.889178 30 C 5.070861 8.817240 10.873021 2.596000 7.951743 31 C 6.474840 9.976665 12.058194 1.158023 9.281880 32 H 3.328665 4.933887 5.913580 10.941132 2.140853 33 H 3.033943 2.720942 4.204936 9.487104 2.159551 34 H 3.995565 3.302476 3.914499 11.065430 2.200596 35 H 2.751195 5.336750 7.093573 9.271111 2.809734 36 H 4.032200 5.491672 6.787323 11.024447 2.768889 37 H 3.215350 6.409062 7.848830 10.085312 3.494321 38 H 3.797857 2.055207 4.152950 9.740332 1.936726 39 H 5.212500 3.577062 4.908172 11.445804 2.724766 40 H 7.582951 5.776265 5.184047 15.051445 4.715227 41 H 7.523455 5.203282 5.605537 13.909307 4.717900 42 H 6.400234 3.226300 2.155050 13.071917 3.916520 43 H 3.358605 7.323510 8.675118 7.725183 5.770460 44 H 7.265470 2.101903 2.150913 12.360115 4.910853 45 H 4.092392 8.463864 10.135048 5.635984 7.100213 46 H 2.469268 5.932162 8.091605 5.651793 4.804732 47 H 5.842721 9.921767 11.777408 3.488639 8.902057 48 H 4.861380 7.893020 10.093987 3.487858 7.223524 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842074 4.493777 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423693 5.880131 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855465 5.829070 20 C 4.722694 4.816542 2.436770 4.643050 6.144650 21 C 4.797882 2.528004 3.431146 6.003088 5.393368 22 C 3.914127 4.505159 6.161813 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162716 6.512454 24 C 4.939840 5.570887 7.019270 5.312006 3.585224 25 C 5.598229 3.473735 4.010459 6.515852 6.179950 26 C 6.159172 6.716603 8.316776 6.568958 4.720257 27 C 5.224670 5.822205 7.024045 5.364064 4.127369 28 C 7.354165 7.855856 9.421996 7.643056 5.971358 29 C 6.588020 7.103803 8.298215 6.631015 5.513020 30 C 7.537123 8.023619 9.412984 7.668826 6.301246 31 C 8.921036 9.361504 10.721542 8.980812 7.721405 32 H 1.095026 2.807070 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897711 4.203726 3.032329 35 H 2.160379 4.171546 3.510874 1.090479 2.737330 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765761 3.750083 39 H 3.734348 3.917319 2.133454 3.576355 4.908110 40 H 5.159648 5.044413 3.426063 5.647464 6.479544 41 H 5.603598 5.735987 3.423553 5.339168 6.998870 42 H 4.941870 2.860904 3.751945 6.230068 5.527924 43 H 4.948928 5.362889 7.158451 5.825836 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334177 6.887203 8.583442 6.863095 4.839223 46 H 4.579997 5.212733 6.172619 4.622276 3.727307 47 H 8.291486 8.764153 10.409938 8.611898 6.866473 48 H 7.059689 7.540713 8.549399 6.971582 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401577 4.185874 6.868523 4.128869 4.805681 22 C 6.651426 7.246891 1.368359 8.006977 8.521083 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745736 1.475051 9.257618 9.116914 25 C 4.533769 4.154341 7.383657 5.130472 4.786735 26 C 9.125240 9.106566 2.508086 10.486774 10.473627 27 C 8.098378 7.515910 2.484279 9.394692 8.888342 28 C 10.321111 10.100869 3.778925 11.674092 11.479336 29 C 9.421816 8.687397 3.763701 10.699796 10.047165 30 C 10.453324 9.913216 4.266679 11.770253 11.286014 31 C 11.807306 11.138915 5.704639 13.108803 12.500368 32 H 2.765816 3.845692 4.315068 3.985490 4.810484 33 H 4.123063 4.471048 3.658268 5.449168 5.722677 34 H 2.942119 4.210395 4.678868 4.230090 5.210260 35 H 4.552812 3.775092 4.070737 5.569217 4.934511 36 H 3.383037 2.957974 5.335180 4.158128 3.802927 37 H 4.575416 4.589122 4.290360 5.533031 5.540164 38 H 3.962984 2.852510 4.917312 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334830 4.694002 7.093378 3.997003 5.205262 43 H 7.566884 8.281938 2.213608 8.913895 9.544529 44 H 5.408040 4.673710 8.124524 5.877128 5.189392 45 H 9.248790 9.498292 2.735455 10.613620 10.840181 46 H 7.329477 6.550641 2.673134 8.580912 7.912122 47 H 11.257257 11.134354 4.655281 12.619154 12.511492 48 H 9.760949 8.771223 4.633783 10.983286 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756789 8.825573 0.000000 24 C 7.932655 2.536754 9.768171 0.000000 25 C 2.091380 7.701589 5.218111 8.161546 0.000000 26 C 9.016686 3.022852 11.071967 1.401331 9.327161 27 C 8.097720 3.766676 9.713782 1.400830 7.978406 28 C 10.092646 4.404631 12.174689 2.421930 10.200891 29 C 9.278271 4.948049 10.948604 2.421955 8.979498 30 C 10.209958 5.203196 12.118232 2.791769 10.042131 31 C 11.472135 6.616983 13.395277 4.229745 11.160857 32 H 4.769911 4.230656 4.837878 5.697189 5.924882 33 H 3.245937 3.816546 6.102169 4.690353 3.888579 34 H 2.642890 4.443044 5.188468 5.969772 4.134629 35 H 6.321158 4.869408 5.695647 4.862484 6.510623 36 H 5.984886 5.798554 4.303496 6.374879 6.461485 37 H 6.875295 4.678237 5.931024 5.331024 7.535735 38 H 3.771040 5.621914 5.057838 5.622008 3.251372 39 H 4.681275 7.217051 3.372359 7.354218 4.239331 40 H 4.580730 8.523524 2.163012 9.986185 5.828805 41 H 5.642705 9.388621 2.141469 9.781375 5.301371 42 H 1.081183 6.860304 4.882259 8.271655 3.152297 43 H 7.556100 1.079913 9.796087 2.941718 8.487510 44 H 3.135697 8.551169 5.751586 8.773855 1.080495 45 H 9.161740 2.727308 11.317066 2.161939 9.694159 46 H 7.452079 4.030742 8.802830 2.146602 7.216386 47 H 10.967321 5.068590 13.169407 3.406316 11.137863 48 H 9.607176 5.890278 11.100383 3.406658 9.083281 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805640 6.152141 8.075713 7.531147 8.391602 33 H 5.791005 4.968502 6.890036 6.212695 7.070273 34 H 7.000884 6.436868 8.233029 7.758043 8.565585 35 H 6.182773 4.661287 7.123072 5.844563 6.977065 36 H 7.650662 6.348510 8.708097 7.583916 8.677955 37 H 6.461615 5.534666 7.555167 6.775354 7.690779 38 H 6.961064 5.265395 7.823503 6.355133 7.558984 39 H 8.745034 6.945281 9.631407 8.024836 9.310718 40 H 11.157121 10.229988 12.392810 11.561926 12.577257 41 H 11.162609 9.422455 12.094648 10.502265 11.793794 42 H 9.285914 8.598168 10.441540 9.833446 10.689221 43 H 2.916435 4.304145 4.247117 5.302376 5.277111 44 H 9.946164 8.446713 10.719057 9.338807 10.440340 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395806 3.329843 0.000000 34 H 9.944219 2.562702 1.782589 0.000000 35 H 8.225652 3.061660 4.268074 4.699099 0.000000 36 H 9.962458 2.502750 4.747442 4.522412 1.777525 37 H 9.003384 2.488263 4.908821 4.831631 1.774765 38 H 8.739336 4.038688 2.567067 3.506803 3.449901 39 H 10.467701 4.299868 4.513671 4.670841 3.444435 40 H 13.942299 4.520554 6.127527 4.696459 6.455540 41 H 12.944052 5.784574 6.577342 6.217749 5.485595 42 H 11.998122 4.678501 3.636795 2.534850 6.707000 43 H 6.619223 5.166828 4.631552 5.204888 5.932001 44 H 11.470918 6.865009 4.778155 5.186414 7.124645 45 H 4.587410 6.826082 5.996189 7.005308 6.638233 46 H 4.600929 5.591834 4.464406 5.936703 3.820848 47 H 2.674192 8.951253 7.785086 9.073344 8.137816 48 H 2.673171 8.067472 6.698053 8.297799 6.072998 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962856 4.800759 0.000000 39 H 3.093382 4.631359 2.391060 0.000000 40 H 4.977875 6.202300 5.988738 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502005 4.297544 42 H 6.205815 6.991659 4.582243 5.346688 4.211628 43 H 6.842894 5.655453 6.600201 8.272009 9.364268 44 H 7.148117 8.296824 3.768505 4.600384 6.604085 45 H 7.950567 6.661299 7.481511 9.248913 11.196145 46 H 5.532150 4.945167 4.343722 5.923234 9.467842 47 H 9.688483 8.460735 8.857929 10.691076 13.300757 48 H 7.839255 7.199069 6.447335 8.003394 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128409 0.000000 43 H 10.430954 7.511398 0.000000 44 H 5.504405 4.168697 9.340397 0.000000 45 H 11.600739 9.309173 2.267596 10.392465 0.000000 46 H 8.400485 8.019888 4.773706 7.653111 4.295278 47 H 13.147823 11.269427 4.703301 11.666510 2.461430 48 H 10.446679 10.252907 6.322222 9.328042 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553623145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 -0.000003154 -0.000001982 2 9 0.000000471 -0.000002408 -0.000000206 3 9 -0.000000290 0.000001282 0.000000515 4 8 -0.000000325 0.000001405 0.000000659 5 7 -0.000000012 -0.000001139 0.000003065 6 7 0.000000083 -0.000000195 -0.000001550 7 7 -0.000000306 0.000000169 0.000003913 8 7 -0.000000086 -0.000001231 0.000005252 9 7 -0.000000427 0.000002786 -0.000000962 10 6 -0.000000010 0.000000004 0.000000268 11 6 0.000000189 -0.000000436 -0.000001566 12 6 0.000000173 -0.000001405 0.000001444 13 6 -0.000000107 0.000000348 0.000000301 14 6 -0.000000027 0.000001033 -0.000002772 15 6 0.000000308 -0.000001090 -0.000001659 16 6 0.000000181 -0.000000867 0.000000085 17 6 -0.000000387 0.000001913 0.000000630 18 6 0.000000289 -0.000001133 -0.000001645 19 6 0.000000098 -0.000000596 0.000000142 20 6 -0.000000464 0.000002255 0.000000674 21 6 0.000000203 -0.000002008 0.000003885 22 6 0.000000643 -0.000002788 -0.000001838 23 6 -0.000000207 0.000000979 0.000000457 24 6 0.000000150 -0.000000314 -0.000001524 25 6 -0.000000343 0.000000120 0.000005215 26 6 0.000000406 -0.000001163 -0.000001893 27 6 -0.000000168 0.000001368 -0.000001042 28 6 0.000000203 -0.000000311 -0.000001933 29 6 -0.000000192 0.000002143 -0.000000749 30 6 -0.000000062 0.000001317 -0.000001272 31 6 -0.000000619 0.000001997 -0.000000948 32 1 0.000000400 -0.000001438 -0.000001958 33 1 0.000000171 -0.000001427 0.000001594 34 1 0.000000431 -0.000002583 0.000000990 35 1 -0.000000236 0.000002001 -0.000002397 36 1 -0.000000107 0.000001482 -0.000002722 37 1 0.000000124 0.000000664 -0.000004034 38 1 -0.000000396 0.000001547 0.000001859 39 1 -0.000000597 0.000002893 0.000000780 40 1 0.000000305 -0.000001595 -0.000000027 41 1 -0.000000718 0.000003477 0.000000904 42 1 0.000000390 -0.000003129 0.000003386 43 1 0.000000839 -0.000003739 -0.000002009 44 1 -0.000000583 0.000001033 0.000006164 45 1 0.000000589 -0.000002416 -0.000002336 46 1 -0.000000351 0.000001970 -0.000000690 47 1 0.000000284 -0.000001011 -0.000002067 48 1 -0.000000638 0.000003391 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001694 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 0.000000049 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= 3.37D-11 DEPred=-8.03D-12 R=-4.19D+00 Trust test=-4.19D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00107 0.00255 0.00358 0.00481 0.00569 Eigenvalues --- 0.00873 0.00959 0.01255 0.01488 0.01506 Eigenvalues --- 0.01593 0.01820 0.01916 0.02091 0.02103 Eigenvalues --- 0.02148 0.02154 0.02182 0.02189 0.02194 Eigenvalues --- 0.02199 0.02208 0.02216 0.02238 0.02259 Eigenvalues --- 0.02269 0.02276 0.02282 0.02310 0.02481 Eigenvalues --- 0.02504 0.02531 0.02793 0.02820 0.04057 Eigenvalues --- 0.04881 0.05127 0.05369 0.05640 0.05699 Eigenvalues --- 0.05727 0.05843 0.06685 0.06987 0.07022 Eigenvalues --- 0.07787 0.08414 0.08716 0.09231 0.12395 Eigenvalues --- 0.14038 0.14936 0.15750 0.15955 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16030 0.16052 0.16093 0.16254 0.17258 Eigenvalues --- 0.17580 0.19393 0.20575 0.21063 0.22102 Eigenvalues --- 0.22474 0.22756 0.23224 0.23801 0.24076 Eigenvalues --- 0.24254 0.24593 0.24892 0.24969 0.25005 Eigenvalues --- 0.25396 0.25838 0.25977 0.27070 0.27753 Eigenvalues --- 0.28268 0.29018 0.29857 0.31031 0.31527 Eigenvalues --- 0.32671 0.33796 0.34018 0.34122 0.34557 Eigenvalues --- 0.34569 0.34652 0.34849 0.34971 0.35117 Eigenvalues --- 0.35474 0.35503 0.35521 0.35613 0.35654 Eigenvalues --- 0.35679 0.35732 0.35915 0.36140 0.36389 Eigenvalues --- 0.37305 0.39879 0.40637 0.42021 0.42440 Eigenvalues --- 0.42883 0.43434 0.44273 0.45927 0.46050 Eigenvalues --- 0.46580 0.46794 0.47313 0.47501 0.47673 Eigenvalues --- 0.48069 0.48965 0.49525 0.50187 0.52471 Eigenvalues --- 0.52887 0.53242 0.54970 0.56622 0.60410 Eigenvalues --- 0.63665 0.65970 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.96033622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54431 0.45569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 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-0.00000 -0.00073 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 -0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 -0.00000 0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 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=-4.702257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551657 2.612939 2 9 0 -3.555103 -0.922804 1.741025 3 9 0 -6.939256 -0.986342 -1.489690 4 8 0 -0.783661 0.305893 -1.222783 5 7 0 -2.202660 2.004554 0.783891 6 7 0 1.568931 -1.037420 0.238786 7 7 0 -1.993804 2.742335 -0.326044 8 7 0 -3.828349 3.466531 0.764700 9 7 0 8.696015 0.782066 -1.730440 10 6 0 -1.506524 -0.179908 -0.117324 11 6 0 -0.867713 -1.538436 0.290345 12 6 0 -1.386794 0.833843 1.046043 13 6 0 -2.976339 -0.397637 -0.489751 14 6 0 -0.783185 -2.491326 -0.904672 15 6 0 0.498403 -1.350269 0.899354 16 6 0 -3.934560 -0.763540 0.453687 17 6 0 -3.420673 -0.238471 -1.802995 18 6 0 2.668657 -0.933053 1.066941 19 6 0 -5.270123 -0.967434 0.153966 20 6 0 -4.752580 -0.434099 -2.157530 21 6 0 -3.305248 2.438816 1.412647 22 6 0 2.415552 -1.174330 2.389866 23 6 0 -5.652259 -0.795300 -1.167869 24 6 0 3.973395 -0.574189 0.479871 25 6 0 -2.992458 3.607959 -0.292972 26 6 0 5.157649 -0.666675 1.223321 27 6 0 4.033519 -0.131381 -0.847770 28 6 0 6.374793 -0.316707 0.660800 29 6 0 5.246252 0.219592 -1.421605 30 6 0 6.420269 0.128633 -0.665913 31 6 0 7.680868 0.490576 -1.255541 32 1 0 -1.519941 -1.970048 1.056760 33 1 0 -0.342299 1.143734 1.130159 34 1 0 -1.717412 0.407343 1.992957 35 1 0 -0.124242 -2.073192 -1.666317 36 1 0 -1.773023 -2.650717 -1.338318 37 1 0 -0.383654 -3.455795 -0.584234 38 1 0 -1.025749 1.241041 -1.342342 39 1 0 -2.695437 0.037632 -2.559354 40 1 0 -5.980281 -1.247153 0.921832 41 1 0 -5.094467 -0.311550 -3.178029 42 1 0 -3.673170 1.985845 2.322817 43 1 0 3.094755 -1.143896 3.228894 44 1 0 -3.114144 4.364725 -1.054527 45 1 0 5.135034 -1.025859 2.246384 46 1 0 3.116498 -0.064123 -1.421039 47 1 0 7.289145 -0.391462 1.238424 48 1 0 5.289831 0.564469 -2.448571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531813 4.239663 6.295431 0.000000 5 N 4.975186 3.363723 6.045657 2.987598 0.000000 6 N 2.561260 5.340935 8.682136 3.078208 4.876028 7 N 5.885889 4.488171 6.301952 2.864409 1.349036 8 N 7.044495 4.504901 5.881165 4.817659 2.186460 9 N 9.345423 12.847082 15.736801 9.505194 11.251553 10 C 3.802658 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818173 12 C 3.569626 2.875826 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953374 4.140471 6.364309 2.815249 5.007902 15 C 1.744671 4.161976 7.820406 2.981615 4.308586 16 C 5.224514 1.351514 3.585325 3.725909 3.281897 17 C 6.219249 3.611988 3.610803 2.754416 3.634102 18 C 2.535090 6.260166 9.942393 4.323924 5.695558 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819586 3.386850 5.775923 4.225311 1.341499 22 C 1.715363 6.011072 10.129103 5.047500 5.832010 23 C 7.479772 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641356 11.096621 5.128660 6.699702 25 C 7.008955 4.998152 6.173892 4.080069 2.086701 26 C 4.698799 8.731876 12.401521 6.498344 7.842367 27 C 4.972761 8.057009 11.024736 4.851502 6.790764 28 C 6.074041 10.006851 13.503218 7.428255 8.886850 29 C 6.290231 9.421844 12.245224 6.033808 7.970985 30 C 6.756128 10.315372 13.431257 7.227595 8.942925 31 C 8.189864 11.714269 14.696398 8.466607 10.204682 32 H 2.789596 2.388895 6.068035 3.304289 4.042032 33 H 3.266885 3.868571 7.410848 2.536358 2.078908 34 H 3.216437 2.282514 6.429529 3.350099 2.061162 35 H 4.400099 4.970329 6.903394 2.508306 5.191469 36 H 4.818930 3.955230 5.429827 3.119892 5.134189 37 H 3.892180 4.677708 7.063566 3.836411 5.915738 38 H 5.159661 4.537290 6.320800 0.973346 2.547339 39 H 6.418625 4.489401 4.494742 2.348036 3.910102 40 H 6.953086 2.580265 2.608275 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424361 42 H 5.676772 2.968613 5.834075 4.872655 2.128624 43 H 2.451553 6.817862 11.089240 6.079591 6.629735 44 H 7.964969 5.997292 6.592022 4.683329 3.127457 45 H 4.424565 8.705428 12.639157 6.988536 8.072425 46 H 4.904316 7.432782 10.098188 3.922686 6.118382 47 H 6.775134 10.868884 14.499789 8.468415 9.800095 48 H 7.116331 9.899371 12.364264 6.201348 8.286138 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049311 2.253827 0.000000 9 N 7.614702 10.958431 13.049588 0.000000 10 C 3.212563 2.969935 4.411956 10.373973 0.000000 11 C 2.488154 4.469118 5.834387 10.046551 1.555593 12 C 3.590209 2.427638 3.601581 10.458229 1.547724 13 C 4.647534 3.294177 4.151067 11.797239 1.531818 14 C 2.992288 5.402927 6.896077 10.062416 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514491 4.082361 4.242818 12.910876 2.561648 17 C 5.450077 3.619744 4.526179 12.159806 2.551252 18 C 1.380626 6.098149 7.852309 6.862654 4.404752 19 C 6.839938 4.972632 4.702314 14.200871 3.854669 20 C 6.787328 4.588564 4.960700 13.510224 3.842387 21 C 6.100803 2.198877 1.322750 12.516155 3.526179 22 C 2.315741 6.492985 7.947644 7.761998 4.759995 23 C 7.360903 5.158278 5.022417 14.445675 4.320819 24 C 2.460518 6.874322 8.790663 5.387768 5.526446 25 C 6.532119 1.322009 1.355502 12.110837 4.072688 26 C 3.739740 8.072494 9.901610 4.831520 6.815091 27 C 2.841778 6.697692 8.795112 4.832427 5.588200 28 C 4.877892 8.964654 10.882453 3.509046 7.920817 29 C 4.226070 7.744863 9.882860 3.508934 6.889175 30 C 5.070861 8.817232 10.873011 2.595999 7.951741 31 C 6.474840 9.976656 12.058182 1.158023 9.281877 32 H 3.328665 4.933888 5.913580 10.941132 2.140853 33 H 3.033938 2.720942 4.204936 9.487094 2.159551 34 H 3.995561 3.302476 3.914499 11.065421 2.200596 35 H 2.751196 5.336749 7.093573 9.271113 2.809734 36 H 4.032200 5.491671 6.787324 11.024450 2.768889 37 H 3.215352 6.409061 7.848830 10.085318 3.494321 38 H 3.797856 2.055207 4.152950 9.740327 1.936726 39 H 5.212500 3.577063 4.908174 11.445805 2.724766 40 H 7.582951 5.776263 5.184045 15.051443 4.715227 41 H 7.523455 5.203282 5.605538 13.909309 4.717900 42 H 6.400229 3.226300 2.155050 13.071905 3.916520 43 H 3.358605 7.323511 8.675117 7.725182 5.770460 44 H 7.265468 2.101903 2.150913 12.360103 4.910853 45 H 4.092392 8.463865 10.135047 5.635983 7.100213 46 H 2.469269 5.932151 8.091593 5.651793 4.804728 47 H 5.842721 9.921764 11.777402 3.488639 8.902056 48 H 4.861381 7.893007 10.093972 3.487858 7.223520 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842076 4.493777 17 C 3.548180 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423690 5.880131 4.269740 2.216338 19 C 4.441380 4.372716 2.449588 4.855468 5.829070 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797882 2.528004 3.431147 6.003089 5.393367 22 C 3.914127 4.505158 6.161813 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162718 6.512453 24 C 4.939840 5.570882 7.019270 5.312008 3.585224 25 C 5.598229 3.473735 4.010459 6.515852 6.179950 26 C 6.159172 6.716600 8.316776 6.568958 4.720257 27 C 5.224671 5.822197 7.024044 5.364067 4.127369 28 C 7.354165 7.855852 9.421995 7.643057 5.971358 29 C 6.588020 7.103794 8.298213 6.631019 5.513020 30 C 7.537123 8.023611 9.412982 7.668829 6.301246 31 C 8.921036 9.361496 10.721540 8.980815 7.721404 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641989 34 H 2.721568 1.089888 2.897711 4.203726 3.032327 35 H 2.160379 4.171545 3.510876 1.090479 2.737329 36 H 2.170091 4.239872 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765760 3.750084 39 H 3.734347 3.917319 2.133453 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647467 6.479543 41 H 5.603598 5.735988 3.423553 5.339169 6.998870 42 H 4.941870 2.860904 3.751945 6.230068 5.527922 43 H 4.948928 5.362888 7.158450 5.825835 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334177 6.887201 8.583442 6.863094 4.839223 46 H 4.579997 5.212723 6.172617 4.622281 3.727307 47 H 8.291486 8.764149 10.409938 8.611899 6.866473 48 H 7.059689 7.540703 8.549397 6.971587 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633798 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401576 4.185875 6.868519 4.128868 4.805682 22 C 6.651425 7.246892 1.368359 8.006975 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910265 7.745736 1.475051 9.257617 9.116915 25 C 4.533768 4.154342 7.383655 5.130471 4.786735 26 C 9.125238 9.106567 2.508086 10.486773 10.473628 27 C 8.098376 7.515910 2.484279 9.394691 8.888343 28 C 10.321110 10.100869 3.778925 11.674090 11.479337 29 C 9.421814 8.687398 3.763702 10.699795 10.047166 30 C 10.453322 9.913216 4.266679 11.770251 11.286015 31 C 11.807304 11.138915 5.704639 13.108801 12.500369 32 H 2.765816 3.845691 4.315068 3.985490 4.810483 33 H 4.123062 4.471048 3.658264 5.449168 5.722677 34 H 2.942119 4.210395 4.678863 4.230090 5.210260 35 H 4.552815 3.775094 4.070737 5.569221 4.934513 36 H 3.383040 2.957973 5.335181 4.158132 3.802928 37 H 4.575418 4.589122 4.290362 5.533033 5.540164 38 H 3.962984 2.852511 4.917312 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334829 4.694003 7.093374 3.997002 5.205263 43 H 7.566882 8.281939 2.213608 8.913894 9.544529 44 H 5.408039 4.673711 8.124522 5.877126 5.189392 45 H 9.248789 9.498293 2.735455 10.613619 10.840182 46 H 7.329475 6.550641 2.673134 8.580911 7.912123 47 H 11.257256 11.134354 4.655281 12.619152 12.511493 48 H 9.760947 8.771223 4.633783 10.983285 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756788 8.825572 0.000000 24 C 7.932649 2.536754 9.768171 0.000000 25 C 2.091380 7.701589 5.218110 8.161541 0.000000 26 C 9.016681 3.022852 11.071967 1.401331 9.327158 27 C 8.097710 3.766675 9.713782 1.400830 7.978397 28 C 10.092640 4.404631 12.174689 2.421930 10.200886 29 C 9.278260 4.948049 10.948605 2.421955 8.979487 30 C 10.209948 5.203196 12.118232 2.791768 10.042122 31 C 11.472124 6.616982 13.395277 4.229744 11.160847 32 H 4.769912 4.230656 4.837877 5.697189 5.924883 33 H 3.245937 3.816546 6.102169 4.690347 3.888579 34 H 2.642890 4.443041 5.188468 5.969767 4.134629 35 H 6.321158 4.869407 5.695650 4.862485 6.510623 36 H 5.984887 5.798554 4.303499 6.374880 6.461485 37 H 6.875295 4.678237 5.931026 5.331027 7.535735 38 H 3.771041 5.621916 5.057838 5.622007 3.251372 39 H 4.681276 7.217052 3.372359 7.354219 4.239332 40 H 4.580728 8.523523 2.163012 9.986184 5.828803 41 H 5.642706 9.388622 2.141469 9.781377 5.301371 42 H 1.081183 6.860301 4.882259 8.271649 3.152297 43 H 7.556098 1.079913 9.796086 2.941718 8.487510 44 H 3.135697 8.551170 5.751585 8.773851 1.080495 45 H 9.161738 2.727308 11.317066 2.161939 9.694159 46 H 7.452068 4.030742 8.802831 2.146602 7.216375 47 H 10.967315 5.068590 13.169407 3.406316 11.137859 48 H 9.607162 5.890277 11.100383 3.406658 9.083267 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805640 6.152142 8.075713 7.531148 8.391603 33 H 5.791001 4.968492 6.890030 6.212685 7.070264 34 H 7.000879 6.436859 8.233023 7.758035 8.565577 35 H 6.182772 4.661290 7.123073 5.844566 6.977067 36 H 7.650662 6.348513 8.708098 7.583919 8.677957 37 H 6.461616 5.534672 7.555169 6.775360 7.690784 38 H 6.961064 5.265391 7.823501 6.355127 7.558980 39 H 8.745035 6.945282 9.631408 8.024837 9.310719 40 H 11.157120 10.229987 12.392809 11.561924 12.577255 41 H 11.162610 9.422457 12.094650 10.502267 11.793796 42 H 9.285909 8.598158 10.441532 9.833435 10.689211 43 H 2.916435 4.304144 4.247117 5.302376 5.277111 44 H 9.946162 8.446704 10.719052 9.338796 10.440332 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395796 3.329845 0.000000 34 H 9.944211 2.562703 1.782589 0.000000 35 H 8.225654 3.061660 4.268072 4.699099 0.000000 36 H 9.962460 2.502750 4.747442 4.522413 1.777525 37 H 9.003389 2.488263 4.908821 4.831631 1.774765 38 H 8.739331 4.038688 2.567067 3.506803 3.449900 39 H 10.467702 4.299866 4.513671 4.670841 3.444435 40 H 13.942297 4.520554 6.127526 4.696458 6.455544 41 H 12.944054 5.784573 6.577342 6.217749 5.485598 42 H 11.998110 4.678502 3.636795 2.534850 6.707000 43 H 6.619222 5.166828 4.631553 5.204885 5.932000 44 H 11.470908 6.865010 4.778155 5.186414 7.124645 45 H 4.587410 6.826082 5.996188 7.005305 6.638232 46 H 4.600929 5.591834 4.464394 5.936694 3.820853 47 H 2.674192 8.951253 7.785082 9.073339 8.137816 48 H 2.673170 8.067472 6.698041 8.297789 6.073002 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800758 0.000000 39 H 3.093380 4.631358 2.391060 0.000000 40 H 4.977880 6.202303 5.988738 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502005 4.297544 42 H 6.205817 6.991659 4.582243 5.346689 4.211626 43 H 6.842894 5.655453 6.600203 8.272010 9.364266 44 H 7.148116 8.296823 3.768505 4.600385 6.604082 45 H 7.950566 6.661299 7.481513 9.248914 11.196143 46 H 5.532154 4.945174 4.343715 5.923235 9.467840 47 H 9.688484 8.460736 8.857928 10.691077 13.300756 48 H 7.839259 7.199076 6.447328 8.003395 11.901975 41 42 43 44 45 41 H 0.000000 42 H 6.128410 0.000000 43 H 10.430955 7.511395 0.000000 44 H 5.504405 4.168697 9.340398 0.000000 45 H 11.600740 9.309170 2.267597 10.392466 0.000000 46 H 8.400487 8.019877 4.773706 7.653100 4.295278 47 H 13.147824 11.269421 4.703301 11.666507 2.461430 48 H 10.446681 10.252894 6.322222 9.328028 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555612002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3441 3134. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000728 -0.000003178 -0.000001953 2 9 0.000000471 -0.000002433 -0.000000197 3 9 -0.000000276 0.000001266 0.000000502 4 8 -0.000000298 0.000001435 0.000000667 5 7 0.000000011 -0.000001148 0.000003067 6 7 0.000000137 -0.000000219 -0.000001525 7 7 -0.000000252 0.000000260 0.000003947 8 7 -0.000000090 -0.000001260 0.000005250 9 7 -0.000000492 0.000002720 -0.000000946 10 6 -0.000000033 0.000000015 0.000000227 11 6 0.000000188 -0.000000453 -0.000001577 12 6 0.000000183 -0.000001409 0.000001440 13 6 -0.000000092 0.000000352 0.000000320 14 6 -0.000000024 0.000001026 -0.000002754 15 6 0.000000323 -0.000001060 -0.000001670 16 6 0.000000176 -0.000000870 0.000000077 17 6 -0.000000404 0.000001939 0.000000615 18 6 0.000000326 -0.000001137 -0.000001655 19 6 0.000000101 -0.000000622 0.000000140 20 6 -0.000000468 0.000002265 0.000000673 21 6 0.000000128 -0.000002003 0.000003847 22 6 0.000000628 -0.000002727 -0.000001896 23 6 -0.000000209 0.000000978 0.000000464 24 6 0.000000161 -0.000000303 -0.000001506 25 6 -0.000000344 0.000000093 0.000005203 26 6 0.000000301 -0.000001113 -0.000001900 27 6 -0.000000208 0.000001305 -0.000000973 28 6 0.000000152 -0.000000372 -0.000001676 29 6 -0.000000428 0.000002102 -0.000000888 30 6 -0.000000212 0.000001254 -0.000001201 31 6 -0.000000162 0.000002165 -0.000001150 32 1 0.000000389 -0.000001432 -0.000001946 33 1 0.000000172 -0.000001430 0.000001587 34 1 0.000000427 -0.000002598 0.000001012 35 1 -0.000000234 0.000002007 -0.000002399 36 1 -0.000000115 0.000001481 -0.000002725 37 1 0.000000123 0.000000662 -0.000004033 38 1 -0.000000411 0.000001540 0.000001869 39 1 -0.000000604 0.000002917 0.000000780 40 1 0.000000309 -0.000001611 -0.000000031 41 1 -0.000000717 0.000003485 0.000000909 42 1 0.000000382 -0.000003148 0.000003384 43 1 0.000000829 -0.000003738 -0.000002014 44 1 -0.000000577 0.000001037 0.000006177 45 1 0.000000598 -0.000002370 -0.000002344 46 1 -0.000000320 0.000001946 -0.000000696 47 1 0.000000331 -0.000000981 -0.000002056 48 1 -0.000000605 0.000003366 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001692 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 0.000000029 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -3.59D-11 DEPred=-4.70D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00082 0.00275 0.00338 0.00462 0.00579 Eigenvalues --- 0.00855 0.00967 0.01316 0.01497 0.01500 Eigenvalues --- 0.01590 0.01821 0.01928 0.02091 0.02104 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02197 Eigenvalues --- 0.02199 0.02206 0.02215 0.02238 0.02253 Eigenvalues --- 0.02270 0.02278 0.02282 0.02309 0.02480 Eigenvalues --- 0.02503 0.02532 0.02804 0.02827 0.04061 Eigenvalues --- 0.04885 0.05139 0.05371 0.05640 0.05700 Eigenvalues --- 0.05725 0.05836 0.06697 0.07091 0.07150 Eigenvalues --- 0.07833 0.08469 0.08752 0.09225 0.12449 Eigenvalues --- 0.14106 0.14991 0.15696 0.15967 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16031 0.16050 0.16095 0.16273 0.17276 Eigenvalues --- 0.17632 0.19733 0.20499 0.20838 0.22098 Eigenvalues --- 0.22463 0.22751 0.23216 0.23791 0.24099 Eigenvalues --- 0.24258 0.24610 0.24895 0.24976 0.25008 Eigenvalues --- 0.25409 0.25884 0.26000 0.27106 0.27765 Eigenvalues --- 0.28360 0.29039 0.29857 0.31019 0.31558 Eigenvalues --- 0.32643 0.33788 0.34062 0.34136 0.34561 Eigenvalues --- 0.34571 0.34648 0.34875 0.34986 0.35183 Eigenvalues --- 0.35475 0.35504 0.35543 0.35623 0.35658 Eigenvalues --- 0.35669 0.35740 0.35914 0.36143 0.36409 Eigenvalues --- 0.37411 0.40019 0.40891 0.42032 0.42483 Eigenvalues --- 0.42915 0.43421 0.44288 0.45995 0.46051 Eigenvalues --- 0.46634 0.46790 0.47331 0.47524 0.47667 Eigenvalues --- 0.48075 0.49321 0.49530 0.50366 0.52427 Eigenvalues --- 0.52883 0.53287 0.54992 0.56603 0.60445 Eigenvalues --- 0.63743 0.66017 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.29855210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68103 0.31897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 -0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 -0.00000 0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 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0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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 0.000006 0.000004 NO Predicted change in Energy=-2.451213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551649 2.612942 2 9 0 -3.555105 -0.922809 1.741022 3 9 0 -6.939252 -0.986349 -1.489699 4 8 0 -0.783660 0.305900 -1.222778 5 7 0 -2.202667 2.004555 0.783895 6 7 0 1.568933 -1.037416 0.238787 7 7 0 -1.993809 2.742339 -0.326038 8 7 0 -3.828359 3.466528 0.764702 9 7 0 8.696019 0.782050 -1.730447 10 6 0 -1.506524 -0.179904 -0.117321 11 6 0 -0.867712 -1.538431 0.290347 12 6 0 -1.386798 0.833846 1.046048 13 6 0 -2.976339 -0.397636 -0.489751 14 6 0 -0.783183 -2.491321 -0.904670 15 6 0 0.498404 -1.350264 0.899356 16 6 0 -3.934560 -0.763543 0.453685 17 6 0 -3.420670 -0.238468 -1.802996 18 6 0 2.668658 -0.933048 1.066941 19 6 0 -5.270122 -0.967440 0.153961 20 6 0 -4.752576 -0.434098 -2.157533 21 6 0 -3.305257 2.438814 1.412649 22 6 0 2.415554 -1.174322 2.389867 23 6 0 -5.652256 -0.795304 -1.167875 24 6 0 3.973397 -0.574188 0.479871 25 6 0 -2.992465 3.607959 -0.292968 26 6 0 5.157651 -0.666675 1.223320 27 6 0 4.033521 -0.131383 -0.847772 28 6 0 6.374795 -0.316712 0.660797 29 6 0 5.246255 0.219586 -1.421608 30 6 0 6.420272 0.128626 -0.665917 31 6 0 7.680871 0.490564 -1.255547 32 1 0 -1.519939 -1.970044 1.056762 33 1 0 -0.342305 1.143738 1.130166 34 1 0 -1.717417 0.407344 1.992960 35 1 0 -0.124242 -2.073186 -1.666315 36 1 0 -1.773021 -2.650714 -1.338315 37 1 0 -0.383650 -3.455790 -0.584232 38 1 0 -1.025750 1.241047 -1.342336 39 1 0 -2.695434 0.037639 -2.559353 40 1 0 -5.980280 -1.247163 0.921825 41 1 0 -5.094462 -0.311548 -3.178032 42 1 0 -3.673180 1.985840 2.322817 43 1 0 3.094757 -1.143887 3.228895 44 1 0 -3.114152 4.364726 -1.054522 45 1 0 5.135036 -1.025857 2.246384 46 1 0 3.116500 -0.064124 -1.421041 47 1 0 7.289148 -0.391468 1.238420 48 1 0 5.289833 0.564460 -2.448576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531810 4.239663 6.295432 0.000000 5 N 4.975184 3.363724 6.045658 2.987598 0.000000 6 N 2.561260 5.340937 8.682135 3.078208 4.876032 7 N 5.885887 4.488173 6.301954 2.864409 1.349036 8 N 7.044494 4.504903 5.881164 4.817658 2.186460 9 N 9.345423 12.847088 15.736800 9.505197 11.251568 10 C 3.802657 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351138 2.387083 3.818173 12 C 3.569624 2.875827 6.369683 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140467 6.364305 2.815251 5.007902 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224516 1.351514 3.585325 3.725909 3.281899 17 C 6.219249 3.611988 3.610803 2.754417 3.634101 18 C 2.535090 6.260169 9.942393 4.323923 5.695563 19 C 6.535732 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593590 21 C 5.819586 3.386851 5.775922 4.225310 1.341499 22 C 1.715363 6.011075 10.129104 5.047497 5.832012 23 C 7.479774 3.588312 1.340308 4.991883 4.852658 24 C 3.981170 7.641360 11.096620 5.128661 6.699709 25 C 7.008953 4.998154 6.173893 4.080069 2.086701 26 C 4.698799 8.731880 12.401521 6.498344 7.842374 27 C 4.972761 8.057013 11.024735 4.851503 6.790774 28 C 6.074041 10.006856 13.503218 7.428256 8.886860 29 C 6.290231 9.421849 12.245223 6.033810 7.970997 30 C 6.756129 10.315377 13.431256 7.227597 8.942937 31 C 8.189864 11.714274 14.696397 8.466609 10.204696 32 H 2.789596 2.388893 6.068036 3.304289 4.042031 33 H 3.266882 3.868572 7.410849 2.536358 2.078907 34 H 3.216437 2.282515 6.429530 3.350099 2.061162 35 H 4.400100 4.970326 6.903388 2.508308 5.191469 36 H 4.818931 3.955224 5.429822 3.119895 5.134189 37 H 3.892182 4.677705 7.063563 3.836412 5.915738 38 H 5.159658 4.537291 6.320800 0.973346 2.547339 39 H 6.418625 4.489401 4.494742 2.348036 3.910100 40 H 6.953089 2.580265 2.608275 5.832339 4.986287 41 H 8.325533 5.190410 2.590189 4.773601 5.424360 42 H 5.676773 2.968614 5.834073 4.872655 2.128624 43 H 2.451553 6.817866 11.089241 6.079588 6.629737 44 H 7.964966 5.997294 6.592024 4.683329 3.127458 45 H 4.424565 8.705432 12.639157 6.988535 8.072431 46 H 4.904316 7.432785 10.098186 3.922688 6.118391 47 H 6.775134 10.868889 14.499789 8.468415 9.800105 48 H 7.116331 9.899375 12.364262 6.201351 8.286151 6 7 8 9 10 6 N 0.000000 7 N 5.224816 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614702 10.958445 13.049606 0.000000 10 C 3.212565 2.969935 4.411955 10.373977 0.000000 11 C 2.488154 4.469118 5.834386 10.046551 1.555593 12 C 3.590214 2.427639 3.601581 10.458241 1.547724 13 C 4.647535 3.294177 4.151066 11.797242 1.531818 14 C 2.992287 5.402927 6.896076 10.062412 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534386 16 C 5.514492 4.082363 4.242818 12.910879 2.561648 17 C 5.450076 3.619744 4.526176 12.159806 2.551252 18 C 1.380626 6.098152 7.852315 6.862654 4.404753 19 C 6.839939 4.972633 4.702314 14.200873 3.854669 20 C 6.787327 4.588564 4.960697 13.510223 3.842387 21 C 6.100808 2.198877 1.322750 12.516171 3.526178 22 C 2.315741 6.492985 7.947647 7.761998 4.759995 23 C 7.360903 5.158279 5.022416 14.445675 4.320819 24 C 2.460518 6.874328 8.790671 5.387768 5.526448 25 C 6.532123 1.322008 1.355502 12.110853 4.072688 26 C 3.739740 8.072501 9.901619 4.831520 6.815093 27 C 2.841778 6.697701 8.795123 4.832428 5.588203 28 C 4.877891 8.964663 10.882465 3.509046 7.920819 29 C 4.226070 7.744875 9.882874 3.508934 6.889179 30 C 5.070861 8.817243 10.873026 2.595999 7.951744 31 C 6.474840 9.976669 12.058198 1.158023 9.281881 32 H 3.328665 4.933887 5.913579 10.941131 2.140853 33 H 3.033944 2.720942 4.204936 9.487108 2.159551 34 H 3.995567 3.302476 3.914499 11.065433 2.200596 35 H 2.751195 5.336751 7.093572 9.271110 2.809734 36 H 4.032199 5.491672 6.787322 11.024446 2.768889 37 H 3.215349 6.409062 7.848829 10.085310 3.494321 38 H 3.797857 2.055207 4.152950 9.740333 1.936726 39 H 5.212500 3.577062 4.908170 11.445804 2.724766 40 H 7.582951 5.776265 5.184046 15.051445 4.715226 41 H 7.523454 5.203281 5.605535 13.909306 4.717900 42 H 6.400235 3.226300 2.155050 13.071922 3.916519 43 H 3.358605 7.323511 8.675120 7.725183 5.770460 44 H 7.265471 2.101903 2.150913 12.360120 4.910853 45 H 4.092392 8.463869 10.135055 5.635983 7.100215 46 H 2.469269 5.932160 8.091603 5.651793 4.804732 47 H 5.842720 9.921773 11.777415 3.488639 8.902058 48 H 4.861381 7.893020 10.093987 3.487858 7.223524 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842072 4.493777 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423695 5.880132 4.269739 2.216338 19 C 4.441379 4.372717 2.449588 4.855464 5.829071 20 C 4.722694 4.816542 2.436770 4.643050 6.144650 21 C 4.797882 2.528004 3.431145 6.003087 5.393368 22 C 3.914127 4.505160 6.161813 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162715 6.512454 24 C 4.939840 5.570889 7.019271 5.312006 3.585224 25 C 5.598229 3.473735 4.010458 6.515852 6.179950 26 C 6.159172 6.716606 8.316777 6.568956 4.720257 27 C 5.224671 5.822206 7.024045 5.364064 4.127369 28 C 7.354165 7.855860 9.421997 7.643054 5.971358 29 C 6.588020 7.103804 8.298215 6.631016 5.513020 30 C 7.537123 8.023621 9.412984 7.668825 6.301246 31 C 8.921036 9.361507 10.721542 8.980811 7.721404 32 H 1.095026 2.807070 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189103 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032329 35 H 2.160379 4.171546 3.510873 1.090479 2.737330 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750083 39 H 3.734348 3.917319 2.133454 3.576356 4.908110 40 H 5.159647 5.044413 3.426063 5.647463 6.479544 41 H 5.603598 5.735987 3.423553 5.339168 6.998870 42 H 4.941870 2.860904 3.751944 6.230066 5.527924 43 H 4.948928 5.362890 7.158451 5.825835 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334176 6.887207 8.583443 6.863093 4.839222 46 H 4.579997 5.212732 6.172619 4.622278 3.727307 47 H 8.291486 8.764157 10.409939 8.611896 6.866473 48 H 7.059689 7.540714 8.549399 6.971583 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401576 4.185872 6.868525 4.128868 4.805679 22 C 6.651427 7.246891 1.368359 8.006977 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745735 1.475051 9.257619 9.116914 25 C 4.533769 4.154340 7.383659 5.130472 4.786734 26 C 9.125241 9.106566 2.508086 10.486774 10.473627 27 C 8.098378 7.515909 2.484279 9.394692 8.888342 28 C 10.321112 10.100869 3.778925 11.674092 11.479336 29 C 9.421817 8.687397 3.763702 10.699796 10.047164 30 C 10.453325 9.913216 4.266679 11.770253 11.286013 31 C 11.807307 11.138915 5.704639 13.108803 12.500368 32 H 2.765816 3.845693 4.315068 3.985491 4.810485 33 H 4.123063 4.471048 3.658269 5.449168 5.722677 34 H 2.942119 4.210395 4.678869 4.230090 5.210260 35 H 4.552811 3.775092 4.070736 5.569216 4.934509 36 H 3.383035 2.957974 5.335180 4.158126 3.802927 37 H 4.575415 4.589122 4.290360 5.533030 5.540163 38 H 3.962984 2.852510 4.917312 5.013084 4.166520 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334828 4.694000 7.093380 3.997002 5.205260 43 H 7.566885 8.281938 2.213608 8.913896 9.544529 44 H 5.408040 4.673709 8.124525 5.877128 5.189391 45 H 9.248791 9.498293 2.735455 10.613621 10.840181 46 H 7.329477 6.550640 2.673134 8.580911 7.912121 47 H 11.257258 11.134354 4.655281 12.619154 12.511492 48 H 9.760949 8.771222 4.633783 10.983286 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836474 0.000000 23 C 4.756787 8.825573 0.000000 24 C 7.932658 2.536754 9.768171 0.000000 25 C 2.091380 7.701590 5.218111 8.161548 0.000000 26 C 9.016691 3.022852 11.071967 1.401331 9.327166 27 C 8.097721 3.766675 9.713781 1.400830 7.978407 28 C 10.092652 4.404631 12.174690 2.421930 10.200896 29 C 9.278273 4.948049 10.948604 2.421955 8.979500 30 C 10.209962 5.203196 12.118232 2.791768 10.042135 31 C 11.472139 6.616982 13.395277 4.229745 11.160861 32 H 4.769910 4.230656 4.837878 5.697189 5.924882 33 H 3.245937 3.816547 6.102169 4.690355 3.888579 34 H 2.642890 4.443045 5.188468 5.969775 4.134629 35 H 6.321157 4.869408 5.695645 4.862484 6.510622 36 H 5.984884 5.798554 4.303494 6.374878 6.461484 37 H 6.875294 4.678237 5.931023 5.331023 7.535735 38 H 3.771040 5.621914 5.057838 5.622009 3.251371 39 H 4.681274 7.217051 3.372359 7.354218 4.239329 40 H 4.580729 8.523525 2.163012 9.986186 5.828805 41 H 5.642703 9.388621 2.141469 9.781375 5.301370 42 H 1.081183 6.860306 4.882257 8.271659 3.152297 43 H 7.556102 1.079913 9.796088 2.941718 8.487511 44 H 3.135697 8.551170 5.751585 8.773858 1.080495 45 H 9.161747 2.727308 11.317066 2.161939 9.694165 46 H 7.452078 4.030742 8.802830 2.146602 7.216385 47 H 10.967328 5.068591 13.169407 3.406316 11.137870 48 H 9.607177 5.890278 11.100382 3.406658 9.083281 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805639 6.152142 8.075713 7.531148 8.391602 33 H 5.791009 4.968503 6.890040 6.212697 7.070276 34 H 7.000887 6.436869 8.233032 7.758045 8.565587 35 H 6.182771 4.661288 7.123071 5.844563 6.977064 36 H 7.650660 6.348511 8.708095 7.583917 8.677954 37 H 6.461612 5.534667 7.555164 6.775354 7.690778 38 H 6.961066 5.265395 7.823505 6.355133 7.558985 39 H 8.745034 6.945280 9.631407 8.024836 9.310718 40 H 11.157122 10.229988 12.392811 11.561926 12.577257 41 H 11.162609 9.422454 12.094647 10.502264 11.793793 42 H 9.285920 8.598169 10.441545 9.833448 10.689225 43 H 2.916436 4.304144 4.247117 5.302376 5.277111 44 H 9.946169 8.446714 10.719062 9.338808 10.440344 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395809 3.329843 0.000000 34 H 9.944222 2.562701 1.782589 0.000000 35 H 8.225651 3.061660 4.268075 4.699099 0.000000 36 H 9.962457 2.502750 4.747443 4.522411 1.777525 37 H 9.003382 2.488263 4.908821 4.831631 1.774765 38 H 8.739337 4.038688 2.567067 3.506803 3.449902 39 H 10.467701 4.299868 4.513671 4.670841 3.444435 40 H 13.942299 4.520554 6.127527 4.696459 6.455538 41 H 12.944051 5.784575 6.577342 6.217749 5.485594 42 H 11.998126 4.678500 3.636796 2.534850 6.706999 43 H 6.619222 5.166828 4.631553 5.204889 5.932001 44 H 11.470923 6.865009 4.778155 5.186414 7.124645 45 H 4.587410 6.826081 5.996194 7.005312 6.638231 46 H 4.600929 5.591834 4.464406 5.936703 3.820851 47 H 2.674192 8.951253 7.785091 9.073348 8.137814 48 H 2.673171 8.067472 6.698054 8.297800 6.072999 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962856 4.800759 0.000000 39 H 3.093383 4.631360 2.391059 0.000000 40 H 4.977873 6.202299 5.988738 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502005 4.297544 42 H 6.205814 6.991657 4.582243 5.346686 4.211626 43 H 6.842894 5.655453 6.600200 8.272009 9.364269 44 H 7.148116 8.296823 3.768505 4.600382 6.604085 45 H 7.950564 6.661295 7.481513 9.248913 11.196146 46 H 5.532152 4.945169 4.343720 5.923233 9.467841 47 H 9.688481 8.460731 8.857931 10.691075 13.300759 48 H 7.839256 7.199070 6.447335 8.003393 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128407 0.000000 43 H 10.430954 7.511401 0.000000 44 H 5.504404 4.168697 9.340398 0.000000 45 H 11.600739 9.309180 2.267598 10.392471 0.000000 46 H 8.400484 8.019887 4.773706 7.653109 4.295278 47 H 13.147822 11.269434 4.703302 11.666517 2.461430 48 H 10.446678 10.252908 6.322222 9.328042 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553452167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3096 1652. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3359 2939. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003171 -0.000001956 2 9 0.000000470 -0.000002407 -0.000000188 3 9 -0.000000285 0.000001294 0.000000519 4 8 -0.000000332 0.000001392 0.000000651 5 7 -0.000000020 -0.000001143 0.000003067 6 7 0.000000146 -0.000000198 -0.000001514 7 7 -0.000000299 0.000000157 0.000003894 8 7 -0.000000070 -0.000001218 0.000005270 9 7 -0.000000483 0.000002791 -0.000000933 10 6 0.000000002 -0.000000005 0.000000267 11 6 0.000000157 -0.000000426 -0.000001572 12 6 0.000000170 -0.000001399 0.000001443 13 6 -0.000000102 0.000000349 0.000000303 14 6 -0.000000026 0.000001028 -0.000002771 15 6 0.000000309 -0.000001092 -0.000001677 16 6 0.000000171 -0.000000875 0.000000076 17 6 -0.000000393 0.000001907 0.000000618 18 6 0.000000313 -0.000001108 -0.000001658 19 6 0.000000091 -0.000000590 0.000000139 20 6 -0.000000459 0.000002257 0.000000677 21 6 0.000000194 -0.000002004 0.000003872 22 6 0.000000663 -0.000002786 -0.000001898 23 6 -0.000000208 0.000000977 0.000000456 24 6 0.000000158 -0.000000318 -0.000001529 25 6 -0.000000354 0.000000124 0.000005229 26 6 0.000000301 -0.000001147 -0.000001915 27 6 -0.000000205 0.000001305 -0.000000961 28 6 0.000000167 -0.000000364 -0.000001675 29 6 -0.000000420 0.000002117 -0.000000872 30 6 -0.000000204 0.000001284 -0.000001205 31 6 -0.000000207 0.000002096 -0.000001145 32 1 0.000000398 -0.000001439 -0.000001960 33 1 0.000000174 -0.000001427 0.000001595 34 1 0.000000428 -0.000002586 0.000000992 35 1 -0.000000231 0.000002007 -0.000002399 36 1 -0.000000107 0.000001482 -0.000002721 37 1 0.000000126 0.000000666 -0.000004033 38 1 -0.000000396 0.000001551 0.000001861 39 1 -0.000000595 0.000002888 0.000000778 40 1 0.000000307 -0.000001590 -0.000000027 41 1 -0.000000720 0.000003478 0.000000905 42 1 0.000000389 -0.000003129 0.000003388 43 1 0.000000834 -0.000003736 -0.000002015 44 1 -0.000000578 0.000001032 0.000006166 45 1 0.000000600 -0.000002381 -0.000002348 46 1 -0.000000316 0.000001947 -0.000000694 47 1 0.000000330 -0.000000974 -0.000002064 48 1 -0.000000603 0.000003386 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000038 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= 1.82D-12 DEPred=-2.45D-12 R=-7.42D-01 Trust test=-7.42D-01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00098 0.00266 0.00367 0.00483 0.00575 Eigenvalues --- 0.00848 0.00962 0.01277 0.01490 0.01501 Eigenvalues --- 0.01580 0.01828 0.01923 0.02092 0.02106 Eigenvalues --- 0.02149 0.02154 0.02185 0.02190 0.02195 Eigenvalues --- 0.02200 0.02208 0.02216 0.02238 0.02244 Eigenvalues --- 0.02271 0.02276 0.02282 0.02312 0.02478 Eigenvalues --- 0.02502 0.02535 0.02803 0.02823 0.04057 Eigenvalues --- 0.04881 0.05113 0.05370 0.05640 0.05696 Eigenvalues --- 0.05728 0.05835 0.06699 0.06990 0.07067 Eigenvalues --- 0.07796 0.08439 0.08750 0.09242 0.12388 Eigenvalues --- 0.14252 0.14994 0.15691 0.15955 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16030 0.16047 0.16094 0.16264 0.17267 Eigenvalues --- 0.17631 0.19517 0.20535 0.21053 0.22105 Eigenvalues --- 0.22483 0.22756 0.23190 0.23783 0.24095 Eigenvalues --- 0.24248 0.24587 0.24903 0.24972 0.25008 Eigenvalues --- 0.25410 0.25873 0.25975 0.27052 0.27773 Eigenvalues --- 0.28371 0.29011 0.29854 0.31054 0.31560 Eigenvalues --- 0.32685 0.33779 0.34046 0.34132 0.34561 Eigenvalues --- 0.34570 0.34644 0.34870 0.34987 0.35161 Eigenvalues --- 0.35476 0.35502 0.35541 0.35611 0.35656 Eigenvalues --- 0.35667 0.35732 0.35913 0.36141 0.36411 Eigenvalues --- 0.37357 0.39958 0.40887 0.42011 0.42476 Eigenvalues --- 0.42942 0.43439 0.44288 0.45997 0.46037 Eigenvalues --- 0.46611 0.46790 0.47279 0.47506 0.47672 Eigenvalues --- 0.48063 0.49167 0.49545 0.50291 0.52434 Eigenvalues --- 0.52886 0.53261 0.54994 0.56597 0.60406 Eigenvalues --- 0.63667 0.66040 1.29776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.74358259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.79996055D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 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A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 -0.00000 0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 -0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 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0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.267407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551680 2.612933 2 9 0 -3.555098 -0.922793 1.741030 3 9 0 -6.939266 -0.986325 -1.489668 4 8 0 -0.783664 0.305877 -1.222796 5 7 0 -2.202644 2.004551 0.783880 6 7 0 1.568928 -1.037430 0.238782 7 7 0 -1.993793 2.742326 -0.326060 8 7 0 -3.828321 3.466541 0.764700 9 7 0 8.696006 0.782107 -1.730421 10 6 0 -1.506523 -0.179917 -0.117332 11 6 0 -0.867716 -1.538447 0.290337 12 6 0 -1.386782 0.833837 1.046032 13 6 0 -2.976342 -0.397640 -0.489751 14 6 0 -0.783189 -2.491336 -0.904680 15 6 0 0.498400 -1.350284 0.899348 16 6 0 -3.934560 -0.763532 0.453694 17 6 0 -3.420680 -0.238479 -1.802994 18 6 0 2.668652 -0.933064 1.066938 19 6 0 -5.270125 -0.967420 0.153980 20 6 0 -4.752590 -0.434100 -2.157521 21 6 0 -3.305222 2.438825 1.412646 22 6 0 2.415547 -1.174347 2.389862 23 6 0 -5.652267 -0.795290 -1.167854 24 6 0 3.973390 -0.574192 0.479873 25 6 0 -2.992440 3.607957 -0.292982 26 6 0 5.157642 -0.666671 1.223326 27 6 0 4.033515 -0.131380 -0.847767 28 6 0 6.374786 -0.316694 0.660809 29 6 0 5.246247 0.219604 -1.421598 30 6 0 6.420262 0.128651 -0.665902 31 6 0 7.680860 0.490607 -1.255526 32 1 0 -1.519946 -1.970058 1.056751 33 1 0 -0.342285 1.143723 1.130140 34 1 0 -1.717396 0.407342 1.992948 35 1 0 -0.124243 -2.073205 -1.666323 36 1 0 -1.773027 -2.650723 -1.338328 37 1 0 -0.383663 -3.455808 -0.584241 38 1 0 -1.025748 1.241026 -1.342357 39 1 0 -2.695446 0.037616 -2.559358 40 1 0 -5.980282 -1.247130 0.921851 41 1 0 -5.094481 -0.311554 -3.178019 42 1 0 -3.673137 1.985861 2.322822 43 1 0 3.094749 -1.143915 3.228892 44 1 0 -3.114128 4.364720 -1.054539 45 1 0 5.135027 -1.025858 2.246388 46 1 0 3.116495 -0.064126 -1.421038 47 1 0 7.289137 -0.391443 1.238435 48 1 0 5.289825 0.564484 -2.448563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739883 4.679107 0.000000 4 O 4.531820 4.239662 6.295431 0.000000 5 N 4.975189 3.363719 6.045656 2.987599 0.000000 6 N 2.561260 5.340930 8.682138 3.078209 4.876016 7 N 5.885896 4.488165 6.301946 2.864408 1.349036 8 N 7.044495 4.504900 5.881171 4.817662 2.186460 9 N 9.345423 12.847069 15.736805 9.505189 11.251517 10 C 3.802660 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115374 6.351140 2.387083 3.818174 12 C 3.569629 2.875824 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416635 2.826883 14 C 3.953373 4.140481 6.364319 2.815245 5.007903 15 C 1.744671 4.161973 7.820405 2.981619 4.308583 16 C 5.224509 1.351514 3.585325 3.725909 3.281896 17 C 6.219248 3.611988 3.610803 2.754416 3.634104 18 C 2.535090 6.260157 9.942393 4.323927 5.695544 19 C 6.535723 2.337101 2.342641 4.862626 4.317270 20 C 7.373146 4.107494 2.352134 4.144110 4.593592 21 C 5.819584 3.386849 5.775930 4.225314 1.341499 22 C 1.715363 6.011061 10.129099 5.047506 5.832003 23 C 7.479767 3.588312 1.340308 4.991882 4.852656 24 C 3.981170 7.641346 11.096622 5.128661 6.699681 25 C 7.008959 4.998148 6.173891 4.080071 2.086701 26 C 4.698799 8.731864 12.401521 6.498345 7.842344 27 C 4.972761 8.056999 11.024740 4.851500 6.790740 28 C 6.074041 10.006838 13.503219 7.428254 8.886823 29 C 6.290231 9.421834 12.245229 6.033804 7.970956 30 C 6.756128 10.315360 13.431260 7.227592 8.942895 31 C 8.189864 11.714256 14.696402 8.466603 10.204649 32 H 2.789595 2.388900 6.068032 3.304289 4.042035 33 H 3.266894 3.868570 7.410848 2.536358 2.078907 34 H 3.216434 2.282514 6.429530 3.350099 2.061162 35 H 4.400096 4.970339 6.903409 2.508303 5.191468 36 H 4.818929 3.955246 5.429839 3.119883 5.134191 37 H 3.892177 4.677718 7.063574 3.836408 5.915738 38 H 5.159669 4.537289 6.320798 0.973346 2.547339 39 H 6.418626 4.489401 4.494742 2.348035 3.910105 40 H 6.953078 2.580265 2.608275 5.832339 4.986282 41 H 8.325530 5.190410 2.590189 4.773601 5.424363 42 H 5.676766 2.968616 5.834087 4.872659 2.128624 43 H 2.451553 6.817850 11.089234 6.079598 6.629727 44 H 7.964975 5.997287 6.592019 4.683330 3.127457 45 H 4.424565 8.705416 12.639155 6.988538 8.072405 46 H 4.904316 7.432774 10.098193 3.922683 6.118360 47 H 6.775133 10.868871 14.499789 8.468414 9.800067 48 H 7.116331 9.899361 12.364270 6.201343 8.286107 6 7 8 9 10 6 N 0.000000 7 N 5.224805 0.000000 8 N 7.049301 2.253827 0.000000 9 N 7.614703 10.958398 13.049543 0.000000 10 C 3.212560 2.969934 4.411959 10.373964 0.000000 11 C 2.488154 4.469117 5.834389 10.046552 1.555593 12 C 3.590197 2.427638 3.601582 10.458201 1.547724 13 C 4.647533 3.294174 4.151073 11.797235 1.531818 14 C 2.992291 5.402924 6.896083 10.062426 2.546721 15 C 1.296247 4.945918 6.476144 8.869246 2.534385 16 C 5.514489 4.082356 4.242821 12.910869 2.561648 17 C 5.450079 3.619743 4.526190 12.159808 2.551252 18 C 1.380626 6.098141 7.852294 6.862654 4.404748 19 C 6.839938 4.972625 4.702317 14.200867 3.854669 20 C 6.787331 4.588561 4.960710 13.510229 3.842387 21 C 6.100790 2.198877 1.322750 12.516111 3.526182 22 C 2.315741 6.492984 7.947633 7.761997 4.759994 23 C 7.360905 5.158273 5.022424 14.445677 4.320819 24 C 2.460518 6.874306 8.790639 5.387768 5.526441 25 C 6.532111 1.322009 1.355502 12.110797 4.072689 26 C 3.739741 8.072477 9.901581 4.831521 6.815085 27 C 2.841778 6.697671 8.795086 4.832428 5.588193 28 C 4.877892 8.964632 10.882419 3.509046 7.920810 29 C 4.226070 7.744837 9.882827 3.508934 6.889167 30 C 5.070862 8.817205 10.872975 2.595999 7.951733 31 C 6.474841 9.976626 12.058140 1.158023 9.281869 32 H 3.328665 4.933889 5.913585 10.941134 2.140853 33 H 3.033922 2.720943 4.204935 9.487058 2.159551 34 H 3.995546 3.302476 3.914498 11.065390 2.200596 35 H 2.751197 5.336746 7.093578 9.271122 2.809735 36 H 4.032202 5.491667 6.787332 11.024459 2.768887 37 H 3.215359 6.409059 7.848835 10.085338 3.494320 38 H 3.797855 2.055206 4.152953 9.740313 1.936726 39 H 5.212504 3.577064 4.908186 11.445810 2.724766 40 H 7.582950 5.776256 5.184045 15.051437 4.715227 41 H 7.523460 5.203280 5.605551 13.909319 4.717900 42 H 6.400216 3.226300 2.155050 13.071859 3.916524 43 H 3.358605 7.323511 8.675104 7.725181 5.770459 44 H 7.265461 2.101903 2.150913 12.360064 4.910854 45 H 4.092392 8.463851 10.135021 5.635984 7.100209 46 H 2.469268 5.932132 8.091571 5.651793 4.804721 47 H 5.842721 9.921741 11.777365 3.488639 8.902049 48 H 4.861381 7.892978 10.093938 3.487858 7.223511 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902099 3.060334 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167445 3.064902 1.393609 3.842086 4.493775 17 C 3.548179 3.661086 1.395485 3.583112 4.888553 18 C 3.670899 4.423677 5.880129 4.269743 2.216338 19 C 4.441382 4.372716 2.449588 4.855479 5.829069 20 C 4.722693 4.816542 2.436769 4.643056 6.144651 21 C 4.797885 2.528004 3.431153 6.003094 5.393362 22 C 3.914127 4.505151 6.161810 4.777069 2.434757 23 C 5.056731 5.074417 2.789001 5.162727 6.512453 24 C 4.939840 5.570863 7.019267 5.312013 3.585225 25 C 5.598230 3.473735 4.010460 6.515853 6.179949 26 C 6.159173 6.716580 8.316772 6.568965 4.720257 27 C 5.224671 5.822175 7.024041 5.364072 4.127369 28 C 7.354166 7.855828 9.421991 7.643064 5.971358 29 C 6.588020 7.103770 8.298210 6.631026 5.513020 30 C 7.537124 8.023586 9.412979 7.668837 6.301247 31 C 8.921037 9.361469 10.721536 8.980825 7.721405 32 H 1.095026 2.807076 2.642963 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189099 2.641986 34 H 2.721568 1.089888 2.897712 4.203728 3.032319 35 H 2.160379 4.171542 3.510884 1.090479 2.737328 36 H 2.170091 4.239872 2.691548 1.092352 3.443503 37 H 2.162283 4.697349 4.010399 1.092020 2.722554 38 H 3.227403 2.449601 2.686443 3.765756 3.750087 39 H 3.734344 3.917321 2.133453 3.576351 4.908112 40 H 5.159651 5.044411 3.426063 5.647480 6.479542 41 H 5.603597 5.735988 3.423553 5.339172 6.998871 42 H 4.941875 2.860904 3.751955 6.230077 5.527917 43 H 4.948928 5.362881 7.158447 5.825836 3.494337 44 H 6.457743 4.456822 4.797713 7.243014 7.037706 45 H 6.334178 6.887184 8.583438 6.863100 4.839223 46 H 4.579996 5.212703 6.172616 4.622285 3.727307 47 H 8.291487 8.764125 10.409933 8.611907 6.866474 48 H 7.059689 7.540678 8.549394 6.971594 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633793 6.767491 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401580 4.185884 6.868501 4.128872 4.805691 22 C 6.651419 7.246892 1.368359 8.006969 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910259 7.745738 1.475051 9.257614 9.116918 25 C 4.533766 4.154347 7.383645 5.130468 4.786738 26 C 9.125232 9.106568 2.508086 10.486767 10.473630 27 C 8.098372 7.515913 2.484279 9.394689 8.888348 28 C 10.321103 10.100871 3.778926 11.674085 11.479340 29 C 9.421809 8.687400 3.763702 10.699792 10.047171 30 C 10.453316 9.913218 4.266679 11.770248 11.286019 31 C 11.807297 11.138917 5.704639 13.108797 12.500374 32 H 2.765816 3.845685 4.315069 3.985489 4.810478 33 H 4.123062 4.471048 3.658248 5.449167 5.722677 34 H 2.942119 4.210397 4.678846 4.230090 5.210261 35 H 4.552826 3.775102 4.070738 5.569234 4.934525 36 H 3.383054 2.957972 5.335183 4.158148 3.802932 37 H 4.575426 4.589122 4.290368 5.533042 5.540167 38 H 3.962983 2.852511 4.917312 5.013082 4.166520 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153605 3.872172 8.655850 1.082675 3.413324 41 H 3.839146 2.167405 8.869734 3.400475 1.083201 42 H 3.334838 4.694015 7.093353 3.997012 5.205276 43 H 7.566874 8.281938 2.213608 8.913885 9.544527 44 H 5.408036 4.673714 8.124514 5.877122 5.189393 45 H 9.248782 9.498294 2.735455 10.613613 10.840183 46 H 7.329472 6.550645 2.673134 8.580910 7.912129 47 H 11.257248 11.134355 4.655281 12.619147 12.511496 48 H 9.760942 8.771226 4.633783 10.983284 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836458 0.000000 23 C 4.756795 8.825568 0.000000 24 C 7.932624 2.536754 9.768171 0.000000 25 C 2.091380 7.701585 5.218110 8.161523 0.000000 26 C 9.016652 3.022851 11.071966 1.401331 9.327137 27 C 8.097683 3.766675 9.713784 1.400830 7.978375 28 C 10.092605 4.404630 12.174689 2.421930 10.200858 29 C 9.278227 4.948049 10.948607 2.421955 8.979458 30 C 10.209912 5.203195 12.118233 2.791769 10.042091 31 C 11.472083 6.616982 13.395279 4.229745 11.160811 32 H 4.769917 4.230656 4.837874 5.697190 5.924885 33 H 3.245935 3.816541 6.102168 4.690323 3.888579 34 H 2.642889 4.443028 5.188469 5.969744 4.134628 35 H 6.321162 4.869406 5.695664 4.862488 6.510624 36 H 5.984896 5.798555 4.303510 6.374884 6.461485 37 H 6.875300 4.678240 5.931032 5.331038 7.535736 38 H 3.771043 5.621921 5.057837 5.622003 3.251373 39 H 4.681286 7.217055 3.372359 7.354223 4.239339 40 H 4.580730 8.523514 2.163012 9.986179 5.828798 41 H 5.642716 9.388623 2.141469 9.781382 5.301376 42 H 1.081183 6.860283 4.882271 8.271620 3.152296 43 H 7.556083 1.079913 9.796081 2.941717 8.487505 44 H 3.135697 8.551168 5.751582 8.773835 1.080495 45 H 9.161711 2.727307 11.317063 2.161938 9.694140 46 H 7.452045 4.030742 8.802834 2.146602 7.216355 47 H 10.967279 5.068590 13.169406 3.406317 11.137830 48 H 9.607129 5.890277 11.100387 3.406658 9.083236 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152142 8.075715 7.531149 8.391604 33 H 5.790977 4.968463 6.890002 6.212653 7.070232 34 H 7.000855 6.436836 8.232996 7.758008 8.565549 35 H 6.182776 4.661295 7.123079 5.844572 6.977074 36 H 7.650667 6.348517 8.708105 7.583925 8.677964 37 H 6.461629 5.534684 7.555185 6.775375 7.690800 38 H 6.961060 5.265382 7.823494 6.355116 7.558970 39 H 8.745039 6.945287 9.631412 8.024843 9.310724 40 H 11.157113 10.229983 12.392802 11.561920 12.577250 41 H 11.162615 9.422465 12.094656 10.502276 11.793804 42 H 9.285876 8.598129 10.441494 9.833400 10.689172 43 H 2.916434 4.304144 4.247115 5.302375 5.277110 44 H 9.946143 8.446684 10.719027 9.338768 10.440302 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395762 3.329850 0.000000 34 H 9.944181 2.562709 1.782589 0.000000 35 H 8.225662 3.061660 4.268064 4.699097 0.000000 36 H 9.962469 2.502751 4.747439 4.522417 1.777525 37 H 9.003407 2.488262 4.908818 4.831632 1.774765 38 H 8.739319 4.038689 2.567066 3.506803 3.449897 39 H 10.467707 4.299860 4.513672 4.670842 3.444439 40 H 13.942291 4.520554 6.127525 4.696458 6.455558 41 H 12.944063 5.784567 6.577343 6.217751 5.485609 42 H 11.998067 4.678510 3.636793 2.534850 6.707007 43 H 6.619221 5.166829 4.631549 5.204871 5.931999 44 H 11.470873 6.865011 4.778155 5.186414 7.124646 45 H 4.587410 6.826084 5.996169 7.005283 6.638235 46 H 4.600929 5.591834 4.464367 5.936673 3.820857 47 H 2.674192 8.951256 7.785054 9.073311 8.137822 48 H 2.673171 8.067473 6.698007 8.297763 6.073009 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962846 4.800756 0.000000 39 H 3.093370 4.631353 2.391062 0.000000 40 H 4.977899 6.202315 5.988736 4.955757 0.000000 41 H 4.459622 6.229432 4.725966 2.502006 4.297544 42 H 6.205832 6.991667 4.582246 5.346701 4.211634 43 H 6.842895 5.655456 6.600208 8.272013 9.364254 44 H 7.148114 8.296823 3.768506 4.600392 6.604076 45 H 7.950571 6.661310 7.481510 9.248917 11.196135 46 H 5.532156 4.945184 4.343706 5.923240 9.467839 47 H 9.688491 8.460753 8.857920 10.691081 13.300748 48 H 7.839264 7.199091 6.447315 8.003401 11.901972 41 42 43 44 45 41 H 0.000000 42 H 6.128424 0.000000 43 H 10.430955 7.511374 0.000000 44 H 5.504408 4.168697 9.340396 0.000000 45 H 11.600744 9.309138 2.267595 10.392450 0.000000 46 H 8.400496 8.019853 4.773706 7.653082 4.295278 47 H 13.147830 11.269380 4.703300 11.666480 2.461431 48 H 10.446692 10.252859 6.322221 9.327997 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617519 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7560208825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000763 -0.000003100 -0.000001962 2 9 0.000000503 -0.000002458 -0.000000196 3 9 -0.000000310 0.000001239 0.000000468 4 8 -0.000000214 0.000001458 0.000000660 5 7 -0.000000056 -0.000001190 0.000003158 6 7 -0.000000024 -0.000000161 -0.000001553 7 7 -0.000000272 0.000000415 0.000004016 8 7 -0.000000142 -0.000001434 0.000005223 9 7 -0.000000507 0.000002638 -0.000000952 10 6 -0.000000122 0.000000065 0.000000172 11 6 0.000000272 -0.000000483 -0.000001573 12 6 0.000000267 -0.000001477 0.000001440 13 6 -0.000000084 0.000000315 0.000000377 14 6 -0.000000024 0.000001050 -0.000002698 15 6 0.000000360 -0.000001058 -0.000001731 16 6 0.000000247 -0.000000824 0.000000002 17 6 -0.000000379 0.000001955 0.000000649 18 6 0.000000372 -0.000001168 -0.000001542 19 6 0.000000044 -0.000000646 0.000000100 20 6 -0.000000463 0.000002267 0.000000620 21 6 0.000000121 -0.000001901 0.000003796 22 6 0.000000526 -0.000002745 -0.000001867 23 6 -0.000000179 0.000000969 0.000000582 24 6 0.000000165 -0.000000286 -0.000001485 25 6 -0.000000238 0.000000117 0.000005129 26 6 0.000000430 -0.000001075 -0.000001904 27 6 -0.000000123 0.000001376 -0.000001074 28 6 0.000000171 -0.000000271 -0.000002055 29 6 -0.000000140 0.000002107 -0.000000757 30 6 -0.000000145 0.000001224 -0.000001189 31 6 -0.000000512 0.000002146 -0.000000979 32 1 0.000000363 -0.000001420 -0.000001891 33 1 0.000000196 -0.000001447 0.000001597 34 1 0.000000417 -0.000002606 0.000001028 35 1 -0.000000245 0.000001995 -0.000002408 36 1 -0.000000135 0.000001480 -0.000002745 37 1 0.000000113 0.000000638 -0.000004040 38 1 -0.000000443 0.000001529 0.000001873 39 1 -0.000000633 0.000002947 0.000000772 40 1 0.000000319 -0.000001628 -0.000000034 41 1 -0.000000713 0.000003489 0.000000905 42 1 0.000000375 -0.000003184 0.000003355 43 1 0.000000831 -0.000003771 -0.000002015 44 1 -0.000000597 0.000001050 0.000006194 45 1 0.000000587 -0.000002414 -0.000002297 46 1 -0.000000377 0.000001956 -0.000000713 47 1 0.000000271 -0.000001019 -0.000002053 48 1 -0.000000638 0.000003343 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000087 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= 7.73D-12 DEPred=-8.27D-12 R=-9.35D-01 Trust test=-9.35D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00088 0.00259 0.00287 0.00456 0.00626 Eigenvalues --- 0.00872 0.00972 0.01317 0.01488 0.01501 Eigenvalues --- 0.01599 0.01839 0.01973 0.02092 0.02114 Eigenvalues --- 0.02149 0.02155 0.02187 0.02193 0.02198 Eigenvalues --- 0.02205 0.02212 0.02222 0.02240 0.02244 Eigenvalues --- 0.02272 0.02279 0.02284 0.02314 0.02473 Eigenvalues --- 0.02508 0.02603 0.02830 0.02939 0.04068 Eigenvalues --- 0.04900 0.05160 0.05375 0.05639 0.05708 Eigenvalues --- 0.05730 0.05842 0.06717 0.07094 0.07433 Eigenvalues --- 0.07837 0.08454 0.08782 0.09238 0.12492 Eigenvalues --- 0.14297 0.15051 0.15647 0.15960 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16033 0.16051 0.16097 0.16271 0.17307 Eigenvalues --- 0.17662 0.19767 0.20473 0.21079 0.22104 Eigenvalues --- 0.22484 0.22753 0.23210 0.23768 0.24109 Eigenvalues --- 0.24249 0.24566 0.24920 0.25003 0.25033 Eigenvalues --- 0.25406 0.25919 0.26023 0.27055 0.27763 Eigenvalues --- 0.28441 0.29080 0.29882 0.31030 0.31616 Eigenvalues --- 0.32667 0.33819 0.34049 0.34119 0.34562 Eigenvalues --- 0.34571 0.34643 0.34891 0.34992 0.35192 Eigenvalues --- 0.35475 0.35503 0.35544 0.35627 0.35671 Eigenvalues --- 0.35671 0.35751 0.35913 0.36147 0.36405 Eigenvalues --- 0.37419 0.39965 0.40955 0.42076 0.42542 Eigenvalues --- 0.43006 0.43489 0.44300 0.46036 0.46198 Eigenvalues --- 0.46611 0.46869 0.47354 0.47521 0.47675 Eigenvalues --- 0.48072 0.49328 0.49549 0.50469 0.52439 Eigenvalues --- 0.52884 0.53302 0.55014 0.56605 0.60513 Eigenvalues --- 0.63679 0.66045 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.68942781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30746 0.69254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 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-0.00225 D96 3.13854 0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 -0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 -0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 0.00000 -0.00000 0.02123 D103 0.00809 -0.00000 -0.00000 0.00000 -0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 0.00000 0.00000 -0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 -0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.974973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551660 2.612939 2 9 0 -3.555102 -0.922803 1.741025 3 9 0 -6.939257 -0.986340 -1.489688 4 8 0 -0.783661 0.305891 -1.222784 5 7 0 -2.202659 2.004553 0.783890 6 7 0 1.568931 -1.037421 0.238785 7 7 0 -1.993802 2.742335 -0.326046 8 7 0 -3.828346 3.466532 0.764700 9 7 0 8.696014 0.782071 -1.730438 10 6 0 -1.506523 -0.179909 -0.117324 11 6 0 -0.867713 -1.538437 0.290344 12 6 0 -1.386792 0.833842 1.046042 13 6 0 -2.976340 -0.397637 -0.489751 14 6 0 -0.783186 -2.491327 -0.904673 15 6 0 0.498403 -1.350271 0.899353 16 6 0 -3.934560 -0.763539 0.453688 17 6 0 -3.420674 -0.238472 -1.802995 18 6 0 2.668656 -0.933054 1.066940 19 6 0 -5.270123 -0.967432 0.153967 20 6 0 -4.752581 -0.434098 -2.157529 21 6 0 -3.305246 2.438817 1.412647 22 6 0 2.415552 -1.174331 2.389865 23 6 0 -5.652260 -0.795299 -1.167868 24 6 0 3.973394 -0.574189 0.479871 25 6 0 -2.992455 3.607959 -0.292973 26 6 0 5.157648 -0.666674 1.223322 27 6 0 4.033519 -0.131381 -0.847770 28 6 0 6.374792 -0.316705 0.660801 29 6 0 5.246252 0.219593 -1.421605 30 6 0 6.420268 0.128635 -0.665912 31 6 0 7.680867 0.490580 -1.255540 32 1 0 -1.519942 -1.970049 1.056759 33 1 0 -0.342298 1.143732 1.130158 34 1 0 -1.717410 0.407343 1.992956 35 1 0 -0.124243 -2.073194 -1.666318 36 1 0 -1.773023 -2.650718 -1.338319 37 1 0 -0.383655 -3.455797 -0.584234 38 1 0 -1.025749 1.241039 -1.342343 39 1 0 -2.695438 0.037631 -2.559354 40 1 0 -5.980281 -1.247151 0.921834 41 1 0 -5.094468 -0.311550 -3.178028 42 1 0 -3.673167 1.985846 2.322817 43 1 0 3.094754 -1.143898 3.228894 44 1 0 -3.114142 4.364725 -1.054528 45 1 0 5.135033 -1.025858 2.246385 46 1 0 3.116498 -0.064124 -1.421040 47 1 0 7.289144 -0.391459 1.238425 48 1 0 5.289830 0.564470 -2.448571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531813 4.239663 6.295431 0.000000 5 N 4.975186 3.363722 6.045656 2.987598 0.000000 6 N 2.561260 5.340934 8.682136 3.078208 4.876027 7 N 5.885890 4.488170 6.301952 2.864409 1.349036 8 N 7.044495 4.504901 5.881165 4.817660 2.186460 9 N 9.345423 12.847081 15.736801 9.505193 11.251549 10 C 3.802658 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818173 12 C 3.569626 2.875826 6.369682 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953374 4.140472 6.364310 2.815249 5.007902 15 C 1.744671 4.161976 7.820406 2.981615 4.308586 16 C 5.224513 1.351514 3.585325 3.725909 3.281897 17 C 6.219249 3.611988 3.610803 2.754416 3.634102 18 C 2.535090 6.260165 9.942393 4.323924 5.695556 19 C 6.535729 2.337101 2.342641 4.862627 4.317272 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819585 3.386850 5.775923 4.225311 1.341499 22 C 1.715363 6.011070 10.129102 5.047500 5.832009 23 C 7.479772 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641355 11.096621 5.128660 6.699699 25 C 7.008955 4.998152 6.173892 4.080070 2.086701 26 C 4.698799 8.731875 12.401521 6.498344 7.842364 27 C 4.972761 8.057008 11.024736 4.851501 6.790761 28 C 6.074041 10.006850 13.503218 7.428255 8.886847 29 C 6.290231 9.421843 12.245225 6.033807 7.970982 30 C 6.756128 10.315371 13.431257 7.227594 8.942922 31 C 8.189864 11.714267 14.696399 8.466606 10.204679 32 H 2.789596 2.388895 6.068035 3.304289 4.042032 33 H 3.266885 3.868571 7.410848 2.536358 2.078908 34 H 3.216437 2.282514 6.429529 3.350099 2.061162 35 H 4.400098 4.970330 6.903395 2.508307 5.191469 36 H 4.818930 3.955231 5.429828 3.119891 5.134189 37 H 3.892180 4.677709 7.063567 3.836411 5.915738 38 H 5.159662 4.537290 6.320800 0.973346 2.547339 39 H 6.418625 4.489401 4.494742 2.348036 3.910102 40 H 6.953085 2.580265 2.608275 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424360 42 H 5.676771 2.968613 5.834075 4.872656 2.128624 43 H 2.451553 6.817861 11.089239 6.079591 6.629734 44 H 7.964969 5.997292 6.592022 4.683330 3.127457 45 H 4.424565 8.705427 12.639156 6.988536 8.072422 46 H 4.904316 7.432781 10.098188 3.922685 6.118379 47 H 6.775134 10.868883 14.499789 8.468414 9.800092 48 H 7.116331 9.899370 12.364264 6.201348 8.286135 6 7 8 9 10 6 N 0.000000 7 N 5.224811 0.000000 8 N 7.049310 2.253827 0.000000 9 N 7.614703 10.958427 13.049583 0.000000 10 C 3.212563 2.969935 4.411956 10.373972 0.000000 11 C 2.488154 4.469118 5.834387 10.046551 1.555593 12 C 3.590208 2.427638 3.601581 10.458226 1.547724 13 C 4.647534 3.294177 4.151068 11.797239 1.531818 14 C 2.992289 5.402927 6.896078 10.062417 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534385 16 C 5.514490 4.082361 4.242818 12.910875 2.561648 17 C 5.450077 3.619744 4.526180 12.159806 2.551252 18 C 1.380626 6.098148 7.852308 6.862654 4.404751 19 C 6.839938 4.972631 4.702314 14.200870 3.854669 20 C 6.787328 4.588564 4.960700 13.510224 3.842386 21 C 6.100801 2.198877 1.322750 12.516150 3.526179 22 C 2.315741 6.492984 7.947643 7.761998 4.759994 23 C 7.360903 5.158277 5.022418 14.445675 4.320819 24 C 2.460518 6.874320 8.790660 5.387768 5.526445 25 C 6.532118 1.322009 1.355502 12.110832 4.072688 26 C 3.739740 8.072492 9.901606 4.831520 6.815090 27 C 2.841778 6.697689 8.795109 4.832428 5.588199 28 C 4.877892 8.964651 10.882449 3.509046 7.920816 29 C 4.226070 7.744860 9.882857 3.508934 6.889174 30 C 5.070861 8.817228 10.873007 2.595999 7.951740 31 C 6.474840 9.976652 12.058177 1.158023 9.281876 32 H 3.328665 4.933888 5.913581 10.941132 2.140853 33 H 3.033936 2.720942 4.204936 9.487090 2.159551 34 H 3.995560 3.302476 3.914499 11.065418 2.200596 35 H 2.751196 5.336750 7.093574 9.271114 2.809734 36 H 4.032201 5.491671 6.787325 11.024451 2.768888 37 H 3.215353 6.409061 7.848831 10.085321 3.494321 38 H 3.797856 2.055207 4.152951 9.740325 1.936726 39 H 5.212501 3.577063 4.908175 11.445805 2.724766 40 H 7.582951 5.776262 5.184044 15.051442 4.715226 41 H 7.523456 5.203282 5.605539 13.909310 4.717900 42 H 6.400228 3.226300 2.155050 13.071900 3.916520 43 H 3.358605 7.323511 8.675115 7.725182 5.770460 44 H 7.265467 2.101903 2.150913 12.360098 4.910854 45 H 4.092392 8.463863 10.135044 5.635983 7.100213 46 H 2.469269 5.932149 8.091591 5.651793 4.804727 47 H 5.842721 9.921761 11.777398 3.488639 8.902055 48 H 4.861381 7.893004 10.093969 3.487858 7.223519 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842077 4.493777 17 C 3.548180 3.661085 1.395485 3.583111 4.888552 18 C 3.670899 4.423689 5.880130 4.269741 2.216338 19 C 4.441380 4.372716 2.449588 4.855469 5.829070 20 C 4.722694 4.816542 2.436769 4.643052 6.144650 21 C 4.797882 2.528004 3.431147 6.003089 5.393366 22 C 3.914127 4.505157 6.161812 4.777068 2.434757 23 C 5.056730 5.074417 2.789001 5.162719 6.512453 24 C 4.939840 5.570880 7.019269 5.312008 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179949 26 C 6.159172 6.716597 8.316775 6.568959 4.720257 27 C 5.224671 5.822195 7.024043 5.364068 4.127369 28 C 7.354165 7.855849 9.421994 7.643058 5.971358 29 C 6.588020 7.103792 8.298213 6.631020 5.513020 30 C 7.537123 8.023609 9.412982 7.668830 6.301246 31 C 8.921036 9.361493 10.721540 8.980816 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897711 4.203726 3.032326 35 H 2.160379 4.171545 3.510877 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765760 3.750084 39 H 3.734347 3.917319 2.133453 3.576354 4.908111 40 H 5.159649 5.044412 3.426063 5.647469 6.479543 41 H 5.603598 5.735987 3.423553 5.339169 6.998870 42 H 4.941870 2.860904 3.751946 6.230069 5.527922 43 H 4.948928 5.362887 7.158450 5.825836 3.494337 44 H 6.457742 4.456822 4.797714 7.243014 7.037706 45 H 6.334177 6.887199 8.583441 6.863095 4.839223 46 H 4.579997 5.212721 6.172617 4.622281 3.727307 47 H 8.291486 8.764146 10.409937 8.611900 6.866474 48 H 7.059689 7.540701 8.549397 6.971587 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633798 6.767489 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401576 4.185875 6.868517 4.128868 4.805682 22 C 6.651424 7.246891 1.368359 8.006975 8.521083 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910264 7.745736 1.475051 9.257617 9.116915 25 C 4.533768 4.154343 7.383654 5.130471 4.786735 26 C 9.125238 9.106567 2.508086 10.486772 10.473628 27 C 8.098376 7.515910 2.484279 9.394690 8.888343 28 C 10.321109 10.100869 3.778925 11.674090 11.479337 29 C 9.421813 8.687397 3.763702 10.699794 10.047166 30 C 10.453321 9.913216 4.266679 11.770251 11.286015 31 C 11.807303 11.138915 5.704639 13.108801 12.500369 32 H 2.765816 3.845690 4.315068 3.985490 4.810483 33 H 4.123062 4.471048 3.658262 5.449168 5.722677 34 H 2.942119 4.210395 4.678862 4.230089 5.210260 35 H 4.552816 3.775095 4.070737 5.569222 4.934515 36 H 3.383041 2.957973 5.335181 4.158133 3.802929 37 H 4.575419 4.589122 4.290363 5.533034 5.540165 38 H 3.962984 2.852511 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334829 4.694003 7.093371 3.997002 5.205263 43 H 7.566881 8.281939 2.213608 8.913893 9.544529 44 H 5.408039 4.673712 8.124521 5.877126 5.189393 45 H 9.248788 9.498293 2.735455 10.613618 10.840182 46 H 7.329475 6.550641 2.673134 8.580911 7.912123 47 H 11.257255 11.134354 4.655281 12.619152 12.511493 48 H 9.760946 8.771223 4.633783 10.983284 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756788 8.825572 0.000000 24 C 7.932646 2.536754 9.768171 0.000000 25 C 2.091380 7.701588 5.218110 8.161539 0.000000 26 C 9.016678 3.022852 11.071967 1.401331 9.327155 27 C 8.097707 3.766675 9.713782 1.400830 7.978394 28 C 10.092636 4.404631 12.174689 2.421930 10.200882 29 C 9.278256 4.948049 10.948605 2.421955 8.979484 30 C 10.209944 5.203196 12.118232 2.791769 10.042118 31 C 11.472119 6.616982 13.395277 4.229745 11.160842 32 H 4.769912 4.230656 4.837877 5.697189 5.924883 33 H 3.245936 3.816545 6.102169 4.690344 3.888579 34 H 2.642890 4.443040 5.188468 5.969764 4.134629 35 H 6.321158 4.869407 5.695651 4.862486 6.510623 36 H 5.984887 5.798554 4.303500 6.374880 6.461485 37 H 6.875296 4.678238 5.931026 5.331028 7.535736 38 H 3.771041 5.621916 5.057838 5.622006 3.251372 39 H 4.681277 7.217052 3.372359 7.354219 4.239333 40 H 4.580728 8.523522 2.163012 9.986183 5.828803 41 H 5.642706 9.388622 2.141469 9.781377 5.301372 42 H 1.081183 6.860299 4.882259 8.271646 3.152297 43 H 7.556096 1.079913 9.796086 2.941718 8.487509 44 H 3.135697 8.551169 5.751585 8.773849 1.080495 45 H 9.161735 2.727308 11.317065 2.161939 9.694156 46 H 7.452066 4.030742 8.802831 2.146602 7.216373 47 H 10.967311 5.068590 13.169407 3.406316 11.137855 48 H 9.607159 5.890277 11.100383 3.406658 9.083264 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805640 6.152142 8.075713 7.531148 8.391603 33 H 5.790998 4.968489 6.890027 6.212681 7.070260 34 H 7.000877 6.436857 8.233020 7.758032 8.565574 35 H 6.182773 4.661291 7.123074 5.844567 6.977068 36 H 7.650663 6.348513 8.708099 7.583920 8.677958 37 H 6.461618 5.534674 7.555172 6.775362 7.690786 38 H 6.961063 5.265389 7.823500 6.355126 7.558979 39 H 8.745035 6.945282 9.631408 8.024837 9.310719 40 H 11.157119 10.229986 12.392808 11.561923 12.577254 41 H 11.162611 9.422457 12.094650 10.502267 11.793796 42 H 9.285906 8.598155 10.441528 9.833431 10.689207 43 H 2.916435 4.304144 4.247117 5.302376 5.277111 44 H 9.946159 8.446702 10.719049 9.338792 10.440328 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395793 3.329845 0.000000 34 H 9.944208 2.562704 1.782589 0.000000 35 H 8.225655 3.061660 4.268072 4.699099 0.000000 36 H 9.962462 2.502750 4.747442 4.522413 1.777525 37 H 9.003392 2.488263 4.908820 4.831631 1.774765 38 H 8.739329 4.038688 2.567067 3.506803 3.449901 39 H 10.467702 4.299866 4.513671 4.670841 3.444436 40 H 13.942296 4.520554 6.127526 4.696458 6.455545 41 H 12.944055 5.784573 6.577342 6.217749 5.485599 42 H 11.998106 4.678502 3.636795 2.534850 6.707001 43 H 6.619222 5.166828 4.631552 5.204884 5.932000 44 H 11.470903 6.865010 4.778155 5.186414 7.124646 45 H 4.587410 6.826082 5.996185 7.005303 6.638232 46 H 4.600929 5.591834 4.464392 5.936692 3.820854 47 H 2.674192 8.951254 7.785078 9.073336 8.137817 48 H 2.673171 8.067472 6.698037 8.297787 6.073003 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800758 0.000000 39 H 3.093379 4.631358 2.391061 0.000000 40 H 4.977882 6.202304 5.988737 4.955757 0.000000 41 H 4.459622 6.229431 4.725966 2.502005 4.297544 42 H 6.205818 6.991660 4.582243 5.346690 4.211626 43 H 6.842894 5.655454 6.600203 8.272010 9.364264 44 H 7.148116 8.296824 3.768506 4.600386 6.604082 45 H 7.950567 6.661300 7.481512 9.248914 11.196142 46 H 5.532154 4.945175 4.343714 5.923235 9.467840 47 H 9.688485 8.460739 8.857926 10.691077 13.300755 48 H 7.839259 7.199078 6.447326 8.003395 11.901974 41 42 43 44 45 41 H 0.000000 42 H 6.128411 0.000000 43 H 10.430955 7.511393 0.000000 44 H 5.504406 4.168697 9.340397 0.000000 45 H 11.600741 9.309167 2.267597 10.392463 0.000000 46 H 8.400488 8.019874 4.773706 7.653098 4.295278 47 H 13.147825 11.269417 4.703301 11.666503 2.461430 48 H 10.446682 10.252890 6.322222 9.328024 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556272601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2821 2481. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000699 -0.000003187 -0.000001977 2 9 0.000000473 -0.000002425 -0.000000201 3 9 -0.000000258 0.000001274 0.000000516 4 8 -0.000000309 0.000001427 0.000000661 5 7 0.000000085 -0.000001145 0.000003019 6 7 0.000000132 -0.000000205 -0.000001489 7 7 -0.000000318 0.000000239 0.000003915 8 7 -0.000000082 -0.000001198 0.000005237 9 7 -0.000000454 0.000002761 -0.000000955 10 6 0.000000010 0.000000016 0.000000222 11 6 0.000000207 -0.000000459 -0.000001567 12 6 0.000000180 -0.000001404 0.000001457 13 6 -0.000000059 0.000000357 0.000000321 14 6 -0.000000021 0.000001023 -0.000002751 15 6 0.000000314 -0.000001071 -0.000001664 16 6 0.000000138 -0.000000895 0.000000138 17 6 -0.000000442 0.000001930 0.000000559 18 6 0.000000342 -0.000001121 -0.000001694 19 6 0.000000099 -0.000000608 0.000000141 20 6 -0.000000482 0.000002256 0.000000695 21 6 0.000000099 -0.000001999 0.000003880 22 6 0.000000646 -0.000002740 -0.000001907 23 6 -0.000000206 0.000000991 0.000000406 24 6 0.000000162 -0.000000313 -0.000001508 25 6 -0.000000317 0.000000065 0.000005221 26 6 0.000000287 -0.000001124 -0.000001918 27 6 -0.000000199 0.000001306 -0.000000957 28 6 0.000000164 -0.000000366 -0.000001711 29 6 -0.000000388 0.000002115 -0.000000862 30 6 -0.000000160 0.000001281 -0.000001239 31 6 -0.000000311 0.000002098 -0.000001085 32 1 0.000000381 -0.000001427 -0.000001947 33 1 0.000000163 -0.000001433 0.000001581 34 1 0.000000423 -0.000002600 0.000001026 35 1 -0.000000232 0.000002011 -0.000002402 36 1 -0.000000121 0.000001481 -0.000002728 37 1 0.000000120 0.000000668 -0.000004033 38 1 -0.000000414 0.000001536 0.000001869 39 1 -0.000000592 0.000002907 0.000000780 40 1 0.000000306 -0.000001603 -0.000000027 41 1 -0.000000709 0.000003480 0.000000922 42 1 0.000000381 -0.000003152 0.000003416 43 1 0.000000841 -0.000003740 -0.000002002 44 1 -0.000000580 0.000001029 0.000006178 45 1 0.000000601 -0.000002379 -0.000002345 46 1 -0.000000316 0.000001952 -0.000000694 47 1 0.000000326 -0.000000983 -0.000002061 48 1 -0.000000608 0.000003375 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000012 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= -3.87D-11 DEPred=-1.97D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00097 0.00266 0.00364 0.00482 0.00576 Eigenvalues --- 0.00859 0.00964 0.01293 0.01488 0.01501 Eigenvalues --- 0.01588 0.01836 0.01953 0.02092 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02194 0.02196 Eigenvalues --- 0.02205 0.02210 0.02219 0.02240 0.02241 Eigenvalues --- 0.02272 0.02278 0.02283 0.02315 0.02481 Eigenvalues --- 0.02506 0.02576 0.02816 0.02876 0.04063 Eigenvalues --- 0.04881 0.05139 0.05369 0.05640 0.05697 Eigenvalues --- 0.05727 0.05837 0.06695 0.07073 0.07096 Eigenvalues --- 0.07810 0.08453 0.08742 0.09249 0.12419 Eigenvalues --- 0.14184 0.14933 0.15653 0.15955 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16033 0.16044 0.16097 0.16273 0.17302 Eigenvalues --- 0.17658 0.19568 0.20513 0.20807 0.22108 Eigenvalues --- 0.22474 0.22769 0.23202 0.23802 0.24089 Eigenvalues --- 0.24244 0.24586 0.24916 0.24996 0.25048 Eigenvalues --- 0.25429 0.25929 0.25994 0.27063 0.27824 Eigenvalues --- 0.28286 0.29056 0.29833 0.31109 0.31554 Eigenvalues --- 0.32669 0.33791 0.34070 0.34150 0.34562 Eigenvalues --- 0.34570 0.34656 0.34898 0.35002 0.35227 Eigenvalues --- 0.35475 0.35502 0.35532 0.35622 0.35666 Eigenvalues --- 0.35676 0.35742 0.35916 0.36149 0.36425 Eigenvalues --- 0.37365 0.40003 0.41101 0.42071 0.42481 Eigenvalues --- 0.42891 0.43404 0.44301 0.46044 0.46076 Eigenvalues --- 0.46566 0.46805 0.47330 0.47505 0.47673 Eigenvalues --- 0.48069 0.49188 0.49577 0.50385 0.52453 Eigenvalues --- 0.52892 0.53305 0.55016 0.56595 0.60454 Eigenvalues --- 0.63877 0.66132 1.29890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.68489725D-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= 9.72028408D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07702 -0.00000 0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 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-0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 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=-5.534577D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551663 2.612937 2 9 0 -3.555102 -0.922805 1.741024 3 9 0 -6.939257 -0.986339 -1.489690 4 8 0 -0.783662 0.305893 -1.222784 5 7 0 -2.202658 2.004552 0.783892 6 7 0 1.568931 -1.037422 0.238784 7 7 0 -1.993804 2.742334 -0.326043 8 7 0 -3.828343 3.466534 0.764707 9 7 0 8.696014 0.782071 -1.730438 10 6 0 -1.506524 -0.179909 -0.117325 11 6 0 -0.867714 -1.538437 0.290342 12 6 0 -1.386792 0.833841 1.046043 13 6 0 -2.976340 -0.397637 -0.489751 14 6 0 -0.783186 -2.491326 -0.904676 15 6 0 0.498403 -1.350272 0.899352 16 6 0 -3.934560 -0.763540 0.453687 17 6 0 -3.420674 -0.238470 -1.802996 18 6 0 2.668656 -0.933055 1.066939 19 6 0 -5.270123 -0.967433 0.153966 20 6 0 -4.752581 -0.434096 -2.157530 21 6 0 -3.305243 2.438818 1.412653 22 6 0 2.415551 -1.174333 2.389864 23 6 0 -5.652260 -0.795298 -1.167869 24 6 0 3.973394 -0.574190 0.479871 25 6 0 -2.992455 3.607959 -0.292968 26 6 0 5.157646 -0.666661 1.223326 27 6 0 4.033520 -0.131395 -0.847775 28 6 0 6.374790 -0.316693 0.660805 29 6 0 5.246254 0.219579 -1.421609 30 6 0 6.420268 0.128635 -0.665912 31 6 0 7.680867 0.490580 -1.255540 32 1 0 -1.519942 -1.970050 1.056756 33 1 0 -0.342297 1.143731 1.130158 34 1 0 -1.717410 0.407340 1.992957 35 1 0 -0.124242 -2.073192 -1.666320 36 1 0 -1.773024 -2.650716 -1.338322 37 1 0 -0.383656 -3.455796 -0.584238 38 1 0 -1.025750 1.241040 -1.342342 39 1 0 -2.695438 0.037634 -2.559355 40 1 0 -5.980281 -1.247152 0.921832 41 1 0 -5.094468 -0.311546 -3.178029 42 1 0 -3.673162 1.985847 2.322823 43 1 0 3.094753 -1.143901 3.228893 44 1 0 -3.114143 4.364726 -1.054523 45 1 0 5.135030 -1.025835 2.246392 46 1 0 3.116501 -0.064148 -1.421048 47 1 0 7.289141 -0.391436 1.238433 48 1 0 5.289833 0.564446 -2.448579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531813 4.239663 6.295431 0.000000 5 N 4.975185 3.363723 6.045657 2.987599 0.000000 6 N 2.561260 5.340934 8.682136 3.078208 4.876026 7 N 5.885890 4.488170 6.301950 2.864408 1.349036 8 N 7.044494 4.504903 5.881170 4.817661 2.186460 9 N 9.345424 12.847081 15.736801 9.505193 11.251549 10 C 3.802658 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387084 3.818173 12 C 3.569625 2.875826 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826883 14 C 3.953374 4.140472 6.364310 2.815249 5.007903 15 C 1.744671 4.161976 7.820406 2.981615 4.308586 16 C 5.224513 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754416 3.634102 18 C 2.535090 6.260165 9.942393 4.323924 5.695555 19 C 6.535729 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593591 21 C 5.819584 3.386852 5.775928 4.225313 1.341499 22 C 1.715363 6.011070 10.129102 5.047500 5.832008 23 C 7.479771 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641354 11.096620 5.128660 6.699699 25 C 7.008954 4.998152 6.173893 4.080070 2.086701 26 C 4.698798 8.731873 12.401520 6.498342 7.842357 27 C 4.972762 8.057010 11.024737 4.851504 6.790768 28 C 6.074041 10.006848 13.503218 7.428253 8.886841 29 C 6.290231 9.421845 12.245225 6.033810 7.970988 30 C 6.756129 10.315371 13.431257 7.227595 8.942922 31 C 8.189864 11.714267 14.696399 8.466607 10.204679 32 H 2.789596 2.388895 6.068035 3.304289 4.042032 33 H 3.266885 3.868571 7.410848 2.536358 2.078907 34 H 3.216436 2.282515 6.429530 3.350099 2.061162 35 H 4.400098 4.970330 6.903396 2.508307 5.191469 36 H 4.818930 3.955231 5.429828 3.119891 5.134190 37 H 3.892180 4.677709 7.063566 3.836411 5.915738 38 H 5.159662 4.537290 6.320799 0.973346 2.547339 39 H 6.418625 4.489401 4.494742 2.348036 3.910102 40 H 6.953085 2.580265 2.608275 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424361 42 H 5.676769 2.968617 5.834082 4.872657 2.128624 43 H 2.451553 6.817860 11.089238 6.079591 6.629733 44 H 7.964969 5.997292 6.592022 4.683330 3.127457 45 H 4.424565 8.705424 12.639156 6.988532 8.072411 46 H 4.904317 7.432784 10.098189 3.922691 6.118393 47 H 6.775133 10.868880 14.499788 8.468411 9.800083 48 H 7.116331 9.899372 12.364265 6.201352 8.286145 6 7 8 9 10 6 N 0.000000 7 N 5.224812 0.000000 8 N 7.049310 2.253827 0.000000 9 N 7.614703 10.958428 13.049582 0.000000 10 C 3.212563 2.969934 4.411958 10.373972 0.000000 11 C 2.488154 4.469118 5.834388 10.046551 1.555593 12 C 3.590208 2.427639 3.601582 10.458226 1.547724 13 C 4.647534 3.294176 4.151071 11.797239 1.531818 14 C 2.992289 5.402926 6.896080 10.062417 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514490 4.082360 4.242822 12.910875 2.561648 17 C 5.450077 3.619742 4.526184 12.159806 2.551252 18 C 1.380626 6.098148 7.852306 6.862654 4.404751 19 C 6.839938 4.972630 4.702318 14.200870 3.854669 20 C 6.787329 4.588562 4.960705 13.510224 3.842387 21 C 6.100801 2.198877 1.322750 12.516149 3.526181 22 C 2.315741 6.492984 7.947640 7.761998 4.759994 23 C 7.360903 5.158276 5.022423 14.445675 4.320819 24 C 2.460518 6.874320 8.790659 5.387768 5.526445 25 C 6.532118 1.322009 1.355502 12.110833 4.072689 26 C 3.739741 8.072486 9.901597 4.831520 6.815088 27 C 2.841777 6.697698 8.795117 4.832428 5.588202 28 C 4.877892 8.964646 10.882441 3.509046 7.920814 29 C 4.226069 7.744868 9.882864 3.508934 6.889176 30 C 5.070861 8.817229 10.873006 2.595999 7.951740 31 C 6.474840 9.976654 12.058176 1.158023 9.281877 32 H 3.328665 4.933887 5.913582 10.941132 2.140853 33 H 3.033936 2.720942 4.204935 9.487090 2.159551 34 H 3.995559 3.302476 3.914499 11.065418 2.200596 35 H 2.751196 5.336749 7.093576 9.271114 2.809734 36 H 4.032201 5.491670 6.787327 11.024451 2.768888 37 H 3.215353 6.409061 7.848833 10.085321 3.494321 38 H 3.797857 2.055207 4.152952 9.740326 1.936726 39 H 5.212501 3.577062 4.908178 11.445805 2.724766 40 H 7.582951 5.776261 5.184048 15.051442 4.715227 41 H 7.523456 5.203280 5.605544 13.909310 4.717900 42 H 6.400228 3.226300 2.155050 13.071898 3.916522 43 H 3.358605 7.323510 8.675112 7.725183 5.770459 44 H 7.265467 2.101903 2.150913 12.360100 4.910854 45 H 4.092394 8.463852 10.135029 5.635983 7.100210 46 H 2.469267 5.932166 8.091606 5.651793 4.804732 47 H 5.842722 9.921752 11.777385 3.488639 8.902052 48 H 4.861380 7.893017 10.093981 3.487858 7.223522 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842077 4.493777 17 C 3.548180 3.661085 1.395485 3.583111 4.888553 18 C 3.670899 4.423688 5.880130 4.269741 2.216338 19 C 4.441380 4.372716 2.449588 4.855469 5.829070 20 C 4.722694 4.816542 2.436770 4.643052 6.144650 21 C 4.797884 2.528004 3.431150 6.003091 5.393366 22 C 3.914127 4.505156 6.161812 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162719 6.512453 24 C 4.939840 5.570880 7.019269 5.312009 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179950 26 C 6.159173 6.716592 8.316774 6.568963 4.720258 27 C 5.224670 5.822200 7.024045 5.364063 4.127368 28 C 7.354166 7.855845 9.421993 7.643061 5.971358 29 C 6.588019 7.103796 8.298214 6.631016 5.513019 30 C 7.537123 8.023608 9.412982 7.668830 6.301246 31 C 8.921036 9.361493 10.721540 8.980816 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897712 4.203727 3.032326 35 H 2.160379 4.171545 3.510877 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765760 3.750084 39 H 3.734347 3.917319 2.133453 3.576354 4.908111 40 H 5.159649 5.044413 3.426063 5.647469 6.479543 41 H 5.603598 5.735988 3.423553 5.339169 6.998870 42 H 4.941873 2.860904 3.751951 6.230072 5.527922 43 H 4.948928 5.362886 7.158449 5.825836 3.494337 44 H 6.457743 4.456822 4.797713 7.243015 7.037706 45 H 6.334179 6.887190 8.583439 6.863102 4.839224 46 H 4.579995 5.212732 6.172620 4.622272 3.727306 47 H 8.291487 8.764139 10.409935 8.611905 6.866474 48 H 7.059688 7.540708 8.549399 6.971581 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633798 6.767489 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401580 4.185879 6.868515 4.128873 4.805687 22 C 6.651424 7.246891 1.368359 8.006974 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910264 7.745736 1.475051 9.257617 9.116915 25 C 4.533769 4.154344 7.383653 5.130471 4.786736 26 C 9.125236 9.106566 2.508086 10.486771 10.473627 27 C 8.098377 7.515911 2.484279 9.394692 8.888344 28 C 10.321108 10.100868 3.778926 11.674089 11.479337 29 C 9.421815 8.687399 3.763702 10.699795 10.047167 30 C 10.453322 9.913216 4.266679 11.770251 11.286015 31 C 11.807303 11.138915 5.704639 13.108801 12.500369 32 H 2.765816 3.845690 4.315068 3.985490 4.810482 33 H 4.123062 4.471048 3.658261 5.449168 5.722677 34 H 2.942119 4.210396 4.678860 4.230090 5.210261 35 H 4.552817 3.775096 4.070737 5.569222 4.934515 36 H 3.383042 2.957973 5.335181 4.158133 3.802928 37 H 4.575418 4.589122 4.290364 5.533034 5.540164 38 H 3.962984 2.852510 4.917312 5.013083 4.166519 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334835 4.694009 7.093369 3.997010 5.205270 43 H 7.566881 8.281938 2.213608 8.913892 9.544528 44 H 5.408039 4.673712 8.124520 5.877126 5.189393 45 H 9.248786 9.498292 2.735456 10.613617 10.840181 46 H 7.329478 6.550643 2.673134 8.580913 7.912125 47 H 11.257253 11.134353 4.655281 12.619150 12.511492 48 H 9.760949 8.771225 4.633783 10.983286 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836467 0.000000 23 C 4.756793 8.825571 0.000000 24 C 7.932645 2.536754 9.768170 0.000000 25 C 2.091380 7.701587 5.218111 8.161539 0.000000 26 C 9.016669 3.022851 11.071966 1.401331 9.327147 27 C 8.097714 3.766676 9.713783 1.400830 7.978403 28 C 10.092628 4.404630 12.174689 2.421930 10.200876 29 C 9.278262 4.948050 10.948605 2.421955 8.979492 30 C 10.209943 5.203196 12.118232 2.791769 10.042119 31 C 11.472118 6.616983 13.395277 4.229745 11.160843 32 H 4.769914 4.230656 4.837877 5.697189 5.924883 33 H 3.245935 3.816544 6.102169 4.690343 3.888579 34 H 2.642890 4.443038 5.188468 5.969763 4.134629 35 H 6.321160 4.869407 5.695652 4.862486 6.510624 36 H 5.984890 5.798555 4.303499 6.374881 6.461485 37 H 6.875297 4.678239 5.931026 5.331029 7.535736 38 H 3.771042 5.621916 5.057837 5.622007 3.251372 39 H 4.681281 7.217052 3.372359 7.354219 4.239334 40 H 4.580732 8.523521 2.163012 9.986183 5.828803 41 H 5.642711 9.388622 2.141469 9.781377 5.301373 42 H 1.081183 6.860296 4.882267 8.271643 3.152297 43 H 7.556093 1.079913 9.796085 2.941718 8.487508 44 H 3.135697 8.551168 5.751585 8.773849 1.080495 45 H 9.161721 2.727306 11.317064 2.161939 9.694143 46 H 7.452079 4.030743 8.802832 2.146602 7.216390 47 H 10.967299 5.068590 13.169406 3.406316 11.137844 48 H 9.607170 5.890279 11.100384 3.406658 9.083278 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152141 8.075714 7.531147 8.391603 33 H 5.790991 4.968495 6.890021 6.212687 7.070260 34 H 7.000871 6.436861 8.233015 7.758036 8.565574 35 H 6.182777 4.661286 7.123077 5.844563 6.977068 36 H 7.650666 6.348509 8.708102 7.583916 8.677958 37 H 6.461625 5.534667 7.555177 6.775357 7.690786 38 H 6.961060 5.265395 7.823498 6.355131 7.558980 39 H 8.745035 6.945283 9.631407 8.024839 9.310720 40 H 11.157118 10.229987 12.392807 11.561924 12.577255 41 H 11.162611 9.422458 12.094650 10.502268 11.793797 42 H 9.285896 8.598160 10.441520 9.833435 10.689205 43 H 2.916434 4.304146 4.247116 5.302378 5.277111 44 H 9.946152 8.446711 10.719042 9.338802 10.440329 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395792 3.329845 0.000000 34 H 9.944207 2.562704 1.782589 0.000000 35 H 8.225655 3.061660 4.268071 4.699099 0.000000 36 H 9.962461 2.502750 4.747441 4.522413 1.777525 37 H 9.003392 2.488263 4.908820 4.831631 1.774765 38 H 8.739331 4.038688 2.567067 3.506803 3.449901 39 H 10.467703 4.299865 4.513671 4.670841 3.444437 40 H 13.942296 4.520554 6.127526 4.696459 6.455545 41 H 12.944055 5.784572 6.577342 6.217750 5.485600 42 H 11.998103 4.678505 3.636794 2.534850 6.707004 43 H 6.619223 5.166828 4.631551 5.204882 5.932000 44 H 11.470905 6.865010 4.778155 5.186414 7.124646 45 H 4.587410 6.826084 5.996174 7.005294 6.638239 46 H 4.600929 5.591832 4.464405 5.936701 3.820843 47 H 2.674192 8.951255 7.785070 9.073329 8.137822 48 H 2.673171 8.067471 6.698046 8.297793 6.072996 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800758 0.000000 39 H 3.093379 4.631358 2.391060 0.000000 40 H 4.977882 6.202304 5.988737 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502005 4.297544 42 H 6.205822 6.991662 4.582245 5.346694 4.211633 43 H 6.842894 5.655454 6.600203 8.272010 9.364264 44 H 7.148116 8.296824 3.768506 4.600387 6.604082 45 H 7.950573 6.661312 7.481506 9.248913 11.196141 46 H 5.532145 4.945163 4.343726 5.923237 9.467842 47 H 9.688490 8.460747 8.857922 10.691076 13.300753 48 H 7.839252 7.199069 6.447335 8.003397 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128417 0.000000 43 H 10.430954 7.511389 0.000000 44 H 5.504406 4.168697 9.340396 0.000000 45 H 11.600740 9.309152 2.267593 10.392450 0.000000 46 H 8.400489 8.019886 4.773708 7.653116 4.295278 47 H 13.147824 11.269404 4.703299 11.666492 2.461430 48 H 10.446683 10.252899 6.322224 9.328040 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555274765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3458 3300. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003130 -0.000001953 2 9 0.000000483 -0.000002420 -0.000000182 3 9 -0.000000256 0.000001278 0.000000518 4 8 -0.000000310 0.000001385 0.000000667 5 7 0.000000061 -0.000001149 0.000003025 6 7 0.000000081 -0.000000216 -0.000001472 7 7 -0.000000318 0.000000332 0.000003933 8 7 -0.000000140 -0.000001296 0.000005205 9 7 -0.000000461 0.000002734 -0.000000959 10 6 0.000000029 0.000000037 0.000000215 11 6 0.000000237 -0.000000469 -0.000001548 12 6 0.000000214 -0.000001443 0.000001455 13 6 -0.000000026 0.000000367 0.000000333 14 6 -0.000000020 0.000001046 -0.000002746 15 6 0.000000346 -0.000001068 -0.000001728 16 6 0.000000137 -0.000000881 0.000000146 17 6 -0.000000470 0.000001928 0.000000522 18 6 0.000000345 -0.000001101 -0.000001725 19 6 0.000000046 -0.000000613 0.000000091 20 6 -0.000000474 0.000002250 0.000000709 21 6 0.000000066 -0.000001953 0.000003894 22 6 0.000000648 -0.000002780 -0.000001887 23 6 -0.000000189 0.000000981 0.000000445 24 6 0.000000173 -0.000000302 -0.000001505 25 6 -0.000000231 0.000000049 0.000005215 26 6 0.000000266 -0.000001169 -0.000001938 27 6 -0.000000193 0.000001345 -0.000000919 28 6 0.000000186 -0.000000386 -0.000001781 29 6 -0.000000373 0.000002159 -0.000000843 30 6 -0.000000142 0.000001278 -0.000001226 31 6 -0.000000344 0.000002113 -0.000001064 32 1 0.000000374 -0.000001435 -0.000001941 33 1 0.000000180 -0.000001433 0.000001594 34 1 0.000000411 -0.000002599 0.000001013 35 1 -0.000000238 0.000002004 -0.000002403 36 1 -0.000000122 0.000001478 -0.000002731 37 1 0.000000121 0.000000664 -0.000004036 38 1 -0.000000412 0.000001551 0.000001873 39 1 -0.000000594 0.000002909 0.000000785 40 1 0.000000316 -0.000001603 -0.000000026 41 1 -0.000000705 0.000003482 0.000000925 42 1 0.000000376 -0.000003169 0.000003396 43 1 0.000000843 -0.000003743 -0.000001994 44 1 -0.000000588 0.000001036 0.000006182 45 1 0.000000610 -0.000002424 -0.000002356 46 1 -0.000000331 0.000001992 -0.000000690 47 1 0.000000328 -0.000001028 -0.000002075 48 1 -0.000000613 0.000003410 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000062 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 Trust test= 0.00D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00166 0.00253 0.00318 0.00485 0.00571 Eigenvalues --- 0.00859 0.00972 0.01282 0.01482 0.01507 Eigenvalues --- 0.01606 0.01836 0.01954 0.02091 0.02110 Eigenvalues --- 0.02148 0.02156 0.02188 0.02191 0.02196 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02243 Eigenvalues --- 0.02273 0.02280 0.02283 0.02315 0.02474 Eigenvalues --- 0.02506 0.02642 0.02815 0.02864 0.04064 Eigenvalues --- 0.04886 0.05135 0.05370 0.05638 0.05693 Eigenvalues --- 0.05723 0.05857 0.06667 0.06981 0.07082 Eigenvalues --- 0.07836 0.08446 0.08750 0.09242 0.12417 Eigenvalues --- 0.14192 0.14962 0.15550 0.15955 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16033 0.16045 0.16099 0.16270 0.17293 Eigenvalues --- 0.17644 0.19775 0.20571 0.20835 0.22105 Eigenvalues --- 0.22466 0.22757 0.23165 0.23771 0.24092 Eigenvalues --- 0.24240 0.24526 0.24907 0.24995 0.25027 Eigenvalues --- 0.25416 0.25950 0.26017 0.27040 0.27782 Eigenvalues --- 0.28353 0.29120 0.29866 0.31062 0.31594 Eigenvalues --- 0.32648 0.33808 0.34021 0.34125 0.34558 Eigenvalues --- 0.34572 0.34638 0.34920 0.35011 0.35194 Eigenvalues --- 0.35475 0.35501 0.35538 0.35623 0.35668 Eigenvalues --- 0.35678 0.35744 0.35917 0.36154 0.36405 Eigenvalues --- 0.37389 0.40009 0.40995 0.42039 0.42508 Eigenvalues --- 0.42944 0.43444 0.44297 0.46058 0.46076 Eigenvalues --- 0.46547 0.46780 0.47331 0.47499 0.47666 Eigenvalues --- 0.48075 0.49228 0.49583 0.50353 0.52365 Eigenvalues --- 0.52890 0.53245 0.55000 0.56586 0.60465 Eigenvalues --- 0.63661 0.66048 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.93250259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66381652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60900 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93965 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000513 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-6.967697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551665 2.612951 2 9 0 -3.555096 -0.922767 1.741043 3 9 0 -6.939261 -0.986335 -1.489658 4 8 0 -0.783658 0.305864 -1.222793 5 7 0 -2.202638 2.004563 0.783861 6 7 0 1.568928 -1.037426 0.238794 7 7 0 -1.993776 2.742332 -0.326081 8 7 0 -3.828352 3.466512 0.764620 9 7 0 8.695999 0.782118 -1.730424 10 6 0 -1.506519 -0.179916 -0.117324 11 6 0 -0.867716 -1.538443 0.290360 12 6 0 -1.386776 0.833853 1.046028 13 6 0 -2.976337 -0.397641 -0.489743 14 6 0 -0.783192 -2.491346 -0.904647 15 6 0 0.498401 -1.350276 0.899367 16 6 0 -3.934557 -0.763522 0.453705 17 6 0 -3.420674 -0.238494 -1.802988 18 6 0 2.668655 -0.933061 1.066946 19 6 0 -5.270123 -0.967411 0.153992 20 6 0 -4.752584 -0.434118 -2.157515 21 6 0 -3.305247 2.438814 1.412591 22 6 0 2.415556 -1.174338 2.389872 23 6 0 -5.652263 -0.795296 -1.167845 24 6 0 3.973391 -0.574189 0.479877 25 6 0 -2.992444 3.607940 -0.293039 26 6 0 5.157661 -0.666795 1.223286 27 6 0 4.033494 -0.131251 -0.847721 28 6 0 6.374803 -0.316814 0.660767 29 6 0 5.246224 0.219738 -1.421554 30 6 0 6.420258 0.128660 -0.665902 31 6 0 7.680854 0.490617 -1.255528 32 1 0 -1.519947 -1.970043 1.056779 33 1 0 -0.342279 1.143739 1.130126 34 1 0 -1.717386 0.407371 1.992952 35 1 0 -0.124243 -2.073226 -1.666294 36 1 0 -1.773029 -2.650734 -1.338293 37 1 0 -0.383669 -3.455815 -0.584196 38 1 0 -1.025739 1.241012 -1.342364 39 1 0 -2.695439 0.037591 -2.559355 40 1 0 -5.980281 -1.247112 0.921864 41 1 0 -5.094473 -0.311584 -3.178015 42 1 0 -3.673174 1.985851 2.322761 43 1 0 3.094761 -1.143898 3.228898 44 1 0 -3.114128 4.364694 -1.054607 45 1 0 5.135059 -1.026090 2.246310 46 1 0 3.116460 -0.063902 -1.420958 47 1 0 7.289169 -0.391662 1.238357 48 1 0 5.289788 0.564717 -2.448486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531823 4.239661 6.295430 0.000000 5 N 4.975202 3.363718 6.045656 2.987598 0.000000 6 N 2.561261 5.340929 8.682133 3.078202 4.876013 7 N 5.885905 4.488171 6.301960 2.864411 1.349037 8 N 7.044516 4.504869 5.881103 4.817641 2.186461 9 N 9.345420 12.847064 15.736796 9.505178 11.251502 10 C 3.802666 2.863917 5.661122 1.407328 2.463467 11 C 2.834568 3.115374 6.351138 2.387083 3.818174 12 C 3.569641 2.875825 6.369684 2.406256 1.450836 13 C 4.989725 2.363710 4.129305 2.416635 2.826882 14 C 3.953369 4.140479 6.364314 2.815245 5.007902 15 C 1.744671 4.161974 7.820404 2.981617 4.308585 16 C 5.224517 1.351514 3.585324 3.725909 3.281896 17 C 6.219253 3.611988 3.610803 2.754416 3.634104 18 C 2.535089 6.260159 9.942390 4.323923 5.695548 19 C 6.535730 2.337101 2.342641 4.862626 4.317271 20 C 7.373151 4.107494 2.352134 4.144110 4.593591 21 C 5.819606 3.386817 5.775877 4.225296 1.341499 22 C 1.715362 6.011069 10.129101 5.047506 5.832015 23 C 7.479773 3.588313 1.340308 4.991882 4.852657 24 C 3.981169 7.641346 11.096617 5.128654 6.699680 25 C 7.008973 4.998136 6.173866 4.080059 2.086702 26 C 4.698799 8.731880 12.401520 6.498357 7.842401 27 C 4.972756 8.056979 11.024727 4.851465 6.790664 28 C 6.074041 10.006851 13.503218 7.428263 8.886869 29 C 6.290226 9.421814 12.245216 6.033772 7.970885 30 C 6.756125 10.315356 13.431252 7.227582 8.942883 31 C 8.189860 11.714251 14.696394 8.466592 10.204635 32 H 2.789597 2.388899 6.068031 3.304288 4.042035 33 H 3.266910 3.868573 7.410847 2.536351 2.078907 34 H 3.216445 2.282521 6.429539 3.350099 2.061163 35 H 4.400092 4.970337 6.903405 2.508304 5.191469 36 H 4.818928 3.955243 5.429833 3.119883 5.134189 37 H 3.892170 4.677715 7.063567 3.836408 5.915738 38 H 5.159674 4.537288 6.320800 0.973346 2.547339 39 H 6.418630 4.489401 4.494741 2.348037 3.910106 40 H 6.953088 2.580267 2.608273 5.832339 4.986284 41 H 8.325534 5.190410 2.590189 4.773601 5.424362 42 H 5.676790 2.968568 5.834017 4.872639 2.128624 43 H 2.451554 6.817860 11.089238 6.079597 6.629740 44 H 7.964987 5.997278 6.591997 4.683318 3.127458 45 H 4.424567 8.705445 12.639155 6.988562 8.072510 46 H 4.904308 7.432736 10.098175 3.922616 6.118217 47 H 6.775136 10.868894 14.499791 8.468432 9.800146 48 H 7.116325 9.899330 12.364253 6.201296 8.285992 6 7 8 9 10 6 N 0.000000 7 N 5.224798 0.000000 8 N 7.049296 2.253827 0.000000 9 N 7.614703 10.958372 13.049544 0.000000 10 C 3.212556 2.969939 4.411936 10.373957 0.000000 11 C 2.488154 4.469122 5.834370 10.046552 1.555593 12 C 3.590194 2.427638 3.601580 10.458189 1.547725 13 C 4.647529 3.294184 4.151029 11.797227 1.531817 14 C 2.992291 5.402929 6.896052 10.062432 2.546721 15 C 1.296248 4.945919 6.476141 8.869245 2.534385 16 C 5.514486 4.082366 4.242775 12.910863 2.561648 17 C 5.450073 3.619754 4.526134 12.159798 2.551252 18 C 1.380626 6.098139 7.852308 6.862652 4.404748 19 C 6.839934 4.972637 4.702260 14.200860 3.854669 20 C 6.787325 4.588573 4.960644 13.510219 3.842386 21 C 6.100789 2.198877 1.322750 12.516113 3.526161 22 C 2.315742 6.492990 7.947661 7.761993 4.759998 23 C 7.360900 5.158285 5.022359 14.445669 4.320819 24 C 2.460519 6.874297 8.790651 5.387767 5.526438 25 C 6.532104 1.322008 1.355503 12.110782 4.072678 26 C 3.739732 8.072530 9.901668 4.831520 6.815100 27 C 2.841788 6.697580 8.795009 4.832428 5.588166 28 C 4.877887 8.964672 10.882496 3.509045 7.920821 29 C 4.226077 7.744750 9.882755 3.508934 6.889142 30 C 5.070861 8.817183 10.872978 2.596000 7.951726 31 C 6.474840 9.976601 12.058142 1.158023 9.281862 32 H 3.328666 4.933893 5.913563 10.941135 2.140853 33 H 3.033919 2.720934 4.204946 9.487043 2.159549 34 H 3.995543 3.302477 3.914502 11.065376 2.200599 35 H 2.751194 5.336752 7.093551 9.271126 2.809736 36 H 4.032201 5.491673 6.787290 11.024463 2.768887 37 H 3.215362 6.409063 7.848806 10.085350 3.494320 38 H 3.797846 2.055210 4.152935 9.740296 1.936727 39 H 5.212497 3.577076 4.908137 11.445799 2.724767 40 H 7.582949 5.776267 5.183993 15.051432 4.715227 41 H 7.523453 5.203292 5.605483 13.909307 4.717900 42 H 6.400215 3.226300 2.155050 13.071868 3.916499 43 H 3.358605 7.323515 8.675139 7.725172 5.770463 44 H 7.265452 2.101903 2.150914 12.360044 4.910844 45 H 4.092376 8.463953 10.135168 5.635985 7.100235 46 H 2.469288 5.931966 8.091415 5.651794 4.804670 47 H 5.842713 9.921817 11.777488 3.488637 8.902069 48 H 4.861392 7.892839 10.093807 3.487858 7.223474 11 12 13 14 15 11 C 0.000000 12 C 2.543274 0.000000 13 C 2.521165 2.530192 0.000000 14 C 1.530754 3.902101 3.060332 0.000000 15 C 1.507505 2.888914 3.861470 2.489776 0.000000 16 C 3.167444 3.064905 1.393610 3.842083 4.493776 17 C 3.548178 3.661087 1.395485 3.583109 4.888552 18 C 3.670898 4.423680 5.880127 4.269740 2.216338 19 C 4.441380 4.372717 2.449588 4.855475 5.829068 20 C 4.722692 4.816544 2.436770 4.643053 6.144649 21 C 4.797868 2.528003 3.431113 6.003069 5.393361 22 C 3.914128 4.505161 6.161814 4.777065 2.434757 23 C 5.056730 5.074420 2.789002 5.162723 6.512452 24 C 4.939839 5.570862 7.019263 5.312012 3.585224 25 C 5.598221 3.473734 4.010440 6.515838 6.179947 26 C 6.159163 6.716623 8.316780 6.568928 4.720251 27 C 5.224680 5.822117 7.024020 5.364117 4.127375 28 C 7.354159 7.855862 9.421997 7.643036 5.971354 29 C 6.588028 7.103717 8.298189 6.631065 5.513025 30 C 7.537123 8.023576 9.412971 7.668840 6.301246 31 C 8.921037 9.361458 10.721528 8.980829 7.721405 32 H 1.095026 2.807077 2.642962 2.159110 2.117219 33 H 2.859264 1.092738 3.455154 4.189099 2.641989 34 H 2.721572 1.089888 2.897719 4.203732 3.032320 35 H 2.160379 4.171544 3.510882 1.090479 2.737327 36 H 2.170091 4.239873 2.691545 1.092352 3.443503 37 H 2.162282 4.697350 4.010396 1.092020 2.722554 38 H 3.227403 2.449600 2.686444 3.765757 3.750085 39 H 3.734345 3.917322 2.133454 3.576349 4.908111 40 H 5.159651 5.044415 3.426064 5.647477 6.479543 41 H 5.603596 5.735989 3.423553 5.339168 6.998869 42 H 4.941852 2.860903 3.751906 6.230045 5.527915 43 H 4.948929 5.362891 7.158451 5.825833 3.494337 44 H 6.457734 4.456820 4.797696 7.242999 7.037703 45 H 6.334158 6.887264 8.583454 6.863031 4.839209 46 H 4.580015 5.212592 6.172578 4.622374 3.727318 47 H 8.291476 8.764183 10.409946 8.611861 6.866468 48 H 7.059703 7.540594 8.549364 6.971660 6.150829 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633794 6.767487 0.000000 19 C 1.383883 2.789543 7.991173 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401537 4.185839 6.868516 4.128823 4.805640 22 C 6.651425 7.246893 1.368359 8.006974 8.521084 23 C 2.362402 2.386089 8.616899 1.386690 1.385394 24 C 7.910258 7.745732 1.475051 9.257611 9.116912 25 C 4.533749 4.154321 7.383650 5.130448 4.786710 26 C 9.125242 9.106570 2.508085 10.486774 10.473629 27 C 8.098353 7.515894 2.484278 9.394673 8.888333 28 C 10.321111 10.100871 3.778925 11.674090 11.479338 29 C 9.421791 8.687382 3.763700 10.699777 10.047155 30 C 10.453311 9.913209 4.266677 11.770242 11.286010 31 C 11.807291 11.138907 5.704637 13.108791 12.500364 32 H 2.765816 3.845685 4.315069 3.985488 4.810477 33 H 4.123063 4.471045 3.658253 5.449168 5.722674 34 H 2.942129 4.210403 4.678846 4.230099 5.210269 35 H 4.552825 3.775100 4.070732 5.569231 4.934522 36 H 3.383050 2.957968 5.335179 4.158143 3.802927 37 H 4.575422 4.589118 4.290366 5.533037 5.540163 38 H 3.962984 2.852512 4.917308 5.013084 4.166522 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153606 3.872172 8.655852 1.082675 3.413323 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334778 4.693962 7.093371 3.996944 5.205213 43 H 7.566882 8.281940 2.213607 8.913892 9.544530 44 H 5.408022 4.673690 8.124517 5.877105 5.189368 45 H 9.248801 9.498300 2.735453 10.613625 10.840184 46 H 7.329439 6.550615 2.673132 8.580884 7.912106 47 H 11.257264 11.134360 4.655281 12.619158 12.511497 48 H 9.760916 8.771201 4.633782 10.983261 10.096116 21 22 23 24 25 21 C 0.000000 22 C 6.836486 0.000000 23 C 4.756743 8.825572 0.000000 24 C 7.932636 2.536752 9.768167 0.000000 25 C 2.091380 7.701601 5.218085 8.161523 0.000000 26 C 9.016732 3.022857 11.071968 1.401331 9.327208 27 C 8.097615 3.766665 9.713770 1.400830 7.978285 28 C 10.092675 4.404633 12.174690 2.421930 10.200919 29 C 9.278164 4.948040 10.948593 2.421955 8.979372 30 C 10.209916 5.203191 12.118225 2.791767 10.042080 31 C 11.472086 6.616977 13.395270 4.229743 11.160797 32 H 4.769898 4.230657 4.837873 5.697190 5.924876 33 H 3.245949 3.816555 6.102168 4.690321 3.888581 34 H 2.642893 4.443035 5.188478 5.969740 4.134631 35 H 6.321141 4.869400 5.695661 4.862486 6.510610 36 H 5.984861 5.798552 4.303505 6.374882 6.461465 37 H 6.875276 4.678234 5.931027 5.331040 7.535722 38 H 3.771029 5.621923 5.057838 5.621994 3.251362 39 H 4.681249 7.217055 3.372359 7.354217 4.239315 40 H 4.580685 8.523522 2.163011 9.986179 5.828781 41 H 5.642666 9.388623 2.141469 9.781375 5.301346 42 H 1.081183 6.860316 4.882203 8.271638 3.152297 43 H 7.556117 1.079913 9.796086 2.941713 8.487524 44 H 3.135698 8.551182 5.751560 8.773832 1.080495 45 H 9.161846 2.727322 11.317068 2.161937 9.694268 46 H 7.451906 4.030727 8.802812 2.146602 7.216186 47 H 10.967388 5.068597 13.169411 3.406317 11.137933 48 H 9.607017 5.890266 11.100367 3.406658 9.083090 26 27 28 29 30 26 C 0.000000 27 C 2.416533 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790871 1.386792 2.428505 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455585 2.455273 1.437976 32 H 6.805632 6.152153 8.075708 7.531158 8.391604 33 H 5.791032 4.968388 6.890044 6.212586 7.070220 34 H 7.000892 6.436782 8.233024 7.757959 8.565537 35 H 6.182737 4.661342 7.123047 5.844613 6.977075 36 H 7.650632 6.348557 8.708076 7.583961 8.677966 37 H 6.461576 5.534754 7.555144 6.775438 7.690810 38 H 6.961087 5.265323 7.823514 6.355061 7.558955 39 H 8.745040 6.945268 9.631411 8.024823 9.310714 40 H 11.157123 10.229970 12.392810 11.561907 12.577246 41 H 11.162611 9.422451 12.094650 10.502261 11.793793 42 H 9.285959 8.598071 10.441568 9.833348 10.689183 43 H 2.916447 4.304126 4.247121 5.302358 5.277101 44 H 9.946214 8.446587 10.719087 9.338672 10.440287 45 H 1.084519 3.404000 2.134007 3.875264 3.386172 46 H 3.394409 1.083554 3.874835 2.148569 3.394447 47 H 2.149245 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150603 3.409078 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800834 0.000000 33 H 8.395748 3.329853 0.000000 34 H 9.944168 2.562714 1.782589 0.000000 35 H 8.225665 3.061659 4.268064 4.699101 0.000000 36 H 9.962472 2.502751 4.747438 4.522422 1.777525 37 H 9.003419 2.488260 4.908819 4.831635 1.774765 38 H 8.739302 4.038688 2.567058 3.506803 3.449898 39 H 10.467697 4.299860 4.513668 4.670848 3.444438 40 H 13.942287 4.520555 6.127529 4.696469 6.455556 41 H 12.944052 5.784566 6.577339 6.217758 5.485606 42 H 11.998077 4.678483 3.636811 2.534853 6.706980 43 H 6.619212 5.166831 4.631563 5.204878 5.931993 44 H 11.470854 6.865002 4.778154 5.186415 7.124632 45 H 4.587411 6.826063 5.996271 7.005356 6.638164 46 H 4.600930 5.591853 4.464225 5.936577 3.820959 47 H 2.674190 8.951244 7.785125 9.073362 8.137772 48 H 2.673171 8.067489 6.697904 8.297687 6.073080 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962846 4.800756 0.000000 39 H 3.093367 4.631352 2.391064 0.000000 40 H 4.977895 6.202310 5.988738 4.955758 0.000000 41 H 4.459618 6.229427 4.725967 2.502005 4.297543 42 H 6.205787 6.991636 4.582231 5.346657 4.211568 43 H 6.842893 5.655451 6.600209 8.272014 9.364265 44 H 7.148094 8.296809 3.768495 4.600368 6.604062 45 H 7.950505 6.661208 7.481562 9.248921 11.196151 46 H 5.532236 4.945316 4.343592 5.923210 9.467814 47 H 9.688445 8.460684 8.857960 10.691084 13.300762 48 H 7.839327 7.199192 6.447229 8.003375 11.901951 41 42 43 44 45 41 H 0.000000 42 H 6.128363 0.000000 43 H 10.430956 7.511415 0.000000 44 H 5.504380 4.168698 9.340412 0.000000 45 H 11.600739 9.309276 2.267636 10.392579 0.000000 46 H 8.400477 8.019729 4.773681 7.652901 4.295277 47 H 13.147827 11.269493 4.703315 11.666585 2.461434 48 H 10.446674 10.252761 6.322199 9.327836 4.959407 46 47 48 46 H 0.000000 47 H 4.958920 0.000000 48 H 2.484820 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617520 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7575584683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 0.000004 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1446 732. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000003296 -0.000002041 2 9 0.000000481 -0.000002424 -0.000000163 3 9 -0.000000578 0.000001246 0.000000372 4 8 -0.000000244 0.000001463 0.000000436 5 7 -0.000001058 -0.000001268 0.000002681 6 7 -0.000000336 -0.000000393 -0.000001034 7 7 -0.000000032 0.000000112 0.000003753 8 7 0.000000027 -0.000001370 0.000005466 9 7 -0.000000883 0.000002597 -0.000000741 10 6 0.000000169 0.000000044 0.000000437 11 6 0.000000197 0.000000007 -0.000001399 12 6 0.000000708 -0.000001393 0.000001294 13 6 -0.000000588 0.000000248 0.000000316 14 6 -0.000000026 0.000000830 -0.000002755 15 6 0.000000798 -0.000000805 -0.000002214 16 6 0.000000765 -0.000000747 0.000000137 17 6 -0.000000429 0.000001954 0.000000598 18 6 0.000000387 -0.000001041 -0.000001461 19 6 -0.000000490 -0.000000600 -0.000000469 20 6 -0.000000431 0.000002230 0.000000466 21 6 0.000000787 -0.000001568 0.000003898 22 6 0.000000694 -0.000002778 -0.000001826 23 6 0.000000216 0.000000966 0.000001105 24 6 0.000000178 -0.000000412 -0.000001462 25 6 -0.000000255 -0.000000191 0.000005463 26 6 0.000000541 -0.000000961 -0.000002104 27 6 -0.000000134 0.000001436 -0.000001295 28 6 -0.000000246 -0.000000342 -0.000001872 29 6 -0.000000220 0.000001954 -0.000000561 30 6 -0.000000154 0.000001274 -0.000001212 31 6 0.000000085 0.000002282 -0.000001356 32 1 0.000000328 -0.000001506 -0.000001761 33 1 0.000000184 -0.000001390 0.000001805 34 1 0.000000230 -0.000002732 0.000000916 35 1 -0.000000242 0.000002010 -0.000002392 36 1 -0.000000135 0.000001451 -0.000002757 37 1 0.000000117 0.000000628 -0.000004123 38 1 -0.000000436 0.000001623 0.000001911 39 1 -0.000000564 0.000002963 0.000000850 40 1 0.000000456 -0.000001626 0.000000106 41 1 -0.000000719 0.000003505 0.000000894 42 1 0.000000151 -0.000003193 0.000003255 43 1 0.000000888 -0.000003735 -0.000002042 44 1 -0.000000677 0.000001055 0.000006239 45 1 0.000000610 -0.000002401 -0.000002149 46 1 -0.000000304 0.000001916 -0.000000753 47 1 0.000000328 -0.000000989 -0.000001949 48 1 -0.000000659 0.000003363 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000131 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= 7.69D-11 DEPred=-6.97D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00258 0.00344 0.00470 0.00561 Eigenvalues --- 0.00858 0.00968 0.01300 0.01493 0.01507 Eigenvalues --- 0.01598 0.01836 0.01940 0.02093 0.02110 Eigenvalues --- 0.02149 0.02154 0.02185 0.02192 0.02198 Eigenvalues --- 0.02203 0.02210 0.02217 0.02239 0.02251 Eigenvalues --- 0.02273 0.02282 0.02283 0.02314 0.02477 Eigenvalues --- 0.02505 0.02603 0.02812 0.02859 0.04068 Eigenvalues --- 0.04879 0.05101 0.05366 0.05638 0.05684 Eigenvalues --- 0.05722 0.05839 0.06691 0.07067 0.07090 Eigenvalues --- 0.07851 0.08466 0.08703 0.09223 0.12406 Eigenvalues --- 0.13934 0.14792 0.15371 0.15966 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16028 0.16043 0.16099 0.16274 0.17266 Eigenvalues --- 0.17693 0.19740 0.20288 0.20551 0.22103 Eigenvalues --- 0.22456 0.22748 0.23186 0.23781 0.24103 Eigenvalues --- 0.24256 0.24601 0.24906 0.24997 0.25044 Eigenvalues --- 0.25454 0.25953 0.26030 0.27113 0.27773 Eigenvalues --- 0.28268 0.29078 0.29858 0.30982 0.31577 Eigenvalues --- 0.32551 0.33782 0.34017 0.34135 0.34556 Eigenvalues --- 0.34570 0.34638 0.34907 0.34995 0.35184 Eigenvalues --- 0.35473 0.35501 0.35535 0.35626 0.35664 Eigenvalues --- 0.35684 0.35764 0.35916 0.36158 0.36404 Eigenvalues --- 0.37433 0.40027 0.40988 0.42047 0.42502 Eigenvalues --- 0.42853 0.43394 0.44285 0.46063 0.46183 Eigenvalues --- 0.46541 0.46838 0.47354 0.47508 0.47680 Eigenvalues --- 0.48071 0.49234 0.49608 0.50511 0.52292 Eigenvalues --- 0.52888 0.53326 0.55039 0.56586 0.60514 Eigenvalues --- 0.63580 0.66042 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.40342894D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53439 0.46561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60900 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49964 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0.00000 0.00000 3.13854 D97 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02124 -0.00000 -0.00001 -0.00000 -0.00001 0.02124 D103 0.00810 0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12043 -0.00000 -0.00001 0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D111 3.12426 -0.00000 0.00000 -0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 0.00000 -0.01074 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.897824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551654 2.612945 2 9 0 -3.555101 -0.922794 1.741030 3 9 0 -6.939257 -0.986352 -1.489682 4 8 0 -0.783662 0.305883 -1.222787 5 7 0 -2.202658 2.004558 0.783875 6 7 0 1.568930 -1.037418 0.238790 7 7 0 -1.993800 2.742332 -0.326065 8 7 0 -3.828343 3.466538 0.764676 9 7 0 8.696012 0.782077 -1.730436 10 6 0 -1.506523 -0.179911 -0.117325 11 6 0 -0.867714 -1.538436 0.290352 12 6 0 -1.386792 0.833848 1.046036 13 6 0 -2.976340 -0.397641 -0.489749 14 6 0 -0.783187 -2.491334 -0.904659 15 6 0 0.498403 -1.350267 0.899360 16 6 0 -3.934559 -0.763537 0.453692 17 6 0 -3.420674 -0.238484 -1.802994 18 6 0 2.668656 -0.933051 1.066943 19 6 0 -5.270123 -0.967433 0.153973 20 6 0 -4.752581 -0.434113 -2.157527 21 6 0 -3.305244 2.438826 1.412630 22 6 0 2.415554 -1.174327 2.389869 23 6 0 -5.652260 -0.795308 -1.167863 24 6 0 3.973394 -0.574187 0.479874 25 6 0 -2.992452 3.607957 -0.292997 26 6 0 5.157656 -0.666733 1.223304 27 6 0 4.033509 -0.131317 -0.847747 28 6 0 6.374799 -0.316762 0.660783 29 6 0 5.246242 0.219660 -1.421582 30 6 0 6.420266 0.128641 -0.665909 31 6 0 7.680865 0.490586 -1.255537 32 1 0 -1.519942 -1.970043 1.056770 33 1 0 -0.342297 1.143738 1.130150 34 1 0 -1.717411 0.407354 1.992952 35 1 0 -0.124244 -2.073206 -1.666306 36 1 0 -1.773025 -2.650727 -1.338303 37 1 0 -0.383657 -3.455802 -0.584214 38 1 0 -1.025749 1.241030 -1.342352 39 1 0 -2.695439 0.037615 -2.559356 40 1 0 -5.980280 -1.247147 0.921842 41 1 0 -5.094469 -0.311571 -3.178026 42 1 0 -3.673166 1.985861 2.322802 43 1 0 3.094758 -1.143890 3.228897 44 1 0 -3.114138 4.364719 -1.054557 45 1 0 5.135046 -1.025970 2.246348 46 1 0 3.116482 -0.064014 -1.421002 47 1 0 7.289158 -0.391565 1.238391 48 1 0 5.289814 0.564585 -2.448532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531817 4.239663 6.295431 0.000000 5 N 4.975194 3.363724 6.045657 2.987598 0.000000 6 N 2.561260 5.340933 8.682135 3.078206 4.876024 7 N 5.885896 4.488172 6.301954 2.864408 1.349036 8 N 7.044503 4.504904 5.881168 4.817659 2.186460 9 N 9.345422 12.847079 15.736802 9.505192 11.251543 10 C 3.802661 2.863919 5.661122 1.407328 2.463466 11 C 2.834566 3.115371 6.351138 2.387084 3.818173 12 C 3.569633 2.875826 6.369683 2.406257 1.450836 13 C 4.989723 2.363710 4.129305 2.416636 2.826882 14 C 3.953371 4.140470 6.364308 2.815249 5.007902 15 C 1.744671 4.161975 7.820405 2.981615 4.308586 16 C 5.224515 1.351514 3.585325 3.725909 3.281898 17 C 6.219251 3.611989 3.610803 2.754417 3.634102 18 C 2.535089 6.260165 9.942393 4.323925 5.695558 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593590 21 C 5.819594 3.386852 5.775925 4.225311 1.341499 22 C 1.715363 6.011072 10.129103 5.047503 5.832015 23 C 7.479773 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641354 11.096620 5.128660 6.699698 25 C 7.008962 4.998155 6.173896 4.080069 2.086701 26 C 4.698799 8.731881 12.401522 6.498353 7.842391 27 C 4.972759 8.056998 11.024734 4.851488 6.790724 28 C 6.074041 10.006854 13.503220 7.428263 8.886869 29 C 6.290229 9.421834 12.245223 6.033796 7.970948 30 C 6.756127 10.315369 13.431257 7.227593 8.942917 31 C 8.189862 11.714265 14.696399 8.466605 10.204673 32 H 2.789595 2.388894 6.068034 3.304290 4.042032 33 H 3.266892 3.868571 7.410848 2.536359 2.078908 34 H 3.216445 2.282513 6.429528 3.350099 2.061162 35 H 4.400097 4.970329 6.903394 2.508307 5.191469 36 H 4.818928 3.955229 5.429826 3.119892 5.134189 37 H 3.892175 4.677707 7.063564 3.836411 5.915738 38 H 5.159666 4.537291 6.320800 0.973346 2.547338 39 H 6.418628 4.489401 4.494742 2.348036 3.910101 40 H 6.953086 2.580265 2.608275 5.832339 4.986286 41 H 8.325533 5.190410 2.590189 4.773601 5.424361 42 H 5.676780 2.968615 5.834075 4.872655 2.128624 43 H 2.451554 6.817863 11.089240 6.079595 6.629741 44 H 7.964976 5.997295 6.592027 4.683329 3.127457 45 H 4.424566 8.705439 12.639157 6.988551 8.072473 46 H 4.904313 7.432764 10.098184 3.922657 6.118310 47 H 6.775134 10.868892 14.499791 8.468427 9.800131 48 H 7.116328 9.899356 12.364261 6.201329 8.286079 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049307 2.253827 0.000000 9 N 7.614703 10.958419 13.049574 0.000000 10 C 3.212561 2.969935 4.411957 10.373971 0.000000 11 C 2.488154 4.469118 5.834387 10.046552 1.555593 12 C 3.590206 2.427639 3.601582 10.458222 1.547724 13 C 4.647533 3.294178 4.151069 11.797238 1.531818 14 C 2.992291 5.402927 6.896078 10.062422 2.546721 15 C 1.296247 4.945918 6.476147 8.869245 2.534386 16 C 5.514489 4.082363 4.242821 12.910874 2.561648 17 C 5.450076 3.619745 4.526181 12.159806 2.551252 18 C 1.380626 6.098149 7.852309 6.862653 4.404752 19 C 6.839937 4.972634 4.702317 14.200870 3.854669 20 C 6.787328 4.588565 4.960702 13.510225 3.842387 21 C 6.100799 2.198877 1.322750 12.516142 3.526179 22 C 2.315741 6.492990 7.947649 7.761996 4.759997 23 C 7.360902 5.158280 5.022421 14.445675 4.320819 24 C 2.460518 6.874318 8.790658 5.387767 5.526445 25 C 6.532114 1.322008 1.355502 12.110822 4.072688 26 C 3.739736 8.072521 9.901638 4.831520 6.815098 27 C 2.841783 6.697647 8.795067 4.832428 5.588188 28 C 4.877889 8.964675 10.882475 3.509046 7.920822 29 C 4.226073 7.744821 9.882815 3.508934 6.889164 30 C 5.070861 8.817222 10.873000 2.595999 7.951738 31 C 6.474840 9.976645 12.058169 1.158023 9.281875 32 H 3.328665 4.933888 5.913581 10.941133 2.140853 33 H 3.033934 2.720942 4.204936 9.487085 2.159551 34 H 3.995559 3.302476 3.914499 11.065415 2.200596 35 H 2.751198 5.336749 7.093574 9.271120 2.809734 36 H 4.032202 5.491671 6.787325 11.024457 2.768888 37 H 3.215356 6.409061 7.848831 10.085327 3.494321 38 H 3.797854 2.055206 4.152949 9.740322 1.936726 39 H 5.212500 3.577063 4.908174 11.445806 2.724766 40 H 7.582949 5.776265 5.184049 15.051441 4.715227 41 H 7.523455 5.203283 5.605540 13.909312 4.717900 42 H 6.400227 3.226300 2.155050 13.071893 3.916520 43 H 3.358605 7.323517 8.675123 7.725178 5.770463 44 H 7.265463 2.101903 2.150913 12.360088 4.910854 45 H 4.092384 8.463915 10.135104 5.635984 7.100226 46 H 2.469279 5.932070 8.091513 5.651793 4.804705 47 H 5.842716 9.921802 11.777445 3.488639 8.902066 48 H 4.861387 7.892939 10.093900 3.487858 7.223503 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842075 4.493776 17 C 3.548180 3.661085 1.395485 3.583110 4.888553 18 C 3.670899 4.423690 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855468 5.829070 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797883 2.528004 3.431147 6.003089 5.393367 22 C 3.914127 4.505163 6.161814 4.777066 2.434757 23 C 5.056730 5.074417 2.789001 5.162718 6.512453 24 C 4.939840 5.570880 7.019269 5.312010 3.585224 25 C 5.598230 3.473735 4.010460 6.515853 6.179949 26 C 6.159167 6.716619 8.316781 6.568943 4.720254 27 C 5.224676 5.822167 7.024035 5.364092 4.127372 28 C 7.354162 7.855866 9.421999 7.643045 5.971355 29 C 6.588025 7.103767 8.298206 6.631041 5.513022 30 C 7.537124 8.023605 9.412981 7.668834 6.301246 31 C 8.921037 9.361489 10.721539 8.980821 7.721404 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897710 4.203726 3.032327 35 H 2.160379 4.171545 3.510876 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765761 3.750084 39 H 3.734347 3.917319 2.133453 3.576354 4.908111 40 H 5.159648 5.044412 3.426063 5.647467 6.479543 41 H 5.603598 5.735987 3.423553 5.339168 6.998870 42 H 4.941871 2.860904 3.751946 6.230069 5.527923 43 H 4.948928 5.362893 7.158452 5.825834 3.494337 44 H 6.457743 4.456822 4.797715 7.243015 7.037706 45 H 6.334167 6.887238 8.583450 6.863062 4.839216 46 H 4.580008 5.212668 6.172602 4.622328 3.727313 47 H 8.291480 8.764174 10.409945 8.611878 6.866470 48 H 7.059697 7.540661 8.549386 6.971622 6.150825 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633798 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401578 4.185875 6.868519 4.128870 4.805682 22 C 6.651426 7.246894 1.368359 8.006976 8.521085 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745736 1.475051 9.257616 9.116915 25 C 4.533771 4.154344 7.383654 5.130474 4.786738 26 C 9.125242 9.106570 2.508085 10.486775 10.473630 27 C 8.098368 7.515905 2.484279 9.394685 8.888340 28 C 10.321113 10.100873 3.778925 11.674093 11.479340 29 C 9.421807 8.687394 3.763701 10.699789 10.047164 30 C 10.453320 9.913216 4.266678 11.770250 11.286015 31 C 11.807302 11.138915 5.704638 13.108800 12.500370 32 H 2.765816 3.845690 4.315068 3.985489 4.810482 33 H 4.123062 4.471049 3.658264 5.449168 5.722677 34 H 2.942117 4.210394 4.678864 4.230088 5.210259 35 H 4.552815 3.775095 4.070737 5.569221 4.934514 36 H 3.383040 2.957973 5.335181 4.158131 3.802927 37 H 4.575417 4.589121 4.290362 5.533032 5.540163 38 H 3.962984 2.852511 4.917313 5.013084 4.166521 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334830 4.694002 7.093374 3.997004 5.205262 43 H 7.566884 8.281941 2.213607 8.913895 9.544531 44 H 5.408042 4.673713 8.124521 5.877131 5.189396 45 H 9.248796 9.498298 2.735454 10.613624 10.840184 46 H 7.329461 6.550632 2.673134 8.580901 7.912118 47 H 11.257262 11.134360 4.655281 12.619157 12.511497 48 H 9.760936 8.771216 4.633783 10.983277 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836476 0.000000 23 C 4.756790 8.825573 0.000000 24 C 7.932645 2.536753 9.768170 0.000000 25 C 2.091380 7.701594 5.218114 8.161537 0.000000 26 C 9.016708 3.022854 11.071969 1.401331 9.327186 27 C 8.097669 3.766671 9.713778 1.400830 7.978349 28 C 10.092660 4.404632 12.174691 2.421930 10.200908 29 C 9.278220 4.948045 10.948602 2.421955 8.979440 30 C 10.209938 5.203194 12.118232 2.791768 10.042110 31 C 11.472112 6.616980 13.395277 4.229744 11.160833 32 H 4.769913 4.230655 4.837876 5.697189 5.924884 33 H 3.245936 3.816551 6.102169 4.690343 3.888579 34 H 2.642890 4.443046 5.188466 5.969765 4.134629 35 H 6.321158 4.869406 5.695650 4.862488 6.510623 36 H 5.984887 5.798553 4.303498 6.374882 6.461485 37 H 6.875296 4.678234 5.931024 5.331030 7.535736 38 H 3.771040 5.621920 5.057838 5.622006 3.251371 39 H 4.681276 7.217054 3.372359 7.354220 4.239333 40 H 4.580730 8.523522 2.163012 9.986182 5.828807 41 H 5.642706 9.388623 2.141469 9.781377 5.301374 42 H 1.081183 6.860306 4.882259 8.271645 3.152297 43 H 7.556104 1.079913 9.796087 2.941716 8.487516 44 H 3.135697 8.551175 5.751589 8.773846 1.080495 45 H 9.161791 2.727315 11.317068 2.161938 9.694215 46 H 7.451996 4.030736 8.802824 2.146602 7.216291 47 H 10.967353 5.068593 13.169410 3.406316 11.137901 48 H 9.607100 5.890272 11.100378 3.406658 9.083192 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805634 6.152147 8.075709 7.531153 8.391603 33 H 5.791025 4.968453 6.890048 6.212651 7.070256 34 H 7.000897 6.436834 8.233036 7.758011 8.565572 35 H 6.182757 4.661318 7.123062 5.844591 6.977073 36 H 7.650647 6.348536 8.708087 7.583941 8.677962 37 H 6.461592 5.534709 7.555152 6.775394 7.690792 38 H 6.961080 5.265364 7.823514 6.355104 7.558976 39 H 8.745039 6.945278 9.631412 8.024834 9.310720 40 H 11.157122 10.229980 12.392810 11.561918 12.577253 41 H 11.162612 9.422456 12.094652 10.502267 11.793797 42 H 9.285934 8.598121 10.441551 9.833398 10.689202 43 H 2.916441 4.304136 4.247119 5.302367 5.277106 44 H 9.946191 8.446655 10.719076 9.338746 10.440319 45 H 1.084520 3.404000 2.134006 3.875263 3.386172 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395788 3.329844 0.000000 34 H 9.944205 2.562703 1.782590 0.000000 35 H 8.225661 3.061660 4.268073 4.699099 0.000000 36 H 9.962467 2.502750 4.747442 4.522412 1.777525 37 H 9.003398 2.488263 4.908820 4.831631 1.774765 38 H 8.739327 4.038688 2.567068 3.506802 3.449901 39 H 10.467703 4.299866 4.513672 4.670840 3.444436 40 H 13.942295 4.520553 6.127526 4.696456 6.455543 41 H 12.944056 5.784572 6.577343 6.217748 5.485598 42 H 11.998100 4.678503 3.636795 2.534850 6.707001 43 H 6.619218 5.166828 4.631558 5.204891 5.931999 44 H 11.470893 6.865010 4.778155 5.186414 7.124646 45 H 4.587411 6.826070 5.996234 7.005341 6.638201 46 H 4.600929 5.591845 4.464325 5.936648 3.820908 47 H 2.674192 8.951247 7.785113 9.073364 8.137796 48 H 2.673171 8.067481 6.697989 8.297752 6.073042 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800759 0.000000 39 H 3.093379 4.631358 2.391061 0.000000 40 H 4.977879 6.202302 5.988738 4.955757 0.000000 41 H 4.459621 6.229430 4.725966 2.502005 4.297544 42 H 6.205818 6.991660 4.582243 5.346688 4.211628 43 H 6.842893 5.655450 6.600207 8.272013 9.364266 44 H 7.148117 8.296824 3.768504 4.600387 6.604087 45 H 7.950535 6.661250 7.481541 9.248919 11.196147 46 H 5.532197 4.945242 4.343662 5.923226 9.467830 47 H 9.688464 8.460705 8.857950 10.691083 13.300760 48 H 7.839294 7.199129 6.447289 8.003389 11.901966 41 42 43 44 45 41 H 0.000000 42 H 6.128410 0.000000 43 H 10.430957 7.511401 0.000000 44 H 5.504409 4.168697 9.340404 0.000000 45 H 11.600741 9.309220 2.267616 10.392524 0.000000 46 H 8.400485 8.019812 4.773694 7.653011 4.295278 47 H 13.147827 11.269457 4.703308 11.666551 2.461432 48 H 10.446681 10.252837 6.322211 9.327946 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555737871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 959. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000773 -0.000003186 -0.000002002 2 9 0.000000447 -0.000002418 -0.000000221 3 9 -0.000000280 0.000001273 0.000000509 4 8 -0.000000321 0.000001438 0.000000674 5 7 0.000000122 -0.000001187 0.000003117 6 7 0.000000233 -0.000000180 -0.000001572 7 7 -0.000000225 0.000000206 0.000003983 8 7 -0.000000086 -0.000001228 0.000005177 9 7 -0.000000415 0.000002787 -0.000000973 10 6 -0.000000060 -0.000000051 0.000000219 11 6 0.000000116 -0.000000410 -0.000001600 12 6 0.000000151 -0.000001350 0.000001468 13 6 -0.000000141 0.000000349 0.000000274 14 6 -0.000000027 0.000001006 -0.000002756 15 6 0.000000239 -0.000001123 -0.000001576 16 6 0.000000146 -0.000000882 0.000000044 17 6 -0.000000336 0.000001922 0.000000707 18 6 0.000000274 -0.000001150 -0.000001573 19 6 0.000000220 -0.000000607 0.000000242 20 6 -0.000000479 0.000002267 0.000000670 21 6 0.000000153 -0.000002034 0.000003834 22 6 0.000000645 -0.000002757 -0.000001921 23 6 -0.000000251 0.000000986 0.000000382 24 6 0.000000109 -0.000000312 -0.000001549 25 6 -0.000000476 0.000000174 0.000005235 26 6 0.000000395 -0.000001122 -0.000001887 27 6 -0.000000176 0.000001327 -0.000001038 28 6 0.000000196 -0.000000327 -0.000001783 29 6 -0.000000330 0.000002094 -0.000000816 30 6 -0.000000161 0.000001284 -0.000001216 31 6 -0.000000410 0.000002043 -0.000001038 32 1 0.000000411 -0.000001413 -0.000001969 33 1 0.000000161 -0.000001436 0.000001573 34 1 0.000000440 -0.000002586 0.000001009 35 1 -0.000000221 0.000002020 -0.000002407 36 1 -0.000000102 0.000001483 -0.000002721 37 1 0.000000127 0.000000668 -0.000004032 38 1 -0.000000399 0.000001538 0.000001851 39 1 -0.000000600 0.000002905 0.000000775 40 1 0.000000287 -0.000001603 -0.000000039 41 1 -0.000000726 0.000003485 0.000000898 42 1 0.000000388 -0.000003144 0.000003401 43 1 0.000000818 -0.000003732 -0.000002022 44 1 -0.000000564 0.000001017 0.000006175 45 1 0.000000587 -0.000002380 -0.000002327 46 1 -0.000000328 0.000001954 -0.000000683 47 1 0.000000296 -0.000000986 -0.000002072 48 1 -0.000000620 0.000003380 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= -9.23D-11 DEPred=-7.90D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00261 0.00315 0.00463 0.00573 Eigenvalues --- 0.00855 0.00971 0.01299 0.01486 0.01506 Eigenvalues --- 0.01601 0.01834 0.01937 0.02091 0.02110 Eigenvalues --- 0.02149 0.02155 0.02186 0.02191 0.02197 Eigenvalues --- 0.02204 0.02210 0.02216 0.02239 0.02249 Eigenvalues --- 0.02273 0.02281 0.02283 0.02314 0.02485 Eigenvalues --- 0.02507 0.02566 0.02812 0.02860 0.04066 Eigenvalues --- 0.04885 0.05143 0.05368 0.05638 0.05705 Eigenvalues --- 0.05727 0.05842 0.06696 0.07053 0.07127 Eigenvalues --- 0.07828 0.08422 0.08754 0.09239 0.12443 Eigenvalues --- 0.14130 0.15005 0.15569 0.15957 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16030 0.16046 0.16099 0.16261 0.17308 Eigenvalues --- 0.17614 0.19758 0.20514 0.20948 0.22102 Eigenvalues --- 0.22465 0.22753 0.23200 0.23798 0.24098 Eigenvalues --- 0.24249 0.24588 0.24900 0.24996 0.25031 Eigenvalues --- 0.25392 0.25956 0.26046 0.27041 0.27804 Eigenvalues --- 0.28388 0.29082 0.29905 0.31089 0.31605 Eigenvalues --- 0.32628 0.33810 0.34068 0.34117 0.34561 Eigenvalues --- 0.34571 0.34649 0.34907 0.34999 0.35142 Eigenvalues --- 0.35473 0.35500 0.35537 0.35618 0.35671 Eigenvalues --- 0.35701 0.35748 0.35918 0.36165 0.36410 Eigenvalues --- 0.37345 0.39987 0.40768 0.42031 0.42502 Eigenvalues --- 0.42948 0.43461 0.44305 0.46069 0.46084 Eigenvalues --- 0.46568 0.46812 0.47354 0.47513 0.47668 Eigenvalues --- 0.48066 0.49175 0.49630 0.50236 0.52384 Eigenvalues --- 0.52889 0.53274 0.55047 0.56594 0.60477 Eigenvalues --- 0.63607 0.65989 1.29953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.89819179D-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= 1.33983595D-03 Quartic linear search produced a step of -0.00518. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 -0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 0.00000 0.00000 -0.00000 -0.00000 2.00343 A46 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 -0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 -0.00000 0.00000 0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 -0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 -0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 -0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 0.00000 -0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 -0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 -0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 -0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 -0.00000 -0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 -0.00000 0.00000 0.00000 2.10625 A70 2.09983 -0.00000 -0.00000 0.00000 0.00000 2.09983 A71 2.07702 0.00000 0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 -0.00000 0.00000 0.00000 2.10563 A73 2.07684 -0.00000 -0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 -0.00000 -0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A78 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A79 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 -0.00000 -0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 -0.00000 0.00000 0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 0.00000 -0.00000 0.00000 0.00000 0.00623 D2 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12654 -0.00000 -0.00000 0.00000 0.00000 3.12654 D5 -2.89925 -0.00000 -0.00000 -0.00000 -0.00000 -2.89925 D6 -0.82039 -0.00000 0.00000 -0.00000 -0.00000 -0.82039 D7 1.30180 -0.00000 0.00000 -0.00000 -0.00000 1.30180 D8 3.02893 -0.00000 -0.00000 -0.00000 -0.00001 3.02892 D9 0.01409 -0.00000 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-0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 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=-2.043656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551656 2.612945 2 9 0 -3.555104 -0.922798 1.741028 3 9 0 -6.939254 -0.986348 -1.489690 4 8 0 -0.783660 0.305890 -1.222782 5 7 0 -2.202661 2.004557 0.783884 6 7 0 1.568931 -1.037416 0.238790 7 7 0 -1.993801 2.742337 -0.326052 8 7 0 -3.828355 3.466528 0.764679 9 7 0 8.696013 0.782069 -1.730442 10 6 0 -1.506523 -0.179907 -0.117321 11 6 0 -0.867713 -1.538433 0.290352 12 6 0 -1.386794 0.833848 1.046042 13 6 0 -2.976338 -0.397638 -0.489749 14 6 0 -0.783186 -2.491329 -0.904660 15 6 0 0.498404 -1.350266 0.899360 16 6 0 -3.934559 -0.763538 0.453690 17 6 0 -3.420671 -0.238476 -1.802994 18 6 0 2.668658 -0.933051 1.066943 19 6 0 -5.270122 -0.967434 0.153968 20 6 0 -4.752577 -0.434106 -2.157529 21 6 0 -3.305254 2.438817 1.412633 22 6 0 2.415556 -1.174329 2.389869 23 6 0 -5.652258 -0.795304 -1.167868 24 6 0 3.973396 -0.574188 0.479872 25 6 0 -2.992458 3.607956 -0.292989 26 6 0 5.157655 -0.666712 1.223309 27 6 0 4.033513 -0.131341 -0.847756 28 6 0 6.374798 -0.316744 0.660786 29 6 0 5.246246 0.219633 -1.421592 30 6 0 6.420268 0.128635 -0.665913 31 6 0 7.680867 0.490579 -1.255543 32 1 0 -1.519941 -1.970042 1.056770 33 1 0 -0.342300 1.143739 1.130158 34 1 0 -1.717413 0.407352 1.992957 35 1 0 -0.124244 -2.073199 -1.666307 36 1 0 -1.773024 -2.650722 -1.338304 37 1 0 -0.383655 -3.455797 -0.584217 38 1 0 -1.025747 1.241037 -1.342344 39 1 0 -2.695435 0.037625 -2.559353 40 1 0 -5.980281 -1.247150 0.921835 41 1 0 -5.094464 -0.311560 -3.178029 42 1 0 -3.673180 1.985847 2.322801 43 1 0 3.094760 -1.143894 3.228896 44 1 0 -3.114143 4.364719 -1.054547 45 1 0 5.135044 -1.025929 2.246360 46 1 0 3.116488 -0.064054 -1.421015 47 1 0 7.289155 -0.391530 1.238399 48 1 0 5.289819 0.564540 -2.448548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444230 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531815 4.239663 6.295431 0.000000 5 N 4.975194 3.363723 6.045656 2.987598 0.000000 6 N 2.561260 5.340935 8.682135 3.078205 4.876027 7 N 5.885896 4.488173 6.301955 2.864409 1.349036 8 N 7.044505 4.504898 5.881154 4.817655 2.186460 9 N 9.345423 12.847082 15.736798 9.505191 11.251551 10 C 3.802661 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569633 2.875826 6.369683 2.406257 1.450836 13 C 4.989725 2.363710 4.129305 2.416636 2.826882 14 C 3.953372 4.140468 6.364306 2.815250 5.007902 15 C 1.744671 4.161977 7.820406 2.981614 4.308587 16 C 5.224518 1.351514 3.585325 3.725909 3.281898 17 C 6.219252 3.611988 3.610803 2.754416 3.634101 18 C 2.535089 6.260168 9.942393 4.323923 5.695561 19 C 6.535734 2.337101 2.342641 4.862627 4.317273 20 C 7.373152 4.107494 2.352134 4.144111 4.593589 21 C 5.819596 3.386846 5.775914 4.225308 1.341499 22 C 1.715363 6.011076 10.129105 5.047501 5.832017 23 C 7.479775 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641357 11.096620 5.128659 6.699703 25 C 7.008962 4.998152 6.173889 4.080067 2.086701 26 C 4.698799 8.731882 12.401521 6.498348 7.842386 27 C 4.972760 8.057004 11.024733 4.851492 6.790742 28 C 6.074041 10.006856 13.503218 7.428259 8.886867 29 C 6.290229 9.421840 12.245221 6.033799 7.970965 30 C 6.756128 10.315372 13.431255 7.227593 8.942924 31 C 8.189863 11.714269 14.696396 8.466604 10.204681 32 H 2.789595 2.388894 6.068036 3.304290 4.042031 33 H 3.266892 3.868571 7.410848 2.536358 2.078908 34 H 3.216446 2.282514 6.429529 3.350099 2.061162 35 H 4.400097 4.970327 6.903391 2.508308 5.191469 36 H 4.818928 3.955226 5.429824 3.119894 5.134188 37 H 3.892175 4.677706 7.063564 3.836412 5.915738 38 H 5.159665 4.537291 6.320800 0.973346 2.547338 39 H 6.418627 4.489401 4.494742 2.348036 3.910100 40 H 6.953090 2.580265 2.608275 5.832339 4.986286 41 H 8.325534 5.190410 2.590189 4.773601 5.424360 42 H 5.676784 2.968605 5.834061 4.872652 2.128624 43 H 2.451554 6.817868 11.089243 6.079593 6.629744 44 H 7.964976 5.997292 6.592020 4.683327 3.127458 45 H 4.424566 8.705439 12.639158 6.988544 8.072459 46 H 4.904314 7.432771 10.098182 3.922666 6.118339 47 H 6.775134 10.868893 14.499790 8.468421 9.800122 48 H 7.116329 9.899362 12.364258 6.201334 8.286104 6 7 8 9 10 6 N 0.000000 7 N 5.224810 0.000000 8 N 7.049310 2.253827 0.000000 9 N 7.614702 10.958425 13.049588 0.000000 10 C 3.212562 2.969936 4.411952 10.373972 0.000000 11 C 2.488154 4.469119 5.834383 10.046551 1.555593 12 C 3.590209 2.427638 3.601581 10.458229 1.547724 13 C 4.647533 3.294179 4.151060 11.797237 1.531818 14 C 2.992290 5.402928 6.896072 10.062418 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514490 4.082364 4.242812 12.910875 2.561648 17 C 5.450075 3.619746 4.526170 12.159803 2.551252 18 C 1.380626 6.098150 7.852314 6.862653 4.404752 19 C 6.839938 4.972635 4.702305 14.200869 3.854669 20 C 6.787327 4.588566 4.960689 13.510221 3.842387 21 C 6.100802 2.198877 1.322750 12.516155 3.526175 22 C 2.315741 6.492990 7.947655 7.761997 4.759997 23 C 7.360902 5.158281 5.022407 14.445673 4.320819 24 C 2.460518 6.874321 8.790666 5.387767 5.526446 25 C 6.532117 1.322008 1.355502 12.110833 4.072686 26 C 3.739737 8.072512 9.901636 4.831520 6.815096 27 C 2.841781 6.697665 8.795089 4.832428 5.588192 28 C 4.877890 8.964669 10.882476 3.509046 7.920821 29 C 4.226072 7.744838 9.882838 3.508934 6.889168 30 C 5.070861 8.817227 10.873012 2.595999 7.951740 31 C 6.474840 9.976651 12.058182 1.158023 9.281876 32 H 3.328665 4.933888 5.913576 10.941132 2.140853 33 H 3.033938 2.720941 4.204938 9.487093 2.159551 34 H 3.995562 3.302476 3.914499 11.065422 2.200596 35 H 2.751197 5.336751 7.093568 9.271116 2.809734 36 H 4.032201 5.491673 6.787317 11.024453 2.768889 37 H 3.215354 6.409062 7.848826 10.085322 3.494321 38 H 3.797854 2.055207 4.152947 9.740323 1.936726 39 H 5.212498 3.577064 4.908165 11.445801 2.724766 40 H 7.582951 5.776266 5.184037 15.051442 4.715227 41 H 7.523453 5.203284 5.605527 13.909305 4.717900 42 H 6.400230 3.226300 2.155050 13.071908 3.916515 43 H 3.358605 7.323517 8.675130 7.725180 5.770463 44 H 7.265465 2.101903 2.150913 12.360097 4.910852 45 H 4.092387 8.463898 10.135091 5.635984 7.100222 46 H 2.469275 5.932101 8.091546 5.651793 4.804713 47 H 5.842718 9.921790 11.777439 3.488639 8.902063 48 H 4.861384 7.892966 10.093932 3.487858 7.223509 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842074 4.493778 17 C 3.548180 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423693 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855466 5.829071 20 C 4.722694 4.816542 2.436770 4.643050 6.144650 21 C 4.797879 2.528004 3.431140 6.003084 5.393368 22 C 3.914127 4.505165 6.161815 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162716 6.512454 24 C 4.939840 5.570884 7.019269 5.312008 3.585224 25 C 5.598228 3.473735 4.010456 6.515850 6.179950 26 C 6.159169 6.716615 8.316779 6.568948 4.720255 27 C 5.224674 5.822181 7.024038 5.364082 4.127371 28 C 7.354163 7.855864 9.421998 7.643048 5.971356 29 C 6.588023 7.103780 8.298207 6.631032 5.513021 30 C 7.537123 8.023611 9.412981 7.668831 6.301246 31 C 8.921037 9.361496 10.721539 8.980817 7.721404 32 H 1.095026 2.807070 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032329 35 H 2.160379 4.171546 3.510874 1.090479 2.737329 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750083 39 H 3.734347 3.917319 2.133453 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647464 6.479544 41 H 5.603598 5.735987 3.423553 5.339168 6.998870 42 H 4.941866 2.860904 3.751936 6.230062 5.527924 43 H 4.948928 5.362895 7.158453 5.825833 3.494337 44 H 6.457741 4.456822 4.797711 7.243012 7.037706 45 H 6.334171 6.887228 8.583448 6.863073 4.839219 46 H 4.580003 5.212691 6.172606 4.622309 3.727311 47 H 8.291482 8.764169 10.409942 8.611885 6.866471 48 H 7.059694 7.540680 8.549388 6.971608 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401570 4.185867 6.868524 4.128860 4.805672 22 C 6.651428 7.246893 1.368359 8.006978 8.521085 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910265 7.745734 1.475051 9.257617 9.116914 25 C 4.533767 4.154338 7.383658 5.130469 4.786731 26 C 9.125242 9.106567 2.508085 10.486775 10.473628 27 C 8.098371 7.515904 2.484279 9.394686 8.888338 28 C 10.321113 10.100869 3.778925 11.674093 11.479337 29 C 9.421809 8.687392 3.763701 10.699790 10.047161 30 C 10.453322 9.913213 4.266679 11.770250 11.286012 31 C 11.807303 11.138912 5.704638 13.108800 12.500366 32 H 2.765816 3.845692 4.315068 3.985491 4.810484 33 H 4.123062 4.471048 3.658268 5.449168 5.722677 34 H 2.942119 4.210395 4.678868 4.230089 5.210260 35 H 4.552813 3.775092 4.070736 5.569218 4.934511 36 H 3.383037 2.957973 5.335180 4.158128 3.802927 37 H 4.575416 4.589121 4.290361 5.533031 5.540163 38 H 3.962985 2.852511 4.917312 5.013084 4.166521 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334818 4.693992 7.093381 3.996990 5.205250 43 H 7.566887 8.281941 2.213608 8.913898 9.544531 44 H 5.408038 4.673707 8.124523 5.877125 5.189389 45 H 9.248796 9.498296 2.735455 10.613624 10.840183 46 H 7.329466 6.550632 2.673134 8.580903 7.912116 47 H 11.257261 11.134356 4.655281 12.619157 12.511494 48 H 9.760939 8.771215 4.633783 10.983278 10.096123 21 22 23 24 25 21 C 0.000000 22 C 6.836482 0.000000 23 C 4.756779 8.825574 0.000000 24 C 7.932653 2.536754 9.768170 0.000000 25 C 2.091380 7.701596 5.218107 8.161542 0.000000 26 C 9.016706 3.022854 11.071968 1.401331 9.327180 27 C 8.097690 3.766673 9.713778 1.400830 7.978370 28 C 10.092661 4.404631 12.174690 2.421930 10.200905 29 C 9.278241 4.948047 10.948600 2.421955 8.979461 30 C 10.209950 5.203195 12.118230 2.791768 10.042119 31 C 11.472125 6.616981 13.395275 4.229744 11.160843 32 H 4.769908 4.230655 4.837878 5.697189 5.924881 33 H 3.245939 3.816553 6.102169 4.690349 3.888579 34 H 2.642890 4.443049 5.188468 5.969770 4.134629 35 H 6.321154 4.869406 5.695647 4.862486 6.510621 36 H 5.984880 5.798553 4.303496 6.374880 6.461482 37 H 6.875291 4.678233 5.931024 5.331027 7.535733 38 H 3.771038 5.621919 5.057838 5.622005 3.251369 39 H 4.681269 7.217053 3.372359 7.354217 4.239327 40 H 4.580721 8.523526 2.163012 9.986184 5.828802 41 H 5.642696 9.388623 2.141469 9.781374 5.301367 42 H 1.081183 6.860314 4.882245 8.271655 3.152297 43 H 7.556111 1.079913 9.796089 2.941717 8.487519 44 H 3.135697 8.551176 5.751583 8.773851 1.080495 45 H 9.161780 2.727313 11.317068 2.161938 9.694198 46 H 7.452026 4.030738 8.802824 2.146602 7.216324 47 H 10.967349 5.068592 13.169409 3.406316 11.137891 48 H 9.607128 5.890274 11.100377 3.406658 9.083223 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805636 6.152145 8.075711 7.531151 8.391603 33 H 5.791020 4.968472 6.890046 6.212668 7.070264 34 H 7.000895 6.436847 8.233036 7.758024 8.565578 35 H 6.182762 4.661307 7.123065 5.844581 6.977069 36 H 7.650652 6.348527 8.708090 7.583932 8.677959 37 H 6.461600 5.534694 7.555156 6.775380 7.690787 38 H 6.961073 5.265373 7.823509 6.355112 7.558977 39 H 8.745035 6.945275 9.631407 8.024831 9.310716 40 H 11.157123 10.229983 12.392812 11.561920 12.577255 41 H 11.162609 9.422453 12.094648 10.502262 11.793792 42 H 9.285935 8.598141 10.441555 9.833419 10.689215 43 H 2.916439 4.304139 4.247119 5.302371 5.277109 44 H 9.946184 8.446675 10.719071 9.338767 10.440328 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395796 3.329843 0.000000 34 H 9.944211 2.562702 1.782590 0.000000 35 H 8.225657 3.061660 4.268074 4.699099 0.000000 36 H 9.962463 2.502750 4.747443 4.522411 1.777525 37 H 9.003393 2.488263 4.908821 4.831631 1.774765 38 H 8.739328 4.038688 2.567067 3.506803 3.449902 39 H 10.467699 4.299867 4.513671 4.670841 3.444435 40 H 13.942296 4.520554 6.127526 4.696458 6.455541 41 H 12.944050 5.784574 6.577342 6.217749 5.485596 42 H 11.998114 4.678496 3.636798 2.534850 6.706995 43 H 6.619220 5.166828 4.631560 5.204894 5.931999 44 H 11.470903 6.865008 4.778155 5.186414 7.124643 45 H 4.587410 6.826075 5.996221 7.005332 6.638212 46 H 4.600929 5.591840 4.464355 5.936668 3.820887 47 H 2.674192 8.951249 7.785106 9.073359 8.137802 48 H 2.673171 8.067477 6.698013 8.297770 6.073026 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962856 4.800760 0.000000 39 H 3.093381 4.631359 2.391060 0.000000 40 H 4.977876 6.202300 5.988738 4.955757 0.000000 41 H 4.459621 6.229430 4.725966 2.502005 4.297544 42 H 6.205808 6.991653 4.582240 5.346680 4.211614 43 H 6.842892 5.655449 6.600206 8.272011 9.364270 44 H 7.148113 8.296822 3.768503 4.600381 6.604082 45 H 7.950546 6.661267 7.481530 9.248915 11.196149 46 H 5.532180 4.945216 4.343681 5.923225 9.467833 47 H 9.688470 8.460715 8.857941 10.691077 13.300761 48 H 7.839280 7.199108 6.447303 8.003386 11.901968 41 42 43 44 45 41 H 0.000000 42 H 6.128398 0.000000 43 H 10.430957 7.511411 0.000000 44 H 5.504401 4.168697 9.340406 0.000000 45 H 11.600739 9.309213 2.267609 10.392506 0.000000 46 H 8.400481 8.019840 4.773699 7.653045 4.295278 47 H 13.147823 11.269456 4.703306 11.666539 2.461431 48 H 10.446675 10.252864 6.322215 9.327979 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556632614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2630 2173. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000688 -0.000003141 -0.000001911 2 9 0.000000477 -0.000002420 -0.000000166 3 9 -0.000000255 0.000001282 0.000000514 4 8 -0.000000339 0.000001392 0.000000673 5 7 -0.000000068 -0.000001073 0.000003084 6 7 0.000000111 -0.000000219 -0.000001527 7 7 -0.000000324 0.000000154 0.000003818 8 7 -0.000000054 -0.000001252 0.000005325 9 7 -0.000000513 0.000002735 -0.000000922 10 6 0.000000053 -0.000000004 0.000000243 11 6 0.000000154 -0.000000429 -0.000001579 12 6 0.000000161 -0.000001449 0.000001436 13 6 -0.000000052 0.000000364 0.000000349 14 6 -0.000000021 0.000001023 -0.000002777 15 6 0.000000378 -0.000001077 -0.000001719 16 6 0.000000167 -0.000000871 0.000000084 17 6 -0.000000433 0.000001938 0.000000561 18 6 0.000000298 -0.000001111 -0.000001713 19 6 0.000000036 -0.000000610 0.000000083 20 6 -0.000000459 0.000002260 0.000000691 21 6 0.000000151 -0.000002011 0.000003895 22 6 0.000000649 -0.000002786 -0.000001863 23 6 -0.000000206 0.000000968 0.000000488 24 6 0.000000205 -0.000000302 -0.000001496 25 6 -0.000000293 0.000000112 0.000005235 26 6 0.000000252 -0.000001177 -0.000001917 27 6 -0.000000232 0.000001327 -0.000000919 28 6 0.000000164 -0.000000415 -0.000001632 29 6 -0.000000464 0.000002157 -0.000000912 30 6 -0.000000245 0.000001262 -0.000001177 31 6 -0.000000071 0.000002177 -0.000001208 32 1 0.000000389 -0.000001438 -0.000001956 33 1 0.000000173 -0.000001424 0.000001586 34 1 0.000000430 -0.000002598 0.000000999 35 1 -0.000000235 0.000002009 -0.000002397 36 1 -0.000000112 0.000001479 -0.000002726 37 1 0.000000129 0.000000665 -0.000004033 38 1 -0.000000401 0.000001546 0.000001877 39 1 -0.000000597 0.000002900 0.000000778 40 1 0.000000319 -0.000001600 -0.000000033 41 1 -0.000000714 0.000003481 0.000000910 42 1 0.000000409 -0.000003114 0.000003376 43 1 0.000000839 -0.000003734 -0.000002010 44 1 -0.000000574 0.000001048 0.000006162 45 1 0.000000600 -0.000002398 -0.000002378 46 1 -0.000000327 0.000001971 -0.000000688 47 1 0.000000353 -0.000001001 -0.000002072 48 1 -0.000000597 0.000003404 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000043 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= -6.37D-12 DEPred=-2.04D-12 R= 3.12D+00 Trust test= 3.12D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00251 0.00378 0.00516 0.00570 Eigenvalues --- 0.00873 0.00971 0.01293 0.01484 0.01504 Eigenvalues --- 0.01600 0.01835 0.01942 0.02092 0.02109 Eigenvalues --- 0.02149 0.02155 0.02187 0.02192 0.02196 Eigenvalues --- 0.02204 0.02209 0.02217 0.02239 0.02244 Eigenvalues --- 0.02272 0.02281 0.02283 0.02313 0.02475 Eigenvalues --- 0.02506 0.02582 0.02812 0.02864 0.04066 Eigenvalues --- 0.04880 0.05117 0.05364 0.05638 0.05688 Eigenvalues --- 0.05724 0.05847 0.06668 0.06966 0.07049 Eigenvalues --- 0.07832 0.08456 0.08703 0.09233 0.12403 Eigenvalues --- 0.14133 0.14891 0.15471 0.15961 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16031 0.16041 0.16099 0.16272 0.17301 Eigenvalues --- 0.17663 0.19738 0.20530 0.20652 0.22104 Eigenvalues --- 0.22460 0.22754 0.23184 0.23800 0.24098 Eigenvalues --- 0.24248 0.24566 0.24910 0.24994 0.25045 Eigenvalues --- 0.25412 0.25951 0.26047 0.27040 0.27792 Eigenvalues --- 0.28296 0.28985 0.29843 0.31070 0.31592 Eigenvalues --- 0.32597 0.33765 0.34035 0.34127 0.34557 Eigenvalues --- 0.34570 0.34637 0.34889 0.34995 0.35168 Eigenvalues --- 0.35474 0.35498 0.35539 0.35622 0.35665 Eigenvalues --- 0.35689 0.35747 0.35914 0.36160 0.36411 Eigenvalues --- 0.37397 0.40067 0.40931 0.42040 0.42522 Eigenvalues --- 0.42908 0.43381 0.44283 0.46066 0.46091 Eigenvalues --- 0.46571 0.46811 0.47347 0.47503 0.47671 Eigenvalues --- 0.48064 0.49245 0.49617 0.50295 0.52347 Eigenvalues --- 0.52886 0.53239 0.55045 0.56576 0.60470 Eigenvalues --- 0.63550 0.66010 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.60192640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53269904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -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 0.000317 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.660227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551656 2.612949 2 9 0 -3.555098 -0.922772 1.741039 3 9 0 -6.939261 -0.986356 -1.489664 4 8 0 -0.783663 0.305870 -1.222796 5 7 0 -2.202648 2.004563 0.783859 6 7 0 1.568929 -1.037418 0.238793 7 7 0 -1.993795 2.742328 -0.326088 8 7 0 -3.828340 3.466537 0.764648 9 7 0 8.696007 0.782097 -1.730425 10 6 0 -1.506522 -0.179914 -0.117328 11 6 0 -0.867715 -1.538438 0.290356 12 6 0 -1.386784 0.833854 1.046025 13 6 0 -2.976340 -0.397644 -0.489746 14 6 0 -0.783188 -2.491341 -0.904650 15 6 0 0.498402 -1.350268 0.899364 16 6 0 -3.934559 -0.763528 0.453701 17 6 0 -3.420677 -0.238499 -1.802992 18 6 0 2.668655 -0.933054 1.066946 19 6 0 -5.270123 -0.967424 0.153987 20 6 0 -4.752586 -0.434129 -2.157519 21 6 0 -3.305237 2.438832 1.412610 22 6 0 2.415554 -1.174330 2.389872 23 6 0 -5.652263 -0.795311 -1.167850 24 6 0 3.973392 -0.574186 0.479877 25 6 0 -2.992450 3.607950 -0.293028 26 6 0 5.157661 -0.666793 1.223288 27 6 0 4.033499 -0.131252 -0.847722 28 6 0 6.374805 -0.316818 0.660769 29 6 0 5.246230 0.219731 -1.421554 30 6 0 6.420263 0.128652 -0.665901 31 6 0 7.680861 0.490602 -1.255528 32 1 0 -1.519944 -1.970040 1.056775 33 1 0 -0.342288 1.143742 1.130129 34 1 0 -1.717397 0.407369 1.992947 35 1 0 -0.124243 -2.073218 -1.666299 36 1 0 -1.773025 -2.650735 -1.338295 37 1 0 -0.383659 -3.455808 -0.584200 38 1 0 -1.025749 1.241016 -1.342368 39 1 0 -2.695443 0.037589 -2.559358 40 1 0 -5.980280 -1.247128 0.921860 41 1 0 -5.094475 -0.311597 -3.178019 42 1 0 -3.673156 1.985874 2.322787 43 1 0 3.094759 -1.143890 3.228899 44 1 0 -3.114138 4.364704 -1.054594 45 1 0 5.135058 -1.026085 2.246313 46 1 0 3.116465 -0.063902 -1.420961 47 1 0 7.289170 -0.391668 1.238360 48 1 0 5.289796 0.564708 -2.448488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739886 4.679107 0.000000 4 O 4.531823 4.239662 6.295431 0.000000 5 N 4.975200 3.363719 6.045660 2.987598 0.000000 6 N 2.561260 5.340931 8.682135 3.078206 4.876017 7 N 5.885906 4.488167 6.301954 2.864408 1.349036 8 N 7.044510 4.504890 5.881156 4.817655 2.186460 9 N 9.345420 12.847071 15.736804 9.505190 11.251522 10 C 3.802665 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115374 6.351137 2.387083 3.818174 12 C 3.569639 2.875825 6.369685 2.406256 1.450836 13 C 4.989724 2.363710 4.129305 2.416635 2.826883 14 C 3.953369 4.140480 6.364312 2.815246 5.007903 15 C 1.744671 4.161974 7.820403 2.981618 4.308585 16 C 5.224515 1.351514 3.585325 3.725909 3.281897 17 C 6.219251 3.611988 3.610803 2.754416 3.634105 18 C 2.535089 6.260161 9.942391 4.323928 5.695553 19 C 6.535728 2.337101 2.342641 4.862626 4.317273 20 C 7.373149 4.107494 2.352134 4.144110 4.593594 21 C 5.819599 3.386839 5.775918 4.225308 1.341499 22 C 1.715363 6.011069 10.129101 5.047510 5.832018 23 C 7.479771 3.588312 1.340308 4.991882 4.852660 24 C 3.981169 7.641349 11.096620 5.128662 6.699689 25 C 7.008971 4.998144 6.173889 4.080067 2.086701 26 C 4.698799 8.731882 12.401522 6.498364 7.842410 27 C 4.972756 8.056984 11.024733 4.851474 6.790677 28 C 6.074041 10.006855 13.503221 7.428272 8.886881 29 C 6.290226 9.421820 12.245223 6.033783 7.970901 30 C 6.756125 10.315361 13.431258 7.227592 8.942899 31 C 8.189861 11.714257 14.696401 8.466603 10.204653 32 H 2.789595 2.388899 6.068029 3.304289 4.042034 33 H 3.266906 3.868571 7.410849 2.536355 2.078907 34 H 3.216446 2.282516 6.429534 3.350099 2.061162 35 H 4.400094 4.970337 6.903401 2.508304 5.191468 36 H 4.818926 3.955242 5.429831 3.119886 5.134191 37 H 3.892169 4.677717 7.063567 3.836408 5.915738 38 H 5.159675 4.537289 6.320800 0.973346 2.547339 39 H 6.418629 4.489401 4.494741 2.348036 3.910107 40 H 6.953084 2.580265 2.608274 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424366 42 H 5.676782 2.968601 5.834070 4.872652 2.128624 43 H 2.451555 6.817860 11.089238 6.079601 6.629743 44 H 7.964986 5.997284 6.592018 4.683326 3.127458 45 H 4.424567 8.705446 12.639156 6.988568 8.072517 46 H 4.904309 7.432743 10.098181 3.922627 6.118231 47 H 6.775136 10.868897 14.499794 8.468441 9.800159 48 H 7.116325 9.899337 12.364262 6.201308 8.286010 6 7 8 9 10 6 N 0.000000 7 N 5.224803 0.000000 8 N 7.049301 2.253827 0.000000 9 N 7.614703 10.958400 13.049555 0.000000 10 C 3.212559 2.969935 4.411952 10.373965 0.000000 11 C 2.488154 4.469118 5.834383 10.046553 1.555593 12 C 3.590198 2.427638 3.601581 10.458204 1.547725 13 C 4.647532 3.294177 4.151060 11.797236 1.531818 14 C 2.992291 5.402925 6.896073 10.062427 2.546721 15 C 1.296247 4.945919 6.476144 8.869245 2.534386 16 C 5.514488 4.082360 4.242808 12.910870 2.561648 17 C 5.450076 3.619747 4.526174 12.159808 2.551252 18 C 1.380626 6.098148 7.852307 6.862653 4.404751 19 C 6.839936 4.972631 4.702303 14.200867 3.854669 20 C 6.787327 4.588567 4.960693 13.510228 3.842386 21 C 6.100791 2.198877 1.322750 12.516122 3.526176 22 C 2.315742 6.492997 7.947654 7.761994 4.760000 23 C 7.360902 5.158280 5.022409 14.445677 4.320819 24 C 2.460518 6.874312 8.790652 5.387767 5.526443 25 C 6.532110 1.322008 1.355502 12.110805 4.072685 26 C 3.739732 8.072546 9.901666 4.831521 6.815104 27 C 2.841788 6.697599 8.795017 4.832428 5.588173 28 C 4.877886 8.964693 10.882496 3.509046 7.920827 29 C 4.226077 7.744773 9.882765 3.508934 6.889150 30 C 5.070861 8.817207 10.872985 2.596000 7.951734 31 C 6.474841 9.976628 12.058151 1.158023 9.281870 32 H 3.328666 4.933889 5.913577 10.941134 2.140853 33 H 3.033923 2.720941 4.204939 9.487061 2.159550 34 H 3.995548 3.302476 3.914499 11.065392 2.200597 35 H 2.751197 5.336747 7.093568 9.271124 2.809734 36 H 4.032202 5.491670 6.787319 11.024461 2.768888 37 H 3.215358 6.409060 7.848826 10.085337 3.494320 38 H 3.797853 2.055207 4.152947 9.740315 1.936726 39 H 5.212500 3.577069 4.908171 11.445810 2.724766 40 H 7.582949 5.776262 5.184033 15.051438 4.715227 41 H 7.523455 5.203287 5.605534 13.909317 4.717900 42 H 6.400217 3.226300 2.155050 13.071871 3.916516 43 H 3.358605 7.323524 8.675129 7.725173 5.770465 44 H 7.265459 2.101903 2.150914 12.360071 4.910850 45 H 4.092376 8.463966 10.135160 5.635985 7.100239 46 H 2.469288 5.931984 8.091427 5.651794 4.804678 47 H 5.842713 9.921838 11.777486 3.488638 8.902075 48 H 4.861392 7.892864 10.093822 3.487858 7.223483 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060332 0.000000 15 C 1.507505 2.888914 3.861470 2.489776 0.000000 16 C 3.167444 3.064904 1.393609 3.842082 4.493775 17 C 3.548178 3.661087 1.395485 3.583109 4.888552 18 C 3.670898 4.423685 5.880130 4.269739 2.216338 19 C 4.441380 4.372717 2.449588 4.855474 5.829068 20 C 4.722691 4.816544 2.436770 4.643051 6.144649 21 C 4.797880 2.528004 3.431141 6.003086 5.393363 22 C 3.914128 4.505164 6.161815 4.777064 2.434757 23 C 5.056729 5.074420 2.789001 5.162721 6.512452 24 C 4.939840 5.570869 7.019268 5.312010 3.585224 25 C 5.598227 3.473735 4.010454 6.515848 6.179949 26 C 6.159163 6.716630 8.316785 6.568926 4.720251 27 C 5.224681 5.822127 7.024027 5.364115 4.127375 28 C 7.354159 7.855872 9.422002 7.643033 5.971353 29 C 6.588029 7.103729 8.298198 6.631062 5.513024 30 C 7.537124 8.023589 9.412979 7.668837 6.301246 31 C 8.921038 9.361472 10.721537 8.980825 7.721405 32 H 1.095026 2.807075 2.642962 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189099 2.641988 34 H 2.721569 1.089888 2.897714 4.203729 3.032321 35 H 2.160379 4.171543 3.510881 1.090479 2.737328 36 H 2.170091 4.239873 2.691547 1.092352 3.443503 37 H 2.162282 4.697349 4.010397 1.092020 2.722552 38 H 3.227403 2.449601 2.686443 3.765757 3.750087 39 H 3.734344 3.917322 2.133453 3.576348 4.908110 40 H 5.159649 5.044414 3.426063 5.647475 6.479542 41 H 5.603595 5.735990 3.423553 5.339166 6.998869 42 H 4.941867 2.860904 3.751940 6.230066 5.527917 43 H 4.948929 5.362894 7.158453 5.825832 3.494337 44 H 6.457740 4.456821 4.797708 7.243009 7.037706 45 H 6.334157 6.887269 8.583457 6.863030 4.839209 46 H 4.580017 5.212603 6.172586 4.622373 3.727318 47 H 8.291475 8.764193 10.409951 8.611857 6.866467 48 H 7.059704 7.540608 8.549374 6.971657 6.150829 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767490 0.000000 19 C 1.383884 2.789543 7.991175 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401568 4.185872 6.868514 4.128860 4.805678 22 C 6.651425 7.246895 1.368359 8.006973 8.521085 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910261 7.745737 1.475051 9.257614 9.116916 25 C 4.533762 4.154340 7.383655 5.130464 4.786733 26 C 9.125245 9.106575 2.508085 10.486776 10.473633 27 C 8.098359 7.515902 2.484278 9.394678 8.888339 28 C 10.321114 10.100877 3.778925 11.674094 11.479343 29 C 9.421798 8.687391 3.763701 10.699783 10.047164 30 C 10.453316 9.913217 4.266678 11.770247 11.286017 31 C 11.807298 11.138917 5.704638 13.108798 12.500373 32 H 2.765815 3.845685 4.315068 3.985487 4.810476 33 H 4.123063 4.471048 3.658258 5.449168 5.722677 34 H 2.942123 4.210399 4.678853 4.230094 5.210265 35 H 4.552822 3.775097 4.070735 5.569228 4.934518 36 H 3.383050 2.957970 5.335179 4.158141 3.802927 37 H 4.575423 4.589119 4.290361 5.533038 5.540162 38 H 3.962983 2.852511 4.917316 5.013083 4.166521 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153606 3.872172 8.655852 1.082675 3.413323 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334820 4.693999 7.093366 3.996994 5.205259 43 H 7.566882 8.281942 2.213607 8.913892 9.544531 44 H 5.408032 4.673708 8.124523 5.877120 5.189389 45 H 9.248802 9.498303 2.735453 10.613626 10.840186 46 H 7.329446 6.550623 2.673133 8.580890 7.912114 47 H 11.257267 11.134366 4.655281 12.619160 12.511502 48 H 9.760923 8.771211 4.633783 10.983269 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836478 0.000000 23 C 4.756783 8.825572 0.000000 24 C 7.932636 2.536752 9.768170 0.000000 25 C 2.091380 7.701601 5.218106 8.161532 0.000000 26 C 9.016729 3.022857 11.071970 1.401331 9.327216 27 C 8.097621 3.766666 9.713776 1.400830 7.978300 28 C 10.092675 4.404633 12.174694 2.421929 10.200931 29 C 9.278173 4.948041 10.948600 2.421955 8.979391 30 C 10.209921 5.203192 12.118232 2.791767 10.042097 31 C 11.472093 6.616978 13.395278 4.229744 11.160817 32 H 4.769911 4.230656 4.837872 5.697189 5.924881 33 H 3.245939 3.816557 6.102170 4.690331 3.888580 34 H 2.642891 4.443040 5.188473 5.969749 4.134629 35 H 6.321155 4.869403 5.695657 4.862487 6.510619 36 H 5.984885 5.798551 4.303503 6.374882 6.461480 37 H 6.875293 4.678230 5.931027 5.331032 7.535732 38 H 3.771038 5.621928 5.057838 5.622006 3.251369 39 H 4.681276 7.217057 3.372359 7.354222 4.239333 40 H 4.580720 8.523520 2.163012 9.986180 5.828796 41 H 5.642704 9.388624 2.141469 9.781380 5.301371 42 H 1.081183 6.860305 4.882254 8.271634 3.152297 43 H 7.556107 1.079913 9.796086 2.941713 8.487524 44 H 3.135697 8.551184 5.751580 8.773844 1.080495 45 H 9.161839 2.727322 11.317069 2.161938 9.694272 46 H 7.451917 4.030729 8.802819 2.146602 7.216202 47 H 10.967386 5.068597 13.169414 3.406316 11.137944 48 H 9.607029 5.890267 11.100376 3.406658 9.083112 26 27 28 29 30 26 C 0.000000 27 C 2.416533 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790871 1.386792 2.428505 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805630 6.152153 8.075706 7.531158 8.391604 33 H 5.791041 4.968401 6.890056 6.212602 7.070235 34 H 7.000902 6.436793 8.233035 7.757972 8.565551 35 H 6.182738 4.661342 7.123047 5.844613 6.977075 36 H 7.650631 6.348557 8.708074 7.583961 8.677965 37 H 6.461567 5.534745 7.555134 6.775427 7.690799 38 H 6.961098 5.265338 7.823529 6.355078 7.558972 39 H 8.745045 6.945276 9.631418 8.024833 9.310723 40 H 11.157123 10.229974 12.392811 11.561912 12.577250 41 H 11.162615 9.422458 12.094656 10.502270 11.793801 42 H 9.285950 8.598074 10.441562 9.833352 10.689183 43 H 2.916447 4.304127 4.247121 5.302359 5.277102 44 H 9.946224 8.446604 10.719102 9.338695 10.440308 45 H 1.084519 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874835 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395765 3.329850 0.000000 34 H 9.944183 2.562710 1.782589 0.000000 35 H 8.225664 3.061660 4.268065 4.699098 0.000000 36 H 9.962470 2.502750 4.747440 4.522418 1.777525 37 H 9.003406 2.488262 4.908818 4.831633 1.774765 38 H 8.739321 4.038688 2.567065 3.506803 3.449897 39 H 10.467707 4.299860 4.513671 4.670845 3.444435 40 H 13.942292 4.520553 6.127528 4.696463 6.455553 41 H 12.944061 5.784565 6.577343 6.217754 5.485601 42 H 11.998078 4.678500 3.636798 2.534851 6.706997 43 H 6.619213 5.166830 4.631564 5.204885 5.931996 44 H 11.470879 6.865007 4.778155 5.186414 7.124640 45 H 4.587411 6.826061 5.996276 7.005363 6.638167 46 H 4.600930 5.591854 4.464240 5.936588 3.820959 47 H 2.674191 8.951242 7.785137 9.073374 8.137773 48 H 2.673171 8.067489 6.697921 8.297701 6.073079 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962849 4.800756 0.000000 39 H 3.093370 4.631352 2.391062 0.000000 40 H 4.977892 6.202310 5.988737 4.955757 0.000000 41 H 4.459617 6.229427 4.725966 2.502005 4.297543 42 H 6.205817 6.991657 4.582241 5.346688 4.211617 43 H 6.842891 5.655447 6.600215 8.272016 9.364263 44 H 7.148109 8.296819 3.768502 4.600385 6.604075 45 H 7.950504 6.661201 7.481572 9.248925 11.196150 46 H 5.532238 4.945308 4.343608 5.923219 9.467819 47 H 9.688443 8.460673 8.857974 10.691091 13.300763 48 H 7.839326 7.199181 6.447247 8.003385 11.901958 41 42 43 44 45 41 H 0.000000 42 H 6.128408 0.000000 43 H 10.430957 7.511400 0.000000 44 H 5.504404 4.168697 9.340414 0.000000 45 H 11.600742 9.309263 2.267636 10.392585 0.000000 46 H 8.400485 8.019737 4.773682 7.652921 4.295278 47 H 13.147832 11.269485 4.703315 11.666599 2.461434 48 H 10.446684 10.252769 6.322200 9.327862 4.959407 46 47 48 46 H 0.000000 47 H 4.958920 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7561335664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2336 1762. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000640 -0.000003254 -0.000002080 2 9 0.000000522 -0.000002428 -0.000000205 3 9 -0.000000404 0.000001270 0.000000460 4 8 -0.000000251 0.000001470 0.000000529 5 7 -0.000000383 -0.000001205 0.000002928 6 7 -0.000000004 -0.000000243 -0.000001337 7 7 -0.000000168 0.000000291 0.000003900 8 7 -0.000000049 -0.000001308 0.000005285 9 7 -0.000000623 0.000002700 -0.000000865 10 6 0.000000028 0.000000017 0.000000315 11 6 0.000000202 -0.000000192 -0.000001477 12 6 0.000000366 -0.000001444 0.000001388 13 6 -0.000000232 0.000000307 0.000000291 14 6 -0.000000014 0.000000947 -0.000002747 15 6 0.000000459 -0.000001041 -0.000001789 16 6 0.000000347 -0.000000829 0.000000164 17 6 -0.000000408 0.000001911 0.000000579 18 6 0.000000395 -0.000001107 -0.000001594 19 6 -0.000000124 -0.000000604 -0.000000090 20 6 -0.000000503 0.000002238 0.000000593 21 6 0.000000369 -0.000001850 0.000003908 22 6 0.000000653 -0.000002746 -0.000001895 23 6 -0.000000007 0.000000985 0.000000672 24 6 0.000000140 -0.000000340 -0.000001507 25 6 -0.000000298 -0.000000050 0.000005265 26 6 0.000000397 -0.000001076 -0.000002008 27 6 -0.000000150 0.000001368 -0.000001062 28 6 0.000000004 -0.000000323 -0.000001807 29 6 -0.000000287 0.000002035 -0.000000750 30 6 -0.000000161 0.000001277 -0.000001220 31 6 -0.000000213 0.000002153 -0.000001173 32 1 0.000000350 -0.000001463 -0.000001848 33 1 0.000000186 -0.000001434 0.000001665 34 1 0.000000349 -0.000002643 0.000000987 35 1 -0.000000243 0.000002002 -0.000002391 36 1 -0.000000146 0.000001480 -0.000002750 37 1 0.000000108 0.000000647 -0.000004066 38 1 -0.000000426 0.000001580 0.000001880 39 1 -0.000000589 0.000002944 0.000000806 40 1 0.000000361 -0.000001611 0.000000022 41 1 -0.000000704 0.000003500 0.000000910 42 1 0.000000291 -0.000003175 0.000003365 43 1 0.000000855 -0.000003731 -0.000002008 44 1 -0.000000618 0.000001041 0.000006207 45 1 0.000000604 -0.000002379 -0.000002246 46 1 -0.000000306 0.000001924 -0.000000737 47 1 0.000000318 -0.000000972 -0.000002004 48 1 -0.000000633 0.000003359 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001695 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 0.000000062 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= 3.50D-11 DEPred=-2.66D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00261 0.00327 0.00469 0.00569 Eigenvalues --- 0.00863 0.00972 0.01304 0.01495 0.01506 Eigenvalues --- 0.01599 0.01834 0.01940 0.02091 0.02108 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02198 Eigenvalues --- 0.02203 0.02209 0.02217 0.02239 0.02252 Eigenvalues --- 0.02273 0.02282 0.02283 0.02313 0.02484 Eigenvalues --- 0.02506 0.02595 0.02815 0.02871 0.04068 Eigenvalues --- 0.04885 0.05129 0.05367 0.05638 0.05691 Eigenvalues --- 0.05724 0.05840 0.06683 0.07057 0.07150 Eigenvalues --- 0.07858 0.08461 0.08700 0.09235 0.12421 Eigenvalues --- 0.14249 0.14924 0.15372 0.15965 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16029 0.16042 0.16100 0.16271 0.17301 Eigenvalues --- 0.17717 0.19891 0.20483 0.20608 0.22104 Eigenvalues --- 0.22465 0.22752 0.23197 0.23799 0.24104 Eigenvalues --- 0.24264 0.24567 0.24905 0.24990 0.25024 Eigenvalues --- 0.25425 0.25957 0.26065 0.27057 0.27793 Eigenvalues --- 0.28345 0.29016 0.29839 0.31065 0.31612 Eigenvalues --- 0.32574 0.33775 0.34056 0.34128 0.34560 Eigenvalues --- 0.34570 0.34641 0.34902 0.34996 0.35196 Eigenvalues --- 0.35474 0.35498 0.35543 0.35630 0.35664 Eigenvalues --- 0.35691 0.35768 0.35916 0.36165 0.36416 Eigenvalues --- 0.37425 0.40039 0.40997 0.42042 0.42566 Eigenvalues --- 0.42944 0.43414 0.44319 0.46070 0.46230 Eigenvalues --- 0.46546 0.46838 0.47371 0.47517 0.47675 Eigenvalues --- 0.48075 0.49349 0.49638 0.50477 0.52327 Eigenvalues --- 0.52891 0.53278 0.55064 0.56579 0.60563 Eigenvalues --- 0.63568 0.66037 1.29981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.07477741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49607 0.50393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 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3.13854 D97 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 -0.00000 0.00000 -0.00000 -3.13342 D102 0.02124 -0.00000 -0.00000 -0.00000 -0.00000 0.02124 D103 0.00810 0.00000 -0.00000 0.00000 -0.00000 0.00809 D104 -3.12043 -0.00000 -0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 -0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D107 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12426 0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.791621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551660 2.612943 2 9 0 -3.555099 -0.922786 1.741033 3 9 0 -6.939261 -0.986352 -1.489672 4 8 0 -0.783664 0.305876 -1.222795 5 7 0 -2.202652 2.004558 0.783867 6 7 0 1.568929 -1.037420 0.238789 7 7 0 -1.993800 2.742327 -0.326077 8 7 0 -3.828331 3.466545 0.764675 9 7 0 8.696010 0.782090 -1.730427 10 6 0 -1.506523 -0.179914 -0.117329 11 6 0 -0.867715 -1.538439 0.290350 12 6 0 -1.386787 0.833848 1.046028 13 6 0 -2.976341 -0.397643 -0.489749 14 6 0 -0.783188 -2.491339 -0.904659 15 6 0 0.498402 -1.350270 0.899358 16 6 0 -3.934559 -0.763534 0.453695 17 6 0 -3.420678 -0.238490 -1.802994 18 6 0 2.668655 -0.933054 1.066943 19 6 0 -5.270123 -0.967429 0.153980 20 6 0 -4.752586 -0.434120 -2.157523 21 6 0 -3.305232 2.438834 1.412629 22 6 0 2.415552 -1.174332 2.389869 23 6 0 -5.652263 -0.795309 -1.167856 24 6 0 3.973392 -0.574187 0.479875 25 6 0 -2.992448 3.607957 -0.293006 26 6 0 5.157655 -0.666747 1.223301 27 6 0 4.033506 -0.131299 -0.847740 28 6 0 6.374799 -0.316773 0.660783 29 6 0 5.246238 0.219681 -1.421572 30 6 0 6.420264 0.128648 -0.665903 31 6 0 7.680863 0.490596 -1.255530 32 1 0 -1.519944 -1.970044 1.056768 33 1 0 -0.342292 1.143736 1.130138 34 1 0 -1.717404 0.407357 1.992947 35 1 0 -0.124244 -2.073212 -1.666307 36 1 0 -1.773026 -2.650731 -1.338304 37 1 0 -0.383660 -3.455806 -0.584213 38 1 0 -1.025750 1.241023 -1.342362 39 1 0 -2.695443 0.037604 -2.559358 40 1 0 -5.980280 -1.247139 0.921851 41 1 0 -5.094476 -0.311581 -3.178023 42 1 0 -3.673149 1.985875 2.322806 43 1 0 3.094755 -1.143894 3.228896 44 1 0 -3.114136 4.364715 -1.054568 45 1 0 5.135047 -1.025999 2.246341 46 1 0 3.116478 -0.063985 -1.420991 47 1 0 7.289159 -0.391588 1.238387 48 1 0 5.289809 0.564620 -2.448518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444222 0.000000 3 F 8.739886 4.679107 0.000000 4 O 4.531821 4.239663 6.295431 0.000000 5 N 4.975196 3.363722 6.045659 2.987598 0.000000 6 N 2.561260 5.340931 8.682136 3.078208 4.876019 7 N 5.885901 4.488168 6.301951 2.864407 1.349036 8 N 7.044503 4.504904 5.881178 4.817662 2.186460 9 N 9.345422 12.847073 15.736805 9.505192 11.251530 10 C 3.802663 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115372 6.351138 2.387084 3.818173 12 C 3.569635 2.875825 6.369683 2.406257 1.450836 13 C 4.989723 2.363710 4.129305 2.416636 2.826883 14 C 3.953370 4.140475 6.364311 2.815248 5.007903 15 C 1.744671 4.161974 7.820404 2.981618 4.308585 16 C 5.224513 1.351514 3.585325 3.725909 3.281898 17 C 6.219251 3.611988 3.610803 2.754416 3.634104 18 C 2.535089 6.260161 9.942392 4.323928 5.695553 19 C 6.535727 2.337101 2.342641 4.862627 4.317274 20 C 7.373149 4.107494 2.352134 4.144111 4.593593 21 C 5.819593 3.386853 5.775935 4.225313 1.341499 22 C 1.715363 6.011067 10.129101 5.047507 5.832014 23 C 7.479770 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641349 11.096621 5.128662 6.699691 25 C 7.008965 4.998152 6.173898 4.080070 2.086701 26 C 4.698799 8.731877 12.401522 6.498358 7.842391 27 C 4.972758 8.056992 11.024736 4.851485 6.790706 28 C 6.074040 10.006851 13.503221 7.428266 8.886866 29 C 6.290228 9.421828 12.245226 6.033793 7.970930 30 C 6.756127 10.315364 13.431260 7.227594 8.942906 31 C 8.189862 11.714260 14.696402 8.466606 10.204661 32 H 2.789594 2.388896 6.068031 3.304289 4.042033 33 H 3.266898 3.868570 7.410849 2.536358 2.078908 34 H 3.216444 2.282513 6.429529 3.350099 2.061162 35 H 4.400095 4.970333 6.903399 2.508306 5.191469 36 H 4.818927 3.955236 5.429830 3.119889 5.134190 37 H 3.892172 4.677712 7.063566 3.836410 5.915738 38 H 5.159672 4.537290 6.320800 0.973346 2.547339 39 H 6.418628 4.489401 4.494742 2.348036 3.910104 40 H 6.953082 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424364 42 H 5.676776 2.968620 5.834090 4.872659 2.128624 43 H 2.451554 6.817858 11.089237 6.079599 6.629739 44 H 7.964980 5.997291 6.592027 4.683330 3.127457 45 H 4.424566 8.705436 12.639156 6.988557 8.072479 46 H 4.904312 7.432757 10.098186 3.922650 6.118285 47 H 6.775134 10.868889 14.499792 8.468432 9.800131 48 H 7.116328 9.899349 12.364265 6.201324 8.286055 6 7 8 9 10 6 N 0.000000 7 N 5.224806 0.000000 8 N 7.049303 2.253827 0.000000 9 N 7.614703 10.958410 13.049557 0.000000 10 C 3.212560 2.969934 4.411959 10.373968 0.000000 11 C 2.488154 4.469117 5.834389 10.046553 1.555593 12 C 3.590200 2.427639 3.601582 10.458211 1.547724 13 C 4.647533 3.294175 4.151074 11.797238 1.531818 14 C 2.992292 5.402925 6.896082 10.062426 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514488 4.082359 4.242825 12.910872 2.561648 17 C 5.450077 3.619743 4.526190 12.159810 2.551252 18 C 1.380626 6.098148 7.852303 6.862653 4.404751 19 C 6.839936 4.972630 4.702323 14.200869 3.854669 20 C 6.787329 4.588563 4.960713 13.510229 3.842387 21 C 6.100794 2.198877 1.322750 12.516125 3.526182 22 C 2.315741 6.492993 7.947646 7.761995 4.759998 23 C 7.360903 5.158276 5.022430 14.445678 4.320819 24 C 2.460518 6.874315 8.790649 5.387767 5.526444 25 C 6.532112 1.322009 1.355502 12.110811 4.072689 26 C 3.739735 8.072525 9.901636 4.831521 6.815099 27 C 2.841784 6.697632 8.795047 4.832428 5.588183 28 C 4.877888 8.964677 10.882470 3.509046 7.920822 29 C 4.226074 7.744805 9.882794 3.508934 6.889159 30 C 5.070861 8.817215 10.872986 2.596000 7.951736 31 C 6.474841 9.976637 12.058153 1.158023 9.281873 32 H 3.328665 4.933887 5.913584 10.941134 2.140853 33 H 3.033927 2.720943 4.204935 9.487071 2.159551 34 H 3.995552 3.302476 3.914498 11.065402 2.200596 35 H 2.751198 5.336748 7.093578 9.271124 2.809734 36 H 4.032203 5.491668 6.787331 11.024461 2.768888 37 H 3.215358 6.409059 7.848835 10.085334 3.494321 38 H 3.797854 2.055205 4.152952 9.740320 1.936726 39 H 5.212502 3.577063 4.908184 11.445811 2.724766 40 H 7.582948 5.776261 5.184053 15.051439 4.715227 41 H 7.523457 5.203282 5.605553 13.909318 4.717900 42 H 6.400220 3.226300 2.155050 13.071873 3.916524 43 H 3.358605 7.323520 8.675118 7.725176 5.770463 44 H 7.265462 2.101903 2.150913 12.360078 4.910854 45 H 4.092382 8.463927 10.135109 5.635985 7.100229 46 H 2.469282 5.932045 8.091486 5.651794 4.804697 47 H 5.842716 9.921809 11.777444 3.488639 8.902067 48 H 4.861388 7.892916 10.093872 3.487858 7.223497 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060332 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842079 4.493775 17 C 3.548179 3.661086 1.395485 3.583111 4.888553 18 C 3.670899 4.423685 5.880130 4.269741 2.216338 19 C 4.441379 4.372716 2.449588 4.855472 5.829068 20 C 4.722693 4.816543 2.436770 4.643052 6.144650 21 C 4.797885 2.528004 3.431154 6.003093 5.393365 22 C 3.914127 4.505161 6.161814 4.777066 2.434757 23 C 5.056729 5.074418 2.789001 5.162720 6.512452 24 C 4.939840 5.570872 7.019268 5.312011 3.585224 25 C 5.598230 3.473735 4.010461 6.515854 6.179950 26 C 6.159166 6.716617 8.316781 6.568940 4.720253 27 C 5.224678 5.822151 7.024034 5.364100 4.127373 28 C 7.354161 7.855862 9.422000 7.643044 5.971355 29 C 6.588026 7.103751 8.298204 6.631049 5.513023 30 C 7.537124 8.023595 9.412981 7.668837 6.301246 31 C 8.921038 9.361479 10.721539 8.980825 7.721405 32 H 1.095026 2.807073 2.642963 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189100 2.641987 34 H 2.721568 1.089888 2.897711 4.203727 3.032323 35 H 2.160379 4.171544 3.510880 1.090479 2.737329 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765759 3.750086 39 H 3.734346 3.917320 2.133453 3.576352 4.908111 40 H 5.159648 5.044413 3.426063 5.647471 6.479541 41 H 5.603596 5.735989 3.423553 5.339168 6.998870 42 H 4.941874 2.860904 3.751955 6.230075 5.527920 43 H 4.948928 5.362891 7.158451 5.825834 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037707 45 H 6.334165 6.887242 8.583451 6.863055 4.839214 46 H 4.580010 5.212647 6.172599 4.622341 3.727315 47 H 8.291479 8.764174 10.409946 8.611875 6.866469 48 H 7.059699 7.540642 8.549383 6.971634 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633795 6.767491 0.000000 19 C 1.383884 2.789543 7.991175 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401583 4.185884 6.868511 4.128877 4.805693 22 C 6.651423 7.246894 1.368359 8.006973 8.521084 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910261 7.745738 1.475051 9.257615 9.116917 25 C 4.533770 4.154347 7.383652 5.130473 4.786741 26 C 9.125241 9.106573 2.508085 10.486774 10.473632 27 C 8.098365 7.515907 2.484279 9.394683 8.888343 28 C 10.321111 10.100876 3.778925 11.674092 11.479343 29 C 9.421804 8.687396 3.763701 10.699788 10.047167 30 C 10.453318 9.913219 4.266678 11.770249 11.286019 31 C 11.807300 11.138918 5.704638 13.108799 12.500374 32 H 2.765815 3.845687 4.315068 3.985488 4.810479 33 H 4.123062 4.471049 3.658258 5.449168 5.722678 34 H 2.942118 4.210396 4.678856 4.230089 5.210260 35 H 4.552820 3.775098 4.070737 5.569226 4.934518 36 H 3.383046 2.957972 5.335181 4.158137 3.802928 37 H 4.575420 4.589121 4.290363 5.533035 5.540163 38 H 3.962984 2.852511 4.917315 5.013083 4.166521 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153605 3.872172 8.655851 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334840 4.694014 7.093363 3.997016 5.205277 43 H 7.566880 8.281941 2.213607 8.913891 9.544530 44 H 5.408040 4.673715 8.124521 5.877128 5.189397 45 H 9.248795 9.498300 2.735454 10.613622 10.840185 46 H 7.329457 6.550632 2.673134 8.580899 7.912120 47 H 11.257261 11.134363 4.655281 12.619156 12.511500 48 H 9.760932 8.771218 4.633783 10.983276 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756799 8.825571 0.000000 24 C 7.932634 2.536753 9.768171 0.000000 25 C 2.091380 7.701595 5.218115 8.161532 0.000000 26 C 9.016703 3.022855 11.071969 1.401331 9.327189 27 C 8.097649 3.766670 9.713779 1.400830 7.978333 28 C 10.092653 4.404632 12.174693 2.421930 10.200909 29 C 9.278199 4.948044 10.948603 2.421955 8.979423 30 C 10.209923 5.203193 12.118233 2.791768 10.042101 31 C 11.472096 6.616980 13.395279 4.229744 11.160823 32 H 4.769916 4.230655 4.837874 5.697189 5.924884 33 H 3.245935 3.816551 6.102169 4.690334 3.888579 34 H 2.642889 4.443041 5.188468 5.969755 4.134629 35 H 6.321162 4.869406 5.695655 4.862489 6.510624 36 H 5.984894 5.798553 4.303501 6.374883 6.461487 37 H 6.875300 4.678234 5.931026 5.331033 7.535737 38 H 3.771042 5.621925 5.057838 5.622007 3.251372 39 H 4.681285 7.217056 3.372359 7.354223 4.239338 40 H 4.580736 8.523518 2.163012 9.986180 5.828805 41 H 5.642717 9.388624 2.141469 9.781380 5.301379 42 H 1.081183 6.860297 4.882274 8.271632 3.152297 43 H 7.556097 1.079913 9.796085 2.941715 8.487516 44 H 3.135697 8.551177 5.751589 8.773843 1.080495 45 H 9.161793 2.727317 11.317067 2.161938 9.694225 46 H 7.451970 4.030734 8.802825 2.146602 7.216265 47 H 10.967350 5.068594 13.169412 3.406316 11.137907 48 H 9.607073 5.890271 11.100380 3.406658 9.083166 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805633 6.152149 8.075709 7.531155 8.391603 33 H 5.791023 4.968433 6.890043 6.212630 7.070243 34 H 7.000892 6.436817 8.233029 7.757994 8.565559 35 H 6.182754 4.661326 7.123060 5.844599 6.977076 36 H 7.650644 6.348543 8.708086 7.583948 8.677965 37 H 6.461589 5.534722 7.555151 6.775406 7.690797 38 H 6.961086 5.265358 7.823519 6.355097 7.558975 39 H 8.745043 6.945281 9.631416 8.024838 9.310724 40 H 11.157120 10.229978 12.392808 11.561916 12.577251 41 H 11.162615 9.422461 12.094656 10.502272 11.793803 42 H 9.285925 8.598099 10.441540 9.833375 10.689184 43 H 2.916442 4.304133 4.247119 5.302365 5.277105 44 H 9.946197 8.446639 10.719079 9.338729 10.440312 45 H 1.084520 3.404000 2.134006 3.875263 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395774 3.329846 0.000000 34 H 9.944192 2.562705 1.782589 0.000000 35 H 8.225664 3.061660 4.268069 4.699098 0.000000 36 H 9.962470 2.502750 4.747441 4.522414 1.777525 37 H 9.003404 2.488262 4.908819 4.831631 1.774765 38 H 8.739325 4.038688 2.567068 3.506803 3.449900 39 H 10.467708 4.299862 4.513672 4.670841 3.444437 40 H 13.942293 4.520552 6.127526 4.696458 6.455549 41 H 12.944062 5.784568 6.577344 6.217750 5.485602 42 H 11.998080 4.678508 3.636792 2.534849 6.707006 43 H 6.619216 5.166828 4.631558 5.204885 5.931999 44 H 11.470885 6.865010 4.778155 5.186414 7.124646 45 H 4.587411 6.826068 5.996240 7.005341 6.638193 46 H 4.600930 5.591847 4.464296 5.936627 3.820923 47 H 2.674192 8.951246 7.785113 9.073359 8.137792 48 H 2.673171 8.067483 6.697963 8.297733 6.073054 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962851 4.800758 0.000000 39 H 3.093375 4.631356 2.391061 0.000000 40 H 4.977887 6.202306 5.988737 4.955757 0.000000 41 H 4.459620 6.229429 4.725966 2.502005 4.297544 42 H 6.205828 6.991665 4.582246 5.346699 4.211639 43 H 6.842893 5.655450 6.600212 8.272015 9.364261 44 H 7.148116 8.296824 3.768506 4.600390 6.604084 45 H 7.950529 6.661240 7.481550 9.248922 11.196145 46 H 5.532209 4.945262 4.343648 5.923228 9.467828 47 H 9.688460 8.460700 8.857957 10.691088 13.300758 48 H 7.839305 7.199146 6.447278 8.003392 11.901964 41 42 43 44 45 41 H 0.000000 42 H 6.128424 0.000000 43 H 10.430957 7.511390 0.000000 44 H 5.504412 4.168697 9.340406 0.000000 45 H 11.600743 9.309218 2.267621 10.392537 0.000000 46 H 8.400489 8.019786 4.773691 7.652986 4.295278 47 H 13.147832 11.269449 4.703309 11.666559 2.461432 48 H 10.446687 10.252809 6.322208 9.327921 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556027662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 -0.000003138 -0.000002011 2 9 0.000000457 -0.000002423 -0.000000239 3 9 -0.000000341 0.000001267 0.000000489 4 8 -0.000000273 0.000001443 0.000000652 5 7 0.000000066 -0.000001169 0.000003135 6 7 0.000000199 -0.000000135 -0.000001611 7 7 -0.000000299 0.000000163 0.000004113 8 7 -0.000000147 -0.000001240 0.000005180 9 7 -0.000000471 0.000002753 -0.000000951 10 6 -0.000000166 0.000000004 0.000000236 11 6 0.000000167 -0.000000445 -0.000001610 12 6 0.000000152 -0.000001327 0.000001465 13 6 -0.000000197 0.000000298 0.000000274 14 6 -0.000000034 0.000001029 -0.000002737 15 6 0.000000187 -0.000001144 -0.000001565 16 6 0.000000258 -0.000000831 -0.000000041 17 6 -0.000000265 0.000001904 0.000000799 18 6 0.000000368 -0.000001144 -0.000001474 19 6 0.000000203 -0.000000613 0.000000266 20 6 -0.000000438 0.000002277 0.000000601 21 6 0.000000280 -0.000002077 0.000003771 22 6 0.000000604 -0.000002778 -0.000001951 23 6 -0.000000249 0.000000978 0.000000456 24 6 0.000000107 -0.000000308 -0.000001559 25 6 -0.000000385 0.000000210 0.000005163 26 6 0.000000373 -0.000001117 -0.000001908 27 6 -0.000000152 0.000001330 -0.000001013 28 6 0.000000192 -0.000000330 -0.000001814 29 6 -0.000000341 0.000002108 -0.000000828 30 6 -0.000000208 0.000001256 -0.000001185 31 6 -0.000000328 0.000002097 -0.000001068 32 1 0.000000406 -0.000001422 -0.000001941 33 1 0.000000184 -0.000001454 0.000001590 34 1 0.000000449 -0.000002577 0.000000993 35 1 -0.000000228 0.000002008 -0.000002412 36 1 -0.000000102 0.000001488 -0.000002729 37 1 0.000000121 0.000000653 -0.000004037 38 1 -0.000000408 0.000001526 0.000001848 39 1 -0.000000630 0.000002911 0.000000770 40 1 0.000000278 -0.000001606 -0.000000038 41 1 -0.000000733 0.000003486 0.000000887 42 1 0.000000375 -0.000003147 0.000003400 43 1 0.000000809 -0.000003753 -0.000002039 44 1 -0.000000586 0.000001039 0.000006175 45 1 0.000000595 -0.000002398 -0.000002318 46 1 -0.000000331 0.000001959 -0.000000697 47 1 0.000000300 -0.000000993 -0.000002066 48 1 -0.000000614 0.000003380 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000032 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= -2.73D-12 DEPred=-2.79D-11 R= 9.77D-02 Trust test= 9.77D-02 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00255 0.00334 0.00479 0.00576 Eigenvalues --- 0.00870 0.00971 0.01291 0.01486 0.01507 Eigenvalues --- 0.01606 0.01834 0.01942 0.02091 0.02109 Eigenvalues --- 0.02149 0.02155 0.02187 0.02192 0.02198 Eigenvalues --- 0.02204 0.02210 0.02217 0.02239 0.02254 Eigenvalues --- 0.02273 0.02281 0.02283 0.02313 0.02485 Eigenvalues --- 0.02507 0.02595 0.02814 0.02865 0.04069 Eigenvalues --- 0.04882 0.05147 0.05365 0.05637 0.05705 Eigenvalues --- 0.05727 0.05848 0.06682 0.07021 0.07096 Eigenvalues --- 0.07842 0.08435 0.08711 0.09241 0.12420 Eigenvalues --- 0.14139 0.14984 0.15509 0.15960 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16027 0.16042 0.16101 0.16269 0.17319 Eigenvalues --- 0.17674 0.19779 0.20524 0.20814 0.22101 Eigenvalues --- 0.22460 0.22754 0.23197 0.23792 0.24106 Eigenvalues --- 0.24253 0.24583 0.24905 0.24994 0.25031 Eigenvalues --- 0.25402 0.25964 0.26050 0.27027 0.27797 Eigenvalues --- 0.28336 0.29010 0.29861 0.31126 0.31590 Eigenvalues --- 0.32599 0.33775 0.34063 0.34119 0.34560 Eigenvalues --- 0.34570 0.34645 0.34895 0.34990 0.35161 Eigenvalues --- 0.35474 0.35497 0.35539 0.35621 0.35667 Eigenvalues --- 0.35704 0.35760 0.35918 0.36169 0.36411 Eigenvalues --- 0.37349 0.40042 0.40902 0.42040 0.42513 Eigenvalues --- 0.42928 0.43430 0.44266 0.46074 0.46166 Eigenvalues --- 0.46583 0.46861 0.47356 0.47524 0.47689 Eigenvalues --- 0.48070 0.49229 0.49673 0.50292 0.52355 Eigenvalues --- 0.52888 0.53337 0.55130 0.56590 0.60478 Eigenvalues --- 0.63554 0.66002 1.30068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.03967903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44286220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07703 0.00000 0.00000 0.00000 0.00000 2.07703 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D3 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12654 0.00000 0.00000 0.00000 0.00000 3.12654 D5 -2.89926 -0.00000 0.00000 0.00000 0.00000 -2.89925 D6 -0.82039 -0.00000 0.00000 0.00000 0.00000 -0.82039 D7 1.30180 0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02893 -0.00000 0.00000 -0.00001 -0.00001 3.02892 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 -0.00001 -0.00001 -1.02003 D11 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0.00000 0.02124 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 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 0.000008 0.000004 NO Predicted change in Energy=-2.764312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551658 2.612947 2 9 0 -3.555100 -0.922785 1.741034 3 9 0 -6.939258 -0.986352 -1.489676 4 8 0 -0.783661 0.305878 -1.222790 5 7 0 -2.202654 2.004561 0.783869 6 7 0 1.568930 -1.037416 0.238792 7 7 0 -1.993796 2.742332 -0.326072 8 7 0 -3.828345 3.466534 0.764659 9 7 0 8.696009 0.782086 -1.730434 10 6 0 -1.506523 -0.179911 -0.117325 11 6 0 -0.867714 -1.538436 0.290356 12 6 0 -1.386789 0.833851 1.046032 13 6 0 -2.976339 -0.397642 -0.489748 14 6 0 -0.783188 -2.491337 -0.904652 15 6 0 0.498403 -1.350267 0.899363 16 6 0 -3.934559 -0.763533 0.453695 17 6 0 -3.420674 -0.238489 -1.802993 18 6 0 2.668657 -0.933053 1.066945 19 6 0 -5.270123 -0.967429 0.153978 20 6 0 -4.752582 -0.434119 -2.157524 21 6 0 -3.305245 2.438826 1.412618 22 6 0 2.415556 -1.174332 2.389870 23 6 0 -5.652261 -0.795308 -1.167858 24 6 0 3.973394 -0.574187 0.479875 25 6 0 -2.992451 3.607954 -0.293011 26 6 0 5.157659 -0.666758 1.223296 27 6 0 4.033504 -0.131289 -0.847737 28 6 0 6.374802 -0.316785 0.660776 29 6 0 5.246236 0.219690 -1.421571 30 6 0 6.420264 0.128646 -0.665907 31 6 0 7.680863 0.490593 -1.255535 32 1 0 -1.519943 -1.970040 1.056775 33 1 0 -0.342294 1.143740 1.130144 34 1 0 -1.717406 0.407361 1.992951 35 1 0 -0.124244 -2.073212 -1.666301 36 1 0 -1.773026 -2.650730 -1.338297 37 1 0 -0.383660 -3.455805 -0.584204 38 1 0 -1.025747 1.241025 -1.342357 39 1 0 -2.695439 0.037606 -2.559356 40 1 0 -5.980280 -1.247139 0.921848 41 1 0 -5.094470 -0.311580 -3.178024 42 1 0 -3.673168 1.985863 2.322790 43 1 0 3.094761 -1.143896 3.228897 44 1 0 -3.114136 4.364713 -1.054574 45 1 0 5.135053 -1.026018 2.246333 46 1 0 3.116474 -0.063966 -1.420984 47 1 0 7.289164 -0.391608 1.238376 48 1 0 5.289804 0.564638 -2.448514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531821 4.239662 6.295431 0.000000 5 N 4.975200 3.363722 6.045658 2.987598 0.000000 6 N 2.561260 5.340932 8.682135 3.078205 4.876020 7 N 5.885903 4.488171 6.301957 2.864409 1.349036 8 N 7.044511 4.504896 5.881157 4.817655 2.186460 9 N 9.345421 12.847075 15.736801 9.505189 11.251534 10 C 3.802665 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569639 2.875825 6.369683 2.406257 1.450836 13 C 4.989726 2.363710 4.129305 2.416636 2.826882 14 C 3.953369 4.140472 6.364308 2.815249 5.007902 15 C 1.744671 4.161975 7.820405 2.981616 4.308586 16 C 5.224517 1.351514 3.585325 3.725909 3.281898 17 C 6.219253 3.611988 3.610803 2.754416 3.634103 18 C 2.535089 6.260164 9.942393 4.323926 5.695557 19 C 6.535732 2.337101 2.342642 4.862626 4.317273 20 C 7.373151 4.107494 2.352134 4.144111 4.593591 21 C 5.819601 3.386844 5.775916 4.225308 1.341499 22 C 1.715363 6.011073 10.129104 5.047507 5.832020 23 C 7.479774 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641352 11.096620 5.128660 6.699695 25 C 7.008970 4.998150 6.173892 4.080067 2.086701 26 C 4.698799 8.731883 12.401522 6.498357 7.842400 27 C 4.972758 8.056992 11.024732 4.851480 6.790704 28 C 6.074041 10.006855 13.503220 7.428265 8.886875 29 C 6.290228 9.421828 12.245221 6.033789 7.970928 30 C 6.756126 10.315366 13.431256 7.227591 8.942909 31 C 8.189862 11.714262 14.696398 8.466603 10.204664 32 H 2.789594 2.388895 6.068034 3.304289 4.042032 33 H 3.266901 3.868571 7.410849 2.536358 2.078908 34 H 3.216450 2.282514 6.429530 3.350099 2.061162 35 H 4.400094 4.970331 6.903395 2.508307 5.191469 36 H 4.818926 3.955232 5.429826 3.119891 5.134189 37 H 3.892169 4.677709 7.063564 3.836411 5.915738 38 H 5.159672 4.537290 6.320801 0.973346 2.547339 39 H 6.418629 4.489401 4.494742 2.348036 3.910103 40 H 6.953087 2.580265 2.608275 5.832339 4.986286 41 H 8.325534 5.190410 2.590189 4.773601 5.424362 42 H 5.676787 2.968604 5.834064 4.872652 2.128624 43 H 2.451554 6.817865 11.089241 6.079598 6.629747 44 H 7.964984 5.997291 6.592023 4.683327 3.127458 45 H 4.424567 8.705443 12.639158 6.988557 8.072493 46 H 4.904311 7.432754 10.098181 3.922642 6.118276 47 H 6.775135 10.868895 14.499792 8.468431 9.800143 48 H 7.116327 9.899347 12.364259 6.201318 8.286049 6 7 8 9 10 6 N 0.000000 7 N 5.224804 0.000000 8 N 7.049304 2.253827 0.000000 9 N 7.614703 10.958408 13.049567 0.000000 10 C 3.212560 2.969936 4.411952 10.373968 0.000000 11 C 2.488154 4.469118 5.834383 10.046552 1.555593 12 C 3.590202 2.427638 3.601581 10.458215 1.547724 13 C 4.647532 3.294179 4.151061 11.797236 1.531818 14 C 2.992292 5.402927 6.896072 10.062425 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514488 4.082364 4.242811 12.910871 2.561648 17 C 5.450075 3.619748 4.526172 12.159804 2.551252 18 C 1.380626 6.098148 7.852310 6.862653 4.404752 19 C 6.839936 4.972635 4.702306 14.200867 3.854669 20 C 6.787327 4.588568 4.960692 13.510224 3.842386 21 C 6.100795 2.198876 1.322750 12.516136 3.526175 22 C 2.315741 6.492995 7.947657 7.761995 4.760000 23 C 7.360901 5.158282 5.022409 14.445674 4.320819 24 C 2.460518 6.874314 8.790657 5.387767 5.526444 25 C 6.532111 1.322009 1.355502 12.110814 4.072686 26 C 3.739734 8.072530 9.901652 4.831521 6.815101 27 C 2.841785 6.697625 8.795046 4.832428 5.588181 28 C 4.877888 8.964680 10.882487 3.509046 7.920824 29 C 4.226075 7.744798 9.882794 3.508934 6.889157 30 C 5.070861 8.817213 10.872995 2.596000 7.951736 31 C 6.474840 9.976635 12.058163 1.158023 9.281872 32 H 3.328666 4.933888 5.913577 10.941133 2.140853 33 H 3.033929 2.720941 4.204938 9.487076 2.159551 34 H 3.995555 3.302476 3.914499 11.065407 2.200596 35 H 2.751198 5.336751 7.093569 9.271122 2.809735 36 H 4.032203 5.491672 6.787318 11.024459 2.768888 37 H 3.215359 6.409062 7.848826 10.085333 3.494321 38 H 3.797851 2.055207 4.152947 9.740316 1.936727 39 H 5.212499 3.577067 4.908167 11.445805 2.724766 40 H 7.582949 5.776266 5.184037 15.051439 4.715226 41 H 7.523454 5.203287 5.605530 13.909311 4.717900 42 H 6.400223 3.226300 2.155050 13.071888 3.916515 43 H 3.358605 7.323523 8.675133 7.725177 5.770466 44 H 7.265459 2.101903 2.150913 12.360078 4.910852 45 H 4.092381 8.463936 10.135131 5.635985 7.100232 46 H 2.469283 5.932032 8.091476 5.651793 4.804693 47 H 5.842715 9.921815 11.777465 3.488639 8.902070 48 H 4.861389 7.892904 10.093866 3.487858 7.223493 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842076 4.493776 17 C 3.548179 3.661086 1.395484 3.583110 4.888552 18 C 3.670899 4.423689 5.880131 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855469 5.829069 20 C 4.722693 4.816543 2.436769 4.643051 6.144650 21 C 4.797879 2.528004 3.431140 6.003085 5.393366 22 C 3.914127 4.505167 6.161816 4.777064 2.434757 23 C 5.056729 5.074418 2.789001 5.162718 6.512453 24 C 4.939840 5.570876 7.019268 5.312010 3.585224 25 C 5.598228 3.473735 4.010456 6.515850 6.179949 26 C 6.159166 6.716625 8.316782 6.568936 4.720253 27 C 5.224678 5.822151 7.024031 5.364102 4.127373 28 C 7.354161 7.855869 9.422000 7.643040 5.971355 29 C 6.588026 7.103751 8.298201 6.631051 5.513023 30 C 7.537124 8.023599 9.412979 7.668836 6.301246 31 C 8.921037 9.361482 10.721537 8.980824 7.721404 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897712 4.203727 3.032326 35 H 2.160379 4.171545 3.510878 1.090479 2.737329 36 H 2.170091 4.239872 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765760 3.750085 39 H 3.734346 3.917320 2.133453 3.576353 4.908111 40 H 5.159648 5.044413 3.426063 5.647468 6.479542 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941866 2.860904 3.751937 6.230063 5.527921 43 H 4.948928 5.362898 7.158454 5.825832 3.494337 44 H 6.457740 4.456822 4.797711 7.243012 7.037706 45 H 6.334163 6.887253 8.583453 6.863049 4.839214 46 H 4.580011 5.212641 6.172594 4.622348 3.727315 47 H 8.291478 8.764183 10.409947 8.611870 6.866469 48 H 7.059700 7.540638 8.549379 6.971638 6.150827 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401570 4.185869 6.868519 4.128861 4.805675 22 C 6.651427 7.246895 1.368359 8.006976 8.521086 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745735 1.475051 9.257615 9.116915 25 C 4.533766 4.154340 7.383655 5.130469 4.786733 26 C 9.125244 9.106571 2.508085 10.486776 10.473630 27 C 8.098363 7.515902 2.484279 9.394681 8.888338 28 C 10.321114 10.100873 3.778925 11.674093 11.479340 29 C 9.421802 8.687390 3.763701 10.699785 10.047161 30 C 10.453318 9.913215 4.266678 11.770248 11.286014 31 C 11.807300 11.138914 5.704638 13.108798 12.500369 32 H 2.765816 3.845689 4.315068 3.985489 4.810481 33 H 4.123062 4.471048 3.658263 5.449168 5.722677 34 H 2.942119 4.210396 4.678861 4.230090 5.210261 35 H 4.552817 3.775095 4.070736 5.569222 4.934515 36 H 3.383042 2.957971 5.335180 4.158133 3.802926 37 H 4.575417 4.589120 4.290362 5.533032 5.540162 38 H 3.962984 2.852512 4.917313 5.013084 4.166521 39 H 3.354954 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334819 4.693994 7.093374 3.996991 5.205253 43 H 7.566885 8.281943 2.213607 8.913896 9.544532 44 H 5.408038 4.673709 8.124522 5.877126 5.189391 45 H 9.248800 9.498300 2.735454 10.613626 10.840185 46 H 7.329453 6.550626 2.673134 8.580895 7.912114 47 H 11.257264 11.134361 4.655281 12.619159 12.511498 48 H 9.760929 8.771211 4.633783 10.983271 10.096123 21 22 23 24 25 21 C 0.000000 22 C 6.836483 0.000000 23 C 4.756781 8.825574 0.000000 24 C 7.932643 2.536753 9.768170 0.000000 25 C 2.091380 7.701601 5.218109 8.161534 0.000000 26 C 9.016720 3.022856 11.071969 1.401331 9.327199 27 C 8.097650 3.766669 9.713776 1.400830 7.978327 28 C 10.092669 4.404632 12.174692 2.421930 10.200918 29 C 9.278201 4.948043 10.948599 2.421955 8.979418 30 C 10.209933 5.203193 12.118230 2.791768 10.042104 31 C 11.472106 6.616980 13.395276 4.229744 11.160825 32 H 4.769909 4.230655 4.837876 5.697189 5.924881 33 H 3.245939 3.816557 6.102169 4.690339 3.888580 34 H 2.642890 4.443048 5.188468 5.969760 4.134629 35 H 6.321155 4.869404 5.695652 4.862488 6.510621 36 H 5.984882 5.798551 4.303498 6.374882 6.461481 37 H 6.875292 4.678231 5.931024 5.331032 7.535733 38 H 3.771038 5.621925 5.057839 5.622004 3.251369 39 H 4.681271 7.217056 3.372359 7.354219 4.239330 40 H 4.580721 8.523523 2.163012 9.986182 5.828802 41 H 5.642699 9.388625 2.141469 9.781377 5.301370 42 H 1.081183 6.860313 4.882248 8.271644 3.152297 43 H 7.556113 1.079913 9.796089 2.941715 8.487524 44 H 3.135697 8.551182 5.751584 8.773844 1.080495 45 H 9.161815 2.727318 11.317069 2.161938 9.694240 46 H 7.451962 4.030733 8.802820 2.146602 7.216251 47 H 10.967371 5.068595 13.169412 3.406316 11.137920 48 H 9.607070 5.890270 11.100375 3.406658 9.083156 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790871 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805632 6.152149 8.075708 7.531155 8.391603 33 H 5.791033 4.968432 6.890052 6.212631 7.070248 34 H 7.000901 6.436818 8.233038 7.757995 8.565564 35 H 6.182749 4.661329 7.123056 5.844601 6.977074 36 H 7.650640 6.348545 8.708082 7.583950 8.677963 37 H 6.461583 5.534726 7.555146 6.775410 7.690796 38 H 6.961086 5.265351 7.823518 6.355090 7.558972 39 H 8.745040 6.945275 9.631413 8.024831 9.310719 40 H 11.157123 10.229977 12.392811 11.561914 12.577251 41 H 11.162612 9.422455 12.094652 10.502265 11.793796 42 H 9.285946 8.598103 10.441561 9.833381 10.689198 43 H 2.916444 4.304133 4.247120 5.302364 5.277105 44 H 9.946205 8.446631 10.719086 9.338722 10.440312 45 H 1.084520 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395779 3.329845 0.000000 34 H 9.944197 2.562704 1.782589 0.000000 35 H 8.225663 3.061660 4.268071 4.699099 0.000000 36 H 9.962469 2.502750 4.747441 4.522413 1.777525 37 H 9.003403 2.488262 4.908820 4.831631 1.774765 38 H 8.739322 4.038688 2.567067 3.506803 3.449901 39 H 10.467702 4.299865 4.513672 4.670842 3.444436 40 H 13.942293 4.520553 6.127526 4.696458 6.455545 41 H 12.944055 5.784571 6.577343 6.217750 5.485599 42 H 11.998094 4.678498 3.636798 2.534850 6.706996 43 H 6.619216 5.166828 4.631565 5.204893 5.931997 44 H 11.470885 6.865008 4.778155 5.186414 7.124643 45 H 4.587411 6.826067 5.996253 7.005353 6.638186 46 H 4.600930 5.591848 4.464290 5.936624 3.820930 47 H 2.674191 8.951245 7.785124 9.073370 8.137786 48 H 2.673171 8.067484 6.697961 8.297731 6.073058 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800759 0.000000 39 H 3.093377 4.631356 2.391062 0.000000 40 H 4.977882 6.202302 5.988738 4.955757 0.000000 41 H 4.459620 6.229429 4.725967 2.502005 4.297544 42 H 6.205811 6.991654 4.582240 5.346682 4.211615 43 H 6.842891 5.655446 6.600212 8.272015 9.364267 44 H 7.148112 8.296821 3.768503 4.600384 6.604082 45 H 7.950523 6.661230 7.481553 9.248921 11.196150 46 H 5.532215 4.945272 4.343637 5.923221 9.467824 47 H 9.688455 8.460693 8.857958 10.691084 13.300762 48 H 7.839308 7.199153 6.447269 8.003384 11.901961 41 42 43 44 45 41 H 0.000000 42 H 6.128401 0.000000 43 H 10.430958 7.511410 0.000000 44 H 5.504405 4.168697 9.340412 0.000000 45 H 11.600741 9.309244 2.267624 10.392550 0.000000 46 H 8.400482 8.019781 4.773690 7.652971 4.295278 47 H 13.147828 11.269474 4.703311 11.666571 2.461432 48 H 10.446679 10.252809 6.322207 9.327908 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558733610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3620 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3360 2949. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000645 -0.000003229 -0.000001946 2 9 0.000000500 -0.000002430 -0.000000127 3 9 -0.000000201 0.000001290 0.000000528 4 8 -0.000000317 0.000001398 0.000000647 5 7 -0.000000038 -0.000001152 0.000003006 6 7 0.000000012 -0.000000280 -0.000001426 7 7 -0.000000279 0.000000239 0.000003647 8 7 0.000000084 -0.000001215 0.000005334 9 7 -0.000000469 0.000002757 -0.000000936 10 6 0.000000141 0.000000000 0.000000229 11 6 0.000000198 -0.000000394 -0.000001539 12 6 0.000000226 -0.000001501 0.000001435 13 6 0.000000018 0.000000405 0.000000364 14 6 -0.000000006 0.000001007 -0.000002766 15 6 0.000000481 -0.000001017 -0.000001784 16 6 0.000000067 -0.000000919 0.000000202 17 6 -0.000000553 0.000001946 0.000000391 18 6 0.000000280 -0.000001115 -0.000001790 19 6 -0.000000024 -0.000000605 -0.000000006 20 6 -0.000000500 0.000002243 0.000000739 21 6 -0.000000020 -0.000001867 0.000003964 22 6 0.000000649 -0.000002738 -0.000001831 23 6 -0.000000165 0.000000987 0.000000467 24 6 0.000000179 -0.000000322 -0.000001496 25 6 -0.000000365 -0.000000002 0.000005326 26 6 0.000000344 -0.000001098 -0.000001902 27 6 -0.000000198 0.000001307 -0.000001033 28 6 0.000000141 -0.000000301 -0.000001796 29 6 -0.000000273 0.000002069 -0.000000799 30 6 -0.000000092 0.000001312 -0.000001272 31 6 -0.000000434 0.000002062 -0.000001046 32 1 0.000000361 -0.000001435 -0.000001941 33 1 0.000000164 -0.000001411 0.000001585 34 1 0.000000400 -0.000002618 0.000001026 35 1 -0.000000235 0.000002015 -0.000002391 36 1 -0.000000131 0.000001474 -0.000002735 37 1 0.000000121 0.000000675 -0.000004041 38 1 -0.000000430 0.000001562 0.000001893 39 1 -0.000000571 0.000002914 0.000000785 40 1 0.000000340 -0.000001601 -0.000000027 41 1 -0.000000699 0.000003485 0.000000935 42 1 0.000000394 -0.000003139 0.000003399 43 1 0.000000870 -0.000003723 -0.000001973 44 1 -0.000000564 0.000001016 0.000006191 45 1 0.000000583 -0.000002346 -0.000002317 46 1 -0.000000325 0.000001911 -0.000000700 47 1 0.000000307 -0.000000949 -0.000002038 48 1 -0.000000619 0.000003335 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000086 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= 2.68D-11 DEPred=-2.76D-12 R=-9.71D+00 Trust test=-9.71D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00099 0.00269 0.00409 0.00476 0.00568 Eigenvalues --- 0.00868 0.00973 0.01301 0.01491 0.01512 Eigenvalues --- 0.01609 0.01835 0.01945 0.02092 0.02109 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02197 Eigenvalues --- 0.02203 0.02210 0.02217 0.02239 0.02257 Eigenvalues --- 0.02273 0.02282 0.02283 0.02313 0.02470 Eigenvalues --- 0.02505 0.02669 0.02809 0.02867 0.04069 Eigenvalues --- 0.04878 0.05119 0.05367 0.05639 0.05697 Eigenvalues --- 0.05730 0.05840 0.06708 0.07033 0.07098 Eigenvalues --- 0.07877 0.08466 0.08680 0.09236 0.12340 Eigenvalues --- 0.14189 0.14965 0.15385 0.15966 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16026 0.16042 0.16102 0.16276 0.17308 Eigenvalues --- 0.17776 0.19865 0.20534 0.20653 0.22102 Eigenvalues --- 0.22459 0.22757 0.23156 0.23771 0.24099 Eigenvalues --- 0.24252 0.24655 0.24910 0.25000 0.25084 Eigenvalues --- 0.25495 0.25963 0.26078 0.27113 0.27835 Eigenvalues --- 0.28357 0.28995 0.29888 0.31092 0.31609 Eigenvalues --- 0.32584 0.33756 0.34084 0.34139 0.34565 Eigenvalues --- 0.34569 0.34649 0.34897 0.34986 0.35193 Eigenvalues --- 0.35474 0.35496 0.35542 0.35629 0.35671 Eigenvalues --- 0.35708 0.35766 0.35918 0.36176 0.36427 Eigenvalues --- 0.37449 0.40014 0.41130 0.42050 0.42556 Eigenvalues --- 0.42985 0.43397 0.44371 0.46074 0.46131 Eigenvalues --- 0.46545 0.46803 0.47358 0.47499 0.47663 Eigenvalues --- 0.48095 0.49295 0.49692 0.50420 0.52343 Eigenvalues --- 0.52896 0.53303 0.55123 0.56571 0.60514 Eigenvalues --- 0.63526 0.66090 1.30023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.44443631D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.93410165D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010345 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 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000666 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-8.535425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551693 2.612924 2 9 0 -3.555099 -0.922804 1.741021 3 9 0 -6.939259 -0.986311 -1.489688 4 8 0 -0.783660 0.305901 -1.222783 5 7 0 -2.202646 2.004548 0.783913 6 7 0 1.568929 -1.037426 0.238778 7 7 0 -1.993798 2.742337 -0.326018 8 7 0 -3.828349 3.466509 0.764730 9 7 0 8.696010 0.782076 -1.730436 10 6 0 -1.506521 -0.179908 -0.117327 11 6 0 -0.867715 -1.538442 0.290327 12 6 0 -1.386780 0.833833 1.046049 13 6 0 -2.976338 -0.397627 -0.489753 14 6 0 -0.783187 -2.491320 -0.904699 15 6 0 0.498400 -1.350286 0.899341 16 6 0 -3.934559 -0.763531 0.453685 17 6 0 -3.420674 -0.238451 -1.802995 18 6 0 2.668653 -0.933064 1.066935 19 6 0 -5.270123 -0.967419 0.153966 20 6 0 -4.752582 -0.434071 -2.157528 21 6 0 -3.305240 2.438794 1.412671 22 6 0 2.415546 -1.174356 2.389858 23 6 0 -5.652261 -0.795275 -1.167868 24 6 0 3.973391 -0.574193 0.479870 25 6 0 -2.992460 3.607951 -0.292942 26 6 0 5.157632 -0.666571 1.223356 27 6 0 4.033530 -0.131486 -0.847804 28 6 0 6.374775 -0.316602 0.660835 29 6 0 5.246263 0.219489 -1.421639 30 6 0 6.420265 0.128635 -0.665913 31 6 0 7.680864 0.490582 -1.255539 32 1 0 -1.519946 -1.970059 1.056736 33 1 0 -0.342284 1.143720 1.130153 34 1 0 -1.717387 0.407327 1.992964 35 1 0 -0.124239 -2.073181 -1.666337 36 1 0 -1.773023 -2.650701 -1.338351 37 1 0 -0.383662 -3.455794 -0.584268 38 1 0 -1.025749 1.241049 -1.342336 39 1 0 -2.695439 0.037653 -2.559354 40 1 0 -5.980282 -1.247139 0.921830 41 1 0 -5.094470 -0.311515 -3.178026 42 1 0 -3.673155 1.985816 2.322839 43 1 0 3.094746 -1.143936 3.228889 44 1 0 -3.114152 4.364720 -1.054492 45 1 0 5.135008 -1.025667 2.246449 46 1 0 3.116520 -0.064309 -1.421100 47 1 0 7.289117 -0.391273 1.238487 48 1 0 5.289852 0.564285 -2.448632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739884 4.679107 0.000000 4 O 4.531816 4.239661 6.295431 0.000000 5 N 4.975182 3.363714 6.045659 2.987600 0.000000 6 N 2.561259 5.340930 8.682135 3.078208 4.876019 7 N 5.885891 4.488159 6.301946 2.864409 1.349036 8 N 7.044491 4.504873 5.881136 4.817654 2.186461 9 N 9.345426 12.847074 15.736797 9.505188 11.251538 10 C 3.802658 2.863917 5.661121 1.407328 2.463467 11 C 2.834568 3.115374 6.351137 2.387083 3.818172 12 C 3.569623 2.875825 6.369686 2.406255 1.450836 13 C 4.989720 2.363710 4.129305 2.416635 2.826883 14 C 3.953374 4.140480 6.364313 2.815248 5.007904 15 C 1.744670 4.161973 7.820404 2.981618 4.308583 16 C 5.224511 1.351514 3.585324 3.725909 3.281895 17 C 6.219248 3.611988 3.610803 2.754416 3.634106 18 C 2.535090 6.260158 9.942390 4.323923 5.695544 19 C 6.535725 2.337101 2.342641 4.862626 4.317271 20 C 7.373146 4.107494 2.352134 4.144111 4.593595 21 C 5.819579 3.386825 5.775909 4.225307 1.341499 22 C 1.715362 6.011062 10.129097 5.047499 5.831996 23 C 7.479768 3.588313 1.340308 4.991882 4.852659 24 C 3.981171 7.641348 11.096618 5.128657 6.699685 25 C 7.008955 4.998130 6.173869 4.080065 2.086701 26 C 4.698798 8.731856 12.401516 6.498326 7.842300 27 C 4.972765 8.057015 11.024737 4.851519 6.790805 28 C 6.074041 10.006832 13.503213 7.428238 8.886790 29 C 6.290234 9.421848 12.245224 6.033819 7.971019 30 C 6.756131 10.315364 13.431254 7.227590 8.942910 31 C 8.189866 11.714260 14.696395 8.466601 10.204667 32 H 2.789597 2.388898 6.068030 3.304288 4.042031 33 H 3.266893 3.868574 7.410849 2.536348 2.078907 34 H 3.216422 2.282523 6.429544 3.350098 2.061163 35 H 4.400096 4.970337 6.903404 2.508308 5.191471 36 H 4.818931 3.955243 5.429833 3.119887 5.134191 37 H 3.892179 4.677715 7.063567 3.836411 5.915738 38 H 5.159668 4.537285 6.320794 0.973346 2.547342 39 H 6.418626 4.489401 4.494741 2.348037 3.910109 40 H 6.953082 2.580267 2.608273 5.832339 4.986283 41 H 8.325530 5.190410 2.590189 4.773601 5.424367 42 H 5.676760 2.968589 5.834066 4.872651 2.128624 43 H 2.451550 6.817851 11.089232 6.079592 6.629722 44 H 7.964971 5.997269 6.591993 4.683325 3.127458 45 H 4.424564 8.705400 12.639152 6.988509 8.072321 46 H 4.904320 7.432800 10.098192 3.922727 6.118478 47 H 6.775133 10.868858 14.499782 8.468389 9.800008 48 H 7.116335 9.899382 12.364266 6.201371 8.286207 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049303 2.253827 0.000000 9 N 7.614701 10.958422 13.049583 0.000000 10 C 3.212560 2.969934 4.411946 10.373967 0.000000 11 C 2.488154 4.469117 5.834376 10.046548 1.555593 12 C 3.590197 2.427638 3.601581 10.458212 1.547725 13 C 4.647532 3.294172 4.151048 11.797233 1.531817 14 C 2.992289 5.402926 6.896066 10.062412 2.546722 15 C 1.296247 4.945920 6.476141 8.869245 2.534386 16 C 5.514489 4.082353 4.242790 12.910870 2.561647 17 C 5.450077 3.619742 4.526162 12.159801 2.551251 18 C 1.380626 6.098142 7.852299 6.862655 4.404748 19 C 6.839936 4.972623 4.702282 14.200865 3.854668 20 C 6.787328 4.588561 4.960678 13.510220 3.842386 21 C 6.100792 2.198877 1.322750 12.516143 3.526171 22 C 2.315740 6.492979 7.947634 7.762002 4.759991 23 C 7.360902 5.158272 5.022390 14.445671 4.320819 24 C 2.460518 6.874312 8.790652 5.387768 5.526441 25 C 6.532114 1.322009 1.355502 12.110834 4.072680 26 C 3.739748 8.072432 9.901542 4.831520 6.815072 27 C 2.841768 6.697746 8.795168 4.832428 5.588212 28 C 4.877897 8.964597 10.882392 3.509046 7.920799 29 C 4.226062 7.744910 9.882911 3.508934 6.889183 30 C 5.070860 8.817223 10.873005 2.595999 7.951735 31 C 6.474839 9.976647 12.058176 1.158023 9.281871 32 H 3.328665 4.933885 5.913566 10.941131 2.140852 33 H 3.033922 2.720939 4.204942 9.487071 2.159548 34 H 3.995541 3.302477 3.914500 11.065395 2.200599 35 H 2.751194 5.336752 7.093567 9.271105 2.809737 36 H 4.032200 5.491669 6.787310 11.024443 2.768888 37 H 3.215357 6.409061 7.848818 10.085320 3.494321 38 H 3.797858 2.055209 4.152947 9.740323 1.936726 39 H 5.212502 3.577066 4.908164 11.445802 2.724767 40 H 7.582950 5.776253 5.184011 15.051438 4.715227 41 H 7.523456 5.203281 5.605520 13.909307 4.717900 42 H 6.400215 3.226300 2.155050 13.071889 3.916513 43 H 3.358605 7.323507 8.675109 7.725192 5.770457 44 H 7.265465 2.101903 2.150914 12.360104 4.910845 45 H 4.092407 8.463764 10.134935 5.635982 7.100187 46 H 2.469249 5.932268 8.091708 5.651793 4.804758 47 H 5.842729 9.921677 11.777307 3.488639 8.902031 48 H 4.861370 7.893095 10.094067 3.487858 7.223537 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530193 0.000000 14 C 1.530754 3.902100 3.060334 0.000000 15 C 1.507506 2.888911 3.861470 2.489776 0.000000 16 C 3.167444 3.064905 1.393609 3.842084 4.493775 17 C 3.548178 3.661089 1.395484 3.583112 4.888552 18 C 3.670899 4.423675 5.880127 4.269742 2.216339 19 C 4.441380 4.372719 2.449588 4.855475 5.829068 20 C 4.722692 4.816546 2.436769 4.643054 6.144650 21 C 4.797873 2.528003 3.431133 6.003081 5.393359 22 C 3.914127 4.505145 6.161808 4.777069 2.434756 23 C 5.056729 5.074422 2.789001 5.162723 6.512452 24 C 4.939840 5.570865 7.019265 5.312009 3.585225 25 C 5.598222 3.473734 4.010442 6.515845 6.179948 26 C 6.159181 6.716545 8.316763 6.568991 4.720263 27 C 5.224660 5.822223 7.024050 5.364029 4.127364 28 C 7.354171 7.855802 9.421982 7.643083 5.971362 29 C 6.588010 7.103813 8.298218 6.630986 5.513016 30 C 7.537121 8.023594 9.412977 7.668826 6.301246 31 C 8.921034 9.361479 10.721535 8.980812 7.721404 32 H 1.095026 2.807073 2.642962 2.159110 2.117219 33 H 2.859262 1.092738 3.455154 4.189097 2.641986 34 H 2.721567 1.089888 2.897722 4.203728 3.032314 35 H 2.160379 4.171544 3.510884 1.090479 2.737327 36 H 2.170091 4.239873 2.691548 1.092352 3.443503 37 H 2.162282 4.697348 4.010398 1.092020 2.722553 38 H 3.227403 2.449602 2.686439 3.765759 3.750089 39 H 3.734345 3.917323 2.133454 3.576352 4.908112 40 H 5.159650 5.044416 3.426064 5.647477 6.479542 41 H 5.603596 5.735992 3.423553 5.339169 6.998870 42 H 4.941861 2.860903 3.751936 6.230061 5.527911 43 H 4.948927 5.362876 7.158445 5.825835 3.494336 44 H 6.457735 4.456820 4.797694 7.243005 7.037705 45 H 6.334195 6.887120 8.583424 6.863155 4.839236 46 H 4.579976 5.212791 6.172636 4.622203 3.727296 47 H 8.291496 8.764080 10.409919 8.611941 6.866480 48 H 7.059673 7.540747 8.549408 6.971531 6.150814 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633794 6.767487 0.000000 19 C 1.383883 2.789543 7.991173 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401556 4.185866 6.868505 4.128849 4.805672 22 C 6.651419 7.246888 1.368360 8.006968 8.521080 23 C 2.362402 2.386089 8.616899 1.386690 1.385394 24 C 7.910260 7.745734 1.475051 9.257613 9.116914 25 C 4.533746 4.154327 7.383649 5.130446 4.786716 26 C 9.125224 9.106558 2.508087 10.486761 10.473622 27 C 8.098382 7.515915 2.484279 9.394694 8.888346 28 C 10.321096 10.100860 3.778927 11.674079 11.479331 29 C 9.421818 8.687401 3.763702 10.699796 10.047167 30 C 10.453317 9.913212 4.266680 11.770246 11.286012 31 C 11.807298 11.138911 5.704640 13.108796 12.500366 32 H 2.765815 3.845685 4.315070 3.985487 4.810477 33 H 4.123064 4.471045 3.658247 5.449169 5.722675 34 H 2.942132 4.210406 4.678837 4.230103 5.210273 35 H 4.552825 3.775102 4.070735 5.569231 4.934523 36 H 3.383052 2.957972 5.335182 4.158143 3.802929 37 H 4.575423 4.589121 4.290369 5.533037 5.540164 38 H 3.962980 2.852506 4.917313 5.013078 4.166515 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153606 3.872172 8.655852 1.082675 3.413323 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334813 4.693998 7.093355 3.996988 5.205258 43 H 7.566874 8.281935 2.213609 8.913884 9.544525 44 H 5.408015 4.673692 8.124519 5.877098 5.189368 45 H 9.248770 9.498283 2.735458 10.613605 10.840177 46 H 7.329491 6.550654 2.673133 8.580921 7.912131 47 H 11.257237 11.134342 4.655282 12.619137 12.511485 48 H 9.760957 8.771230 4.633784 10.983291 10.096134 21 22 23 24 25 21 C 0.000000 22 C 6.836457 0.000000 23 C 4.756774 8.825567 0.000000 24 C 7.932634 2.536756 9.768168 0.000000 25 C 2.091380 7.701584 5.218088 8.161534 0.000000 26 C 9.016614 3.022847 11.071960 1.401331 9.327094 27 C 8.097755 3.766683 9.713784 1.400830 7.978458 28 C 10.092579 4.404629 12.174682 2.421930 10.200828 29 C 9.278299 4.948057 10.948606 2.421956 8.979542 30 C 10.209936 5.203200 12.118228 2.791769 10.042118 31 C 11.472112 6.616986 13.395273 4.229745 11.160843 32 H 4.769901 4.230657 4.837873 5.697190 5.924873 33 H 3.245943 3.816537 6.102169 4.690324 3.888581 34 H 2.642892 4.443014 5.188482 5.969739 4.134630 35 H 6.321153 4.869405 5.695661 4.862483 6.510619 36 H 5.984879 5.798556 4.303505 6.374880 6.461473 37 H 6.875286 4.678242 5.931028 5.331034 7.535727 38 H 3.771039 5.621918 5.057832 5.622005 3.251369 39 H 4.681273 7.217051 3.372359 7.354219 4.239324 40 H 4.580707 8.523516 2.163011 9.986180 5.828777 41 H 5.642699 9.388619 2.141469 9.781376 5.301356 42 H 1.081183 6.860281 4.882250 8.271629 3.152297 43 H 7.556085 1.079913 9.796079 2.941723 8.487508 44 H 3.135697 8.551167 5.751557 8.773847 1.080495 45 H 9.161630 2.727296 11.317058 2.161939 9.694052 46 H 7.452166 4.030752 8.802838 2.146601 7.216499 47 H 10.967224 5.068586 13.169397 3.406317 11.137768 48 H 9.607239 5.890287 11.100387 3.406659 9.083368 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721642 3.722400 2.455586 2.455272 1.437976 32 H 6.805651 6.152132 8.075722 7.531139 8.391602 33 H 5.790933 4.968522 6.889970 6.212705 7.070242 34 H 7.000816 6.436872 8.232966 7.758041 8.565551 35 H 6.182801 4.661246 7.123095 5.844527 6.977060 36 H 7.650692 6.348475 8.708122 7.583885 8.677952 37 H 6.461672 5.534623 7.555215 6.775319 7.690788 38 H 6.961033 5.265427 7.823473 6.355156 7.558977 39 H 8.745029 6.945288 9.631401 8.024842 9.310717 40 H 11.157110 10.229991 12.392798 11.561927 12.577251 41 H 11.162608 9.422459 12.094646 10.502268 11.793794 42 H 9.285840 8.598194 10.441470 9.833466 10.689195 43 H 2.916426 4.304161 4.247114 5.302393 5.277120 44 H 9.946099 8.446771 10.718995 9.338858 10.440331 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395774 3.329850 0.000000 34 H 9.944185 2.562708 1.782589 0.000000 35 H 8.225646 3.061660 4.268062 4.699098 0.000000 36 H 9.962455 2.502751 4.747438 4.522421 1.777525 37 H 9.003392 2.488262 4.908817 4.831630 1.774765 38 H 8.739328 4.038687 2.567061 3.506805 3.449901 39 H 10.467699 4.299861 4.513667 4.670850 3.444441 40 H 13.942292 4.520554 6.127531 4.696473 6.455555 41 H 12.944052 5.784566 6.577340 6.217762 5.485606 42 H 11.998094 4.678490 3.636802 2.534852 6.706995 43 H 6.619232 5.166828 4.631548 5.204858 5.931997 44 H 11.470908 6.864999 4.778155 5.186415 7.124641 45 H 4.587408 6.826104 5.996089 7.005215 6.638286 46 H 4.600929 5.591813 4.464476 5.936743 3.820762 47 H 2.674191 8.951267 7.784999 9.073263 8.137853 48 H 2.673171 8.067457 6.698089 8.297818 6.072939 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962847 4.800758 0.000000 39 H 3.093372 4.631355 2.391058 0.000000 40 H 4.977894 6.202310 5.988733 4.955758 0.000000 41 H 4.459620 6.229429 4.725961 2.502005 4.297543 42 H 6.205812 6.991649 4.582242 5.346689 4.211610 43 H 6.842894 5.655455 6.600207 8.272010 9.364256 44 H 7.148101 8.296814 3.768501 4.600374 6.604053 45 H 7.950623 6.661395 7.481464 9.248907 11.196130 46 H 5.532080 4.945071 4.343795 5.923249 9.467851 47 H 9.688524 8.460807 8.857884 10.691067 13.300741 48 H 7.839201 7.199003 6.447380 8.003403 11.901982 41 42 43 44 45 41 H 0.000000 42 H 6.128408 0.000000 43 H 10.430951 7.511375 0.000000 44 H 5.504383 4.168697 9.340399 0.000000 45 H 11.600740 9.309060 2.267564 10.392359 0.000000 46 H 8.400492 8.019961 4.773727 7.653233 4.295278 47 H 13.147820 11.269329 4.703292 11.666414 2.461428 48 H 10.446683 10.252959 6.322243 9.328141 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894069 0.0617517 0.0598292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7567878045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000004 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3373 2812. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 5 cycles NFock= 5 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 0.000000464 -0.000003049 -0.000001922 2 9 0.000000460 -0.000002432 -0.000000217 3 9 -0.000000554 0.000001244 0.000000391 4 8 -0.000000306 0.000001262 0.000000397 5 7 -0.000000894 -0.000001292 0.000002874 6 7 -0.000000320 -0.000000517 -0.000001197 7 7 -0.000000247 0.000000295 0.000003767 8 7 -0.000000195 -0.000001477 0.000005240 9 7 -0.000000728 0.000002613 -0.000000822 10 6 0.000000282 0.000000114 0.000000443 11 6 0.000000348 -0.000000500 -0.000001386 12 6 0.000000563 -0.000001356 0.000001294 13 6 -0.000000342 0.000000241 0.000000406 14 6 -0.000000080 0.000001036 -0.000002713 15 6 0.000000688 -0.000000745 -0.000002225 16 6 0.000000681 -0.000000775 0.000000248 17 6 -0.000000523 0.000001946 0.000000460 18 6 0.000000370 -0.000000865 -0.000001612 19 6 -0.000000513 -0.000000598 -0.000000428 20 6 -0.000000439 0.000002235 0.000000553 21 6 0.000000680 -0.000001622 0.000004016 22 6 0.000000712 -0.000002894 -0.000001738 23 6 0.000000244 0.000000985 0.000001004 24 6 0.000000296 -0.000000380 -0.000001440 25 6 -0.000000006 0.000000037 0.000005406 26 6 0.000000314 -0.000001094 -0.000001977 27 6 -0.000000226 0.000001409 -0.000001057 28 6 -0.000000002 -0.000000373 -0.000001844 29 6 -0.000000364 0.000002087 -0.000000781 30 6 -0.000000189 0.000001185 -0.000001096 31 6 0.000000083 0.000002354 -0.000001348 32 1 0.000000340 -0.000001562 -0.000001869 33 1 0.000000178 -0.000001371 0.000001807 34 1 0.000000241 -0.000002667 0.000000948 35 1 -0.000000257 0.000001993 -0.000002408 36 1 -0.000000152 0.000001472 -0.000002769 37 1 0.000000109 0.000000656 -0.000004098 38 1 -0.000000366 0.000001639 0.000001905 39 1 -0.000000575 0.000002916 0.000000837 40 1 0.000000448 -0.000001610 0.000000092 41 1 -0.000000700 0.000003490 0.000000938 42 1 0.000000220 -0.000003204 0.000003288 43 1 0.000000953 -0.000003747 -0.000002069 44 1 -0.000000670 0.000001043 0.000006205 45 1 0.000000580 -0.000002485 -0.000002297 46 1 -0.000000320 0.000001972 -0.000000734 47 1 0.000000349 -0.000001011 -0.000002001 48 1 -0.000000634 0.000003399 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000099 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= -2.73D-11 DEPred=-8.54D-11 R= 3.20D-01 Trust test= 3.20D-01 RLast= 3.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00095 0.00273 0.00347 0.00469 0.00570 Eigenvalues --- 0.00866 0.00974 0.01317 0.01492 0.01509 Eigenvalues --- 0.01620 0.01835 0.01947 0.02093 0.02110 Eigenvalues --- 0.02149 0.02155 0.02186 0.02192 0.02198 Eigenvalues --- 0.02204 0.02210 0.02218 0.02239 0.02261 Eigenvalues --- 0.02273 0.02281 0.02283 0.02313 0.02482 Eigenvalues --- 0.02506 0.02650 0.02809 0.02870 0.04069 Eigenvalues --- 0.04889 0.05130 0.05364 0.05638 0.05702 Eigenvalues --- 0.05730 0.05834 0.06715 0.07067 0.07109 Eigenvalues --- 0.07864 0.08443 0.08727 0.09248 0.12401 Eigenvalues --- 0.14239 0.15040 0.15390 0.15961 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16025 0.16045 0.16102 0.16269 0.17293 Eigenvalues --- 0.17745 0.19811 0.20528 0.21032 0.22095 Eigenvalues --- 0.22461 0.22754 0.23168 0.23768 0.24098 Eigenvalues --- 0.24254 0.24646 0.24908 0.25002 0.25078 Eigenvalues --- 0.25459 0.25970 0.26083 0.27119 0.27821 Eigenvalues --- 0.28389 0.29065 0.29934 0.31050 0.31624 Eigenvalues --- 0.32564 0.33813 0.34089 0.34132 0.34561 Eigenvalues --- 0.34571 0.34655 0.34911 0.34992 0.35156 Eigenvalues --- 0.35471 0.35495 0.35528 0.35626 0.35673 Eigenvalues --- 0.35706 0.35772 0.35922 0.36188 0.36422 Eigenvalues --- 0.37433 0.40028 0.40942 0.42039 0.42581 Eigenvalues --- 0.43004 0.43524 0.44350 0.46078 0.46114 Eigenvalues --- 0.46534 0.46828 0.47355 0.47496 0.47670 Eigenvalues --- 0.48101 0.49127 0.49640 0.50401 0.52379 Eigenvalues --- 0.52893 0.53302 0.55099 0.56590 0.60560 Eigenvalues --- 0.63473 0.66047 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.44104137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61118 0.38882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 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3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02122 0.00000 0.00001 0.00000 0.00001 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00001 0.00000 0.00001 -3.12044 D105 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D108 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D111 3.12428 -0.00000 -0.00001 -0.00000 -0.00001 3.12427 D112 -0.01073 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.788435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551667 2.612933 2 9 0 -3.555102 -0.922805 1.741022 3 9 0 -6.939258 -0.986339 -1.489689 4 8 0 -0.783663 0.305894 -1.222787 5 7 0 -2.202657 2.004551 0.783895 6 7 0 1.568930 -1.037421 0.238782 7 7 0 -1.993808 2.742332 -0.326042 8 7 0 -3.828336 3.466539 0.764723 9 7 0 8.696015 0.782070 -1.730435 10 6 0 -1.506524 -0.179909 -0.117328 11 6 0 -0.867714 -1.538438 0.290337 12 6 0 -1.386791 0.833839 1.046041 13 6 0 -2.976341 -0.397636 -0.489753 14 6 0 -0.783186 -2.491325 -0.904682 15 6 0 0.498402 -1.350274 0.899348 16 6 0 -3.934560 -0.763539 0.453686 17 6 0 -3.420675 -0.238469 -1.802997 18 6 0 2.668654 -0.933055 1.066938 19 6 0 -5.270124 -0.967432 0.153966 20 6 0 -4.752582 -0.434096 -2.157531 21 6 0 -3.305235 2.438820 1.412664 22 6 0 2.415549 -1.174337 2.389862 23 6 0 -5.652261 -0.795297 -1.167869 24 6 0 3.973393 -0.574189 0.479871 25 6 0 -2.992456 3.607961 -0.292959 26 6 0 5.157642 -0.666642 1.223333 27 6 0 4.033523 -0.131413 -0.847781 28 6 0 6.374787 -0.316674 0.660813 29 6 0 5.246257 0.219561 -1.421615 30 6 0 6.420268 0.128634 -0.665911 31 6 0 7.680868 0.490579 -1.255538 32 1 0 -1.519943 -1.970052 1.056751 33 1 0 -0.342295 1.143728 1.130155 34 1 0 -1.717406 0.407337 1.992955 35 1 0 -0.124242 -2.073190 -1.666325 36 1 0 -1.773023 -2.650714 -1.338330 37 1 0 -0.383657 -3.455796 -0.584246 38 1 0 -1.025753 1.241041 -1.342345 39 1 0 -2.695440 0.037635 -2.559357 40 1 0 -5.980281 -1.247152 0.921832 41 1 0 -5.094471 -0.311546 -3.178029 42 1 0 -3.673149 1.985851 2.322837 43 1 0 3.094750 -1.143908 3.228892 44 1 0 -3.114146 4.364728 -1.054512 45 1 0 5.135023 -1.025799 2.246405 46 1 0 3.116506 -0.064180 -1.421059 47 1 0 7.289135 -0.391403 1.238446 48 1 0 5.289839 0.564413 -2.448589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444221 0.000000 3 F 8.739885 4.679107 0.000000 4 O 4.531814 4.239662 6.295431 0.000000 5 N 4.975183 3.363720 6.045659 2.987600 0.000000 6 N 2.561260 5.340933 8.682136 3.078209 4.876024 7 N 5.885890 4.488165 6.301947 2.864408 1.349036 8 N 7.044490 4.504903 5.881184 4.817666 2.186460 9 N 9.345424 12.847080 15.736803 9.505195 11.251549 10 C 3.802657 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351138 2.387084 3.818173 12 C 3.569624 2.875825 6.369684 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953374 4.140474 6.364310 2.815249 5.007903 15 C 1.744671 4.161975 7.820405 2.981616 4.308584 16 C 5.224511 1.351514 3.585325 3.725909 3.281897 17 C 6.219248 3.611988 3.610803 2.754416 3.634105 18 C 2.535090 6.260162 9.942392 4.323925 5.695552 19 C 6.535726 2.337101 2.342641 4.862627 4.317273 20 C 7.373147 4.107494 2.352134 4.144111 4.593594 21 C 5.819579 3.386854 5.775941 4.225317 1.341499 22 C 1.715362 6.011067 10.129100 5.047501 5.832005 23 C 7.479769 3.588312 1.340308 4.991882 4.852659 24 C 3.981171 7.641353 11.096621 5.128662 6.699696 25 C 7.008953 4.998149 6.173897 4.080073 2.086701 26 C 4.698798 8.731869 12.401520 6.498341 7.842345 27 C 4.972763 8.057011 11.024739 4.851510 6.790777 28 C 6.074041 10.006844 13.503218 7.428252 8.886831 29 C 6.290232 9.421846 12.245228 6.033814 7.970996 30 C 6.756129 10.315370 13.431259 7.227596 8.942921 31 C 8.189865 11.714266 14.696401 8.466608 10.204678 32 H 2.789595 2.388896 6.068033 3.304289 4.042031 33 H 3.266885 3.868571 7.410849 2.536357 2.078908 34 H 3.216432 2.282515 6.429532 3.350099 2.061162 35 H 4.400098 4.970332 6.903397 2.508307 5.191470 36 H 4.818930 3.955235 5.429828 3.119890 5.134190 37 H 3.892180 4.677711 7.063565 3.836411 5.915738 38 H 5.159665 4.537289 6.320797 0.973346 2.547341 39 H 6.418625 4.489401 4.494742 2.348036 3.910105 40 H 6.953082 2.580265 2.608275 5.832339 4.986285 41 H 8.325530 5.190410 2.590189 4.773601 5.424365 42 H 5.676762 2.968624 5.834102 4.872662 2.128624 43 H 2.451553 6.817857 11.089236 6.079593 6.629730 44 H 7.964969 5.997288 6.592024 4.683333 3.127457 45 H 4.424565 8.705418 12.639155 6.988530 8.072392 46 H 4.904318 7.432789 10.098192 3.922701 6.118412 47 H 6.775133 10.868875 14.499788 8.468409 9.800068 48 H 7.116332 9.899375 12.364268 6.201358 8.286160 6 7 8 9 10 6 N 0.000000 7 N 5.224812 0.000000 8 N 7.049309 2.253827 0.000000 9 N 7.614703 10.958433 13.049580 0.000000 10 C 3.212563 2.969933 4.411962 10.373973 0.000000 11 C 2.488154 4.469117 5.834391 10.046551 1.555593 12 C 3.590205 2.427639 3.601582 10.458225 1.547724 13 C 4.647534 3.294172 4.151079 11.797240 1.531818 14 C 2.992290 5.402925 6.896085 10.062417 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534385 16 C 5.514490 4.082355 4.242827 12.910876 2.561648 17 C 5.450078 3.619740 4.526197 12.159808 2.551252 18 C 1.380626 6.098149 7.852302 6.862654 4.404751 19 C 6.839938 4.972625 4.702326 14.200871 3.854669 20 C 6.787329 4.588559 4.960720 13.510227 3.842386 21 C 6.100798 2.198877 1.322750 12.516145 3.526185 22 C 2.315741 6.492985 7.947635 7.761999 4.759994 23 C 7.360903 5.158272 5.022436 14.445677 4.320819 24 C 2.460518 6.874322 8.790654 5.387768 5.526445 25 C 6.532119 1.322009 1.355502 12.110836 4.072690 26 C 3.739742 8.072478 9.901581 4.831520 6.815085 27 C 2.841775 6.697712 8.795126 4.832428 5.588205 28 C 4.877893 8.964640 10.882426 3.509046 7.920812 29 C 4.226068 7.744882 9.882872 3.508934 6.889179 30 C 5.070861 8.817233 10.873003 2.595999 7.951740 31 C 6.474840 9.976658 12.058174 1.158023 9.281877 32 H 3.328665 4.933885 5.913584 10.941132 2.140853 33 H 3.033932 2.720945 4.204934 9.487087 2.159550 34 H 3.995554 3.302476 3.914498 11.065414 2.200596 35 H 2.751196 5.336749 7.093582 9.271113 2.809735 36 H 4.032201 5.491668 6.787335 11.024450 2.768888 37 H 3.215355 6.409060 7.848837 10.085320 3.494321 38 H 3.797859 2.055207 4.152956 9.740330 1.936726 39 H 5.212502 3.577061 4.908191 11.445809 2.724766 40 H 7.582950 5.776256 5.184055 15.051442 4.715227 41 H 7.523457 5.203278 5.605561 13.909314 4.717900 42 H 6.400223 3.226300 2.155050 13.071890 3.916528 43 H 3.358605 7.323513 8.675106 7.725185 5.770460 44 H 7.265469 2.101903 2.150913 12.360106 4.910855 45 H 4.092396 8.463837 10.135003 5.635983 7.100205 46 H 2.469263 5.932190 8.091628 5.651793 4.804739 47 H 5.842723 9.921742 11.777363 3.488639 8.902049 48 H 4.861378 7.893038 10.093999 3.487858 7.223527 11 12 13 14 15 11 C 0.000000 12 C 2.543271 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060331 0.000000 15 C 1.507505 2.888913 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842079 4.493776 17 C 3.548180 3.661087 1.395485 3.583110 4.888552 18 C 3.670899 4.423685 5.880130 4.269742 2.216338 19 C 4.441380 4.372717 2.449588 4.855471 5.829069 20 C 4.722693 4.816543 2.436769 4.643052 6.144650 21 C 4.797886 2.528004 3.431159 6.003096 5.393364 22 C 3.914127 4.505153 6.161811 4.777069 2.434757 23 C 5.056729 5.074419 2.789001 5.162719 6.512453 24 C 4.939840 5.570876 7.019269 5.312009 3.585224 25 C 5.598231 3.473736 4.010461 6.515856 6.179950 26 C 6.159175 6.716582 8.316772 6.568969 4.720259 27 C 5.224668 5.822205 7.024048 5.364057 4.127368 28 C 7.354167 7.855836 9.421992 7.643066 5.971359 29 C 6.588018 7.103800 8.298217 6.631011 5.513019 30 C 7.537123 8.023606 9.412983 7.668830 6.301246 31 C 8.921036 9.361491 10.721541 8.980816 7.721405 32 H 1.095026 2.807071 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189100 2.641986 34 H 2.721567 1.089888 2.897712 4.203726 3.032322 35 H 2.160379 4.171544 3.510879 1.090479 2.737329 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722554 38 H 3.227403 2.449602 2.686441 3.765759 3.750086 39 H 3.734346 3.917321 2.133453 3.576353 4.908111 40 H 5.159648 5.044413 3.426063 5.647470 6.479542 41 H 5.603597 5.735989 3.423553 5.339168 6.998870 42 H 4.941876 2.860904 3.751962 6.230078 5.527919 43 H 4.948928 5.362884 7.158449 5.825836 3.494337 44 H 6.457744 4.456822 4.797714 7.243017 7.037707 45 H 6.334182 6.887175 8.583436 6.863113 4.839226 46 H 4.579992 5.212744 6.172625 4.622259 3.727304 47 H 8.291489 8.764127 10.409933 8.611913 6.866475 48 H 7.059685 7.540717 8.549403 6.971572 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401587 4.185891 6.868509 4.128882 4.805700 22 C 6.651422 7.246891 1.368359 8.006972 8.521082 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745737 1.475051 9.257616 9.116916 25 C 4.533768 4.154349 7.383652 5.130472 4.786742 26 C 9.125234 9.106566 2.508086 10.486769 10.473627 27 C 8.098379 7.515915 2.484280 9.394693 8.888347 28 C 10.321105 10.100869 3.778926 11.674087 11.479337 29 C 9.421817 8.687402 3.763702 10.699797 10.047170 30 C 10.453322 9.913218 4.266680 11.770251 11.286017 31 C 11.807304 11.138917 5.704639 13.108801 12.500372 32 H 2.765816 3.845688 4.315068 3.985489 4.810480 33 H 4.123062 4.471049 3.658257 5.449168 5.722678 34 H 2.942120 4.210397 4.678855 4.230091 5.210262 35 H 4.552819 3.775097 4.070738 5.569224 4.934516 36 H 3.383044 2.957972 5.335182 4.158136 3.802927 37 H 4.575420 4.589121 4.290365 5.533034 5.540163 38 H 3.962982 2.852508 4.917315 5.013081 4.166518 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334848 4.694023 7.093361 3.997026 5.205287 43 H 7.566879 8.281938 2.213608 8.913890 9.544528 44 H 5.408037 4.673715 8.124521 5.877125 5.189396 45 H 9.248782 9.498291 2.735456 10.613614 10.840180 46 H 7.329482 6.550648 2.673134 8.580916 7.912129 47 H 11.257249 11.134352 4.655281 12.619148 12.511492 48 H 9.760952 8.771229 4.633783 10.983289 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836460 0.000000 23 C 4.756806 8.825570 0.000000 24 C 7.932639 2.536755 9.768171 0.000000 25 C 2.091380 7.701586 5.218114 8.161538 0.000000 26 C 9.016653 3.022850 11.071965 1.401331 9.327137 27 C 8.097720 3.766678 9.713785 1.400830 7.978416 28 C 10.092613 4.404630 12.174688 2.421930 10.200866 29 C 9.278268 4.948052 10.948608 2.421955 8.979505 30 C 10.209938 5.203197 12.118233 2.791769 10.042121 31 C 11.472114 6.616984 13.395279 4.229745 11.160846 32 H 4.769916 4.230655 4.837875 5.697189 5.924883 33 H 3.245933 3.816542 6.102169 4.690339 3.888579 34 H 2.642889 4.443033 5.188470 5.969758 4.134628 35 H 6.321165 4.869407 5.695654 4.862486 6.510628 36 H 5.984897 5.798555 4.303500 6.374881 6.461488 37 H 6.875301 4.678239 5.931026 5.331030 7.535738 38 H 3.771046 5.621919 5.057835 5.622010 3.251376 39 H 4.681292 7.217052 3.372359 7.354221 4.239341 40 H 4.580740 8.523518 2.163012 9.986182 5.828802 41 H 5.642725 9.388621 2.141469 9.781379 5.301381 42 H 1.081183 6.860285 4.882285 8.271635 3.152297 43 H 7.556085 1.079913 9.796083 2.941719 8.487507 44 H 3.135697 8.551169 5.751586 8.773851 1.080495 45 H 9.161696 2.727304 11.317063 2.161939 9.694124 46 H 7.452097 4.030746 8.802836 2.146602 7.216415 47 H 10.967278 5.068588 13.169405 3.406316 11.137829 48 H 9.607183 5.890281 11.100388 3.406658 9.083300 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152139 8.075716 7.531146 8.391603 33 H 5.790979 4.968501 6.890011 6.212691 7.070257 34 H 7.000860 6.436864 8.233005 7.758037 8.565569 35 H 6.182782 4.661279 7.123081 5.844557 6.977067 36 H 7.650672 6.348503 8.708106 7.583911 8.677957 37 H 6.461634 5.534659 7.555184 6.775349 7.690787 38 H 6.961058 5.265406 7.823497 6.355140 7.558984 39 H 8.745035 6.945287 9.631409 8.024843 9.310722 40 H 11.157115 10.229989 12.392805 11.561926 12.577254 41 H 11.162612 9.422461 12.094651 10.502272 11.793799 42 H 9.285876 8.598164 10.441501 9.833438 10.689197 43 H 2.916432 4.304149 4.247115 5.302381 5.277113 44 H 9.946143 8.446727 10.719035 9.338818 10.440333 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395790 3.329845 0.000000 34 H 9.944204 2.562703 1.782589 0.000000 35 H 8.225654 3.061660 4.268069 4.699098 0.000000 36 H 9.962461 2.502750 4.747440 4.522413 1.777525 37 H 9.003392 2.488263 4.908819 4.831630 1.774765 38 H 8.739335 4.038688 2.567069 3.506804 3.449901 39 H 10.467706 4.299864 4.513671 4.670843 3.444437 40 H 13.942296 4.520553 6.127527 4.696460 6.455547 41 H 12.944058 5.784570 6.577343 6.217752 5.485601 42 H 11.998096 4.678508 3.636791 2.534849 6.707010 43 H 6.619225 5.166827 4.631550 5.204877 5.932000 44 H 11.470910 6.865009 4.778156 5.186414 7.124650 45 H 4.587410 6.826088 5.996156 7.005277 6.638249 46 H 4.600929 5.591829 4.464420 5.936710 3.820828 47 H 2.674192 8.951257 7.785055 9.073315 8.137829 48 H 2.673171 8.067468 6.698056 8.297799 6.072986 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800758 0.000000 39 H 3.093376 4.631356 2.391058 0.000000 40 H 4.977885 6.202305 5.988735 4.955757 0.000000 41 H 4.459620 6.229429 4.725963 2.502005 4.297544 42 H 6.205832 6.991668 4.582249 5.346707 4.211648 43 H 6.842894 5.655454 6.600207 8.272011 9.364260 44 H 7.148118 8.296826 3.768509 4.600393 6.604079 45 H 7.950584 6.661329 7.481501 9.248913 11.196137 46 H 5.532133 4.945145 4.343743 5.923243 9.467845 47 H 9.688497 8.460759 8.857918 10.691077 13.300750 48 H 7.839243 7.199056 6.447348 8.003402 11.901979 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.430954 7.511377 0.000000 44 H 5.504412 4.168696 9.340397 0.000000 45 H 11.600741 9.309123 2.267586 10.392432 0.000000 46 H 8.400492 8.019900 4.773713 7.653144 4.295278 47 H 13.147826 11.269379 4.703297 11.666478 2.461430 48 H 10.446687 10.252909 6.322228 9.328066 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553593115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000757 -0.000003186 -0.000001950 2 9 0.000000468 -0.000002413 -0.000000226 3 9 -0.000000301 0.000001272 0.000000502 4 8 -0.000000330 0.000001420 0.000000677 5 7 0.000000053 -0.000001181 0.000003076 6 7 0.000000175 -0.000000204 -0.000001562 7 7 -0.000000262 0.000000315 0.000004011 8 7 -0.000000161 -0.000001254 0.000005232 9 7 -0.000000429 0.000002755 -0.000000975 10 6 -0.000000066 0.000000036 0.000000233 11 6 0.000000210 -0.000000520 -0.000001579 12 6 0.000000155 -0.000001397 0.000001412 13 6 -0.000000069 0.000000354 0.000000338 14 6 -0.000000028 0.000001077 -0.000002742 15 6 0.000000232 -0.000001065 -0.000001650 16 6 0.000000178 -0.000000872 0.000000080 17 6 -0.000000384 0.000001932 0.000000645 18 6 0.000000372 -0.000001145 -0.000001636 19 6 0.000000113 -0.000000609 0.000000161 20 6 -0.000000476 0.000002260 0.000000681 21 6 0.000000128 -0.000001996 0.000003836 22 6 0.000000623 -0.000002719 -0.000001903 23 6 -0.000000193 0.000000978 0.000000454 24 6 0.000000132 -0.000000299 -0.000001526 25 6 -0.000000300 0.000000062 0.000005152 26 6 0.000000294 -0.000001154 -0.000001892 27 6 -0.000000210 0.000001305 -0.000000897 28 6 0.000000223 -0.000000341 -0.000001770 29 6 -0.000000351 0.000002135 -0.000000888 30 6 -0.000000185 0.000001255 -0.000001197 31 6 -0.000000341 0.000002106 -0.000001066 32 1 0.000000402 -0.000001450 -0.000001965 33 1 0.000000173 -0.000001423 0.000001590 34 1 0.000000426 -0.000002590 0.000001015 35 1 -0.000000240 0.000001997 -0.000002404 36 1 -0.000000114 0.000001486 -0.000002723 37 1 0.000000125 0.000000659 -0.000004027 38 1 -0.000000377 0.000001547 0.000001860 39 1 -0.000000611 0.000002897 0.000000773 40 1 0.000000306 -0.000001602 -0.000000033 41 1 -0.000000715 0.000003482 0.000000910 42 1 0.000000388 -0.000003160 0.000003393 43 1 0.000000825 -0.000003737 -0.000002032 44 1 -0.000000581 0.000001036 0.000006171 45 1 0.000000594 -0.000002378 -0.000002356 46 1 -0.000000331 0.000001941 -0.000000707 47 1 0.000000309 -0.000000968 -0.000002068 48 1 -0.000000604 0.000003355 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001692 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 0.000000028 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= -3.37D-11 DEPred=-4.79D-11 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00086 0.00269 0.00347 0.00470 0.00580 Eigenvalues --- 0.00869 0.00975 0.01325 0.01496 0.01508 Eigenvalues --- 0.01614 0.01835 0.01950 0.02093 0.02110 Eigenvalues --- 0.02149 0.02155 0.02186 0.02192 0.02198 Eigenvalues --- 0.02203 0.02210 0.02217 0.02239 0.02264 Eigenvalues --- 0.02274 0.02282 0.02283 0.02313 0.02491 Eigenvalues --- 0.02508 0.02640 0.02818 0.02871 0.04066 Eigenvalues --- 0.04887 0.05160 0.05369 0.05639 0.05708 Eigenvalues --- 0.05731 0.05838 0.06712 0.07113 0.07180 Eigenvalues --- 0.07865 0.08458 0.08764 0.09245 0.12445 Eigenvalues --- 0.14207 0.15045 0.15513 0.15965 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16030 0.16045 0.16101 0.16276 0.17309 Eigenvalues --- 0.17712 0.19815 0.20527 0.21022 0.22097 Eigenvalues --- 0.22461 0.22757 0.23168 0.23779 0.24108 Eigenvalues --- 0.24253 0.24633 0.24904 0.24999 0.25086 Eigenvalues --- 0.25418 0.25968 0.26122 0.27067 0.27831 Eigenvalues --- 0.28457 0.29051 0.29916 0.31120 0.31626 Eigenvalues --- 0.32607 0.33821 0.34128 0.34158 0.34564 Eigenvalues --- 0.34573 0.34665 0.34906 0.35016 0.35191 Eigenvalues --- 0.35472 0.35495 0.35539 0.35625 0.35673 Eigenvalues --- 0.35702 0.35765 0.35923 0.36190 0.36447 Eigenvalues --- 0.37419 0.40036 0.40999 0.42040 0.42562 Eigenvalues --- 0.42986 0.43499 0.44336 0.46088 0.46135 Eigenvalues --- 0.46576 0.46844 0.47360 0.47509 0.47668 Eigenvalues --- 0.48094 0.49295 0.49652 0.50397 0.52371 Eigenvalues --- 0.52894 0.53306 0.55113 0.56587 0.60555 Eigenvalues --- 0.63620 0.66077 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.43699545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82024 0.17976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 -0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 -0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 -0.00000 0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 -0.00000 0.00000 2.06694 A52 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.332649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551661 2.612936 2 9 0 -3.555105 -0.922812 1.741020 3 9 0 -6.939252 -0.986337 -1.489701 4 8 0 -0.783659 0.305902 -1.222776 5 7 0 -2.202664 2.004552 0.783904 6 7 0 1.568932 -1.037419 0.238784 7 7 0 -1.993807 2.742340 -0.326027 8 7 0 -3.828357 3.466524 0.764716 9 7 0 8.696017 0.782055 -1.730447 10 6 0 -1.506523 -0.179905 -0.117321 11 6 0 -0.867713 -1.538434 0.290342 12 6 0 -1.386796 0.833841 1.046051 13 6 0 -2.976338 -0.397633 -0.489752 14 6 0 -0.783185 -2.491319 -0.904679 15 6 0 0.498404 -1.350269 0.899351 16 6 0 -3.934560 -0.763541 0.453683 17 6 0 -3.420670 -0.238461 -1.802997 18 6 0 2.668657 -0.933053 1.066939 19 6 0 -5.270122 -0.967435 0.153958 20 6 0 -4.752576 -0.434088 -2.157534 21 6 0 -3.305255 2.438807 1.412659 22 6 0 2.415552 -1.174332 2.389863 23 6 0 -5.652257 -0.795295 -1.167877 24 6 0 3.973396 -0.574190 0.479869 25 6 0 -2.992463 3.607959 -0.292954 26 6 0 5.157645 -0.666633 1.223333 27 6 0 4.033526 -0.131426 -0.847787 28 6 0 6.374789 -0.316669 0.660810 29 6 0 5.246259 0.219544 -1.421623 30 6 0 6.420270 0.128626 -0.665918 31 6 0 7.680870 0.490567 -1.255547 32 1 0 -1.519941 -1.970048 1.056755 33 1 0 -0.342302 1.143732 1.130169 34 1 0 -1.717414 0.407336 1.992962 35 1 0 -0.124242 -2.073183 -1.666322 36 1 0 -1.773023 -2.650709 -1.338325 37 1 0 -0.383654 -3.455790 -0.584244 38 1 0 -1.025749 1.241050 -1.342332 39 1 0 -2.695433 0.037647 -2.559353 40 1 0 -5.980281 -1.247159 0.921822 41 1 0 -5.094461 -0.311534 -3.178033 42 1 0 -3.673177 1.985830 2.322825 43 1 0 3.094755 -1.143904 3.228893 44 1 0 -3.114150 4.364729 -1.054505 45 1 0 5.135026 -1.025780 2.246409 46 1 0 3.116509 -0.064200 -1.421066 47 1 0 7.289137 -0.391391 1.238445 48 1 0 5.289842 0.564385 -2.448601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531810 4.239662 6.295431 0.000000 5 N 4.975184 3.363722 6.045657 2.987599 0.000000 6 N 2.561260 5.340936 8.682135 3.078207 4.876030 7 N 5.885886 4.488170 6.301952 2.864409 1.349036 8 N 7.044493 4.504897 5.881159 4.817659 2.186460 9 N 9.345425 12.847086 15.736798 9.505194 11.251564 10 C 3.802657 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387083 3.818173 12 C 3.569623 2.875826 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140468 6.364306 2.815251 5.007902 15 C 1.744671 4.161978 7.820406 2.981613 4.308587 16 C 5.224516 1.351514 3.585325 3.725909 3.281897 17 C 6.219249 3.611988 3.610803 2.754417 3.634102 18 C 2.535090 6.260168 9.942393 4.323921 5.695560 19 C 6.535732 2.337101 2.342641 4.862627 4.317272 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819584 3.386846 5.775920 4.225311 1.341499 22 C 1.715362 6.011074 10.129103 5.047496 5.832009 23 C 7.479773 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641359 11.096620 5.128659 6.699706 25 C 7.008952 4.998150 6.173889 4.080069 2.086701 26 C 4.698798 8.731874 12.401519 6.498336 7.842351 27 C 4.972763 8.057017 11.024735 4.851510 6.790794 28 C 6.074041 10.006850 13.503216 7.428248 8.886839 29 C 6.290232 9.421852 12.245223 6.033814 7.971014 30 C 6.756130 10.315376 13.431255 7.227594 8.942934 31 C 8.189865 11.714273 14.696396 8.466607 10.204693 32 H 2.789596 2.388894 6.068037 3.304289 4.042030 33 H 3.266882 3.868572 7.410848 2.536357 2.078908 34 H 3.216435 2.282515 6.429531 3.350099 2.061162 35 H 4.400099 4.970327 6.903390 2.508308 5.191470 36 H 4.818931 3.955225 5.429823 3.119894 5.134189 37 H 3.892182 4.677706 7.063563 3.836412 5.915738 38 H 5.159659 4.537290 6.320798 0.973346 2.547340 39 H 6.418625 4.489401 4.494741 2.348037 3.910102 40 H 6.953089 2.580265 2.608275 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424361 42 H 5.676771 2.968609 5.834071 4.872655 2.128624 43 H 2.451552 6.817865 11.089240 6.079588 6.629735 44 H 7.964966 5.997290 6.592019 4.683329 3.127458 45 H 4.424565 8.705423 12.639156 6.988524 8.072393 46 H 4.904318 7.432795 10.098188 3.922705 6.118434 47 H 6.775133 10.868881 14.499786 8.468404 9.800073 48 H 7.116333 9.899382 12.364262 6.201361 8.286182 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049314 2.253827 0.000000 9 N 7.614702 10.958441 13.049603 0.000000 10 C 3.212564 2.969935 4.411954 10.373975 0.000000 11 C 2.488154 4.469118 5.834385 10.046550 1.555593 12 C 3.590212 2.427638 3.601581 10.458237 1.547724 13 C 4.647534 3.294177 4.151064 11.797240 1.531818 14 C 2.992288 5.402928 6.896074 10.062412 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514491 4.082361 4.242814 12.910877 2.561648 17 C 5.450076 3.619744 4.526176 12.159803 2.551252 18 C 1.380626 6.098150 7.852312 6.862654 4.404752 19 C 6.839938 4.972631 4.702308 14.200871 3.854669 20 C 6.787327 4.588564 4.960695 13.510220 3.842386 21 C 6.100806 2.198877 1.322750 12.516168 3.526178 22 C 2.315741 6.492983 7.947644 7.762000 4.759994 23 C 7.360902 5.158277 5.022412 14.445673 4.320819 24 C 2.460518 6.874325 8.790668 5.387768 5.526447 25 C 6.532121 1.322008 1.355502 12.110850 4.072687 26 C 3.739743 8.072476 9.901593 4.831520 6.815086 27 C 2.841774 6.697724 8.795147 4.832428 5.588209 28 C 4.877894 8.964640 10.882441 3.509046 7.920813 29 C 4.226067 7.744894 9.882895 3.508934 6.889183 30 C 5.070861 8.817240 10.873023 2.595999 7.951742 31 C 6.474840 9.976666 12.058196 1.158023 9.281879 32 H 3.328665 4.933887 5.913577 10.941131 2.140853 33 H 3.033942 2.720941 4.204937 9.487104 2.159551 34 H 3.995563 3.302476 3.914499 11.065429 2.200596 35 H 2.751195 5.336752 7.093572 9.271109 2.809734 36 H 4.032200 5.491672 6.787320 11.024446 2.768888 37 H 3.215352 6.409062 7.848828 10.085313 3.494321 38 H 3.797857 2.055208 4.152950 9.740331 1.936726 39 H 5.212499 3.577064 4.908171 11.445801 2.724767 40 H 7.582952 5.776262 5.184039 15.051444 4.715226 41 H 7.523454 5.203282 5.605534 13.909304 4.717900 42 H 6.400232 3.226300 2.155050 13.071919 3.916518 43 H 3.358605 7.323510 8.675119 7.725186 5.770459 44 H 7.265470 2.101903 2.150913 12.360117 4.910852 45 H 4.092398 8.463830 10.135011 5.635983 7.100204 46 H 2.469261 5.932209 8.091651 5.651793 4.804744 47 H 5.842724 9.921738 11.777376 3.488639 8.902049 48 H 4.861377 7.893056 10.094026 3.487858 7.223532 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842073 4.493778 17 C 3.548180 3.661086 1.395485 3.583109 4.888552 18 C 3.670899 4.423692 5.880131 4.269741 2.216338 19 C 4.441379 4.372717 2.449588 4.855465 5.829071 20 C 4.722694 4.816542 2.436770 4.643050 6.144650 21 C 4.797880 2.528004 3.431144 6.003086 5.393367 22 C 3.914127 4.505157 6.161812 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162716 6.512454 24 C 4.939840 5.570886 7.019269 5.312007 3.585224 25 C 5.598228 3.473735 4.010456 6.515851 6.179950 26 C 6.159175 6.716588 8.316772 6.568970 4.720259 27 C 5.224667 5.822220 7.024048 5.364050 4.127367 28 C 7.354168 7.855844 9.421992 7.643065 5.971359 29 C 6.588016 7.103816 8.298217 6.631003 5.513018 30 C 7.537123 8.023618 9.412982 7.668826 6.301246 31 C 8.921036 9.361504 10.721541 8.980812 7.721405 32 H 1.095026 2.807069 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189103 2.641989 34 H 2.721567 1.089888 2.897712 4.203726 3.032327 35 H 2.160379 4.171546 3.510874 1.090479 2.737329 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449602 2.686443 3.765762 3.750083 39 H 3.734348 3.917320 2.133454 3.576355 4.908110 40 H 5.159648 5.044413 3.426063 5.647464 6.479545 41 H 5.603598 5.735988 3.423553 5.339167 6.998870 42 H 4.941868 2.860904 3.751942 6.230065 5.527923 43 H 4.948927 5.362888 7.158450 5.825835 3.494337 44 H 6.457741 4.456822 4.797711 7.243014 7.037706 45 H 6.334184 6.887177 8.583436 6.863117 4.839227 46 H 4.579990 5.212763 6.172626 4.622248 3.727303 47 H 8.291490 8.764132 10.409932 8.611914 6.866476 48 H 7.059683 7.540735 8.549404 6.971562 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401573 4.185872 6.868522 4.128864 4.805679 22 C 6.651426 7.246890 1.368359 8.006977 8.521083 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910266 7.745734 1.475051 9.257618 9.116913 25 C 4.533765 4.154340 7.383657 5.130467 4.786732 26 C 9.125236 9.106562 2.508086 10.486771 10.473624 27 C 8.098381 7.515911 2.484279 9.394694 8.888342 28 C 10.321108 10.100865 3.778926 11.674089 11.479333 29 C 9.421819 8.687397 3.763702 10.699797 10.047164 30 C 10.453324 9.913214 4.266680 11.770252 11.286012 31 C 11.807306 11.138912 5.704639 13.108802 12.500366 32 H 2.765817 3.845692 4.315069 3.985491 4.810485 33 H 4.123063 4.471048 3.658266 5.449168 5.722677 34 H 2.942120 4.210397 4.678865 4.230091 5.210261 35 H 4.552813 3.775092 4.070737 5.569217 4.934510 36 H 3.383036 2.957972 5.335181 4.158128 3.802926 37 H 4.575416 4.589121 4.290363 5.533030 5.540163 38 H 3.962983 2.852509 4.917311 5.013083 4.166519 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334825 4.694000 7.093377 3.996998 5.205260 43 H 7.566884 8.281938 2.213608 8.913895 9.544529 44 H 5.408036 4.673708 8.124523 5.877123 5.189389 45 H 9.248785 9.498289 2.735456 10.613617 10.840179 46 H 7.329484 6.550645 2.673134 8.580916 7.912124 47 H 11.257252 11.134348 4.655281 12.619149 12.511488 48 H 9.760954 8.771224 4.633783 10.983289 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756785 8.825572 0.000000 24 C 7.932655 2.536755 9.768170 0.000000 25 C 2.091380 7.701588 5.218107 8.161546 0.000000 26 C 9.016667 3.022850 11.071965 1.401331 9.327139 27 C 8.097742 3.766679 9.713782 1.400830 7.978432 28 C 10.092630 4.404630 12.174687 2.421930 10.200872 29 C 9.278291 4.948052 10.948604 2.421956 8.979522 30 C 10.209959 5.203198 12.118230 2.791769 10.042132 31 C 11.472136 6.616984 13.395275 4.229745 11.160859 32 H 4.769908 4.230656 4.837879 5.697189 5.924881 33 H 3.245938 3.816545 6.102169 4.690351 3.888579 34 H 2.642890 4.443041 5.188469 5.969770 4.134629 35 H 6.321157 4.869408 5.695647 4.862484 6.510623 36 H 5.984883 5.798555 4.303495 6.374879 6.461483 37 H 6.875293 4.678239 5.931023 5.331026 7.535734 38 H 3.771041 5.621914 5.057837 5.622007 3.251372 39 H 4.681275 7.217050 3.372359 7.354216 4.239330 40 H 4.580724 8.523525 2.163012 9.986185 5.828800 41 H 5.642703 9.388621 2.141469 9.781374 5.301369 42 H 1.081183 6.860303 4.882255 8.271655 3.152297 43 H 7.556100 1.079913 9.796087 2.941720 8.487510 44 H 3.135697 8.551169 5.751581 8.773855 1.080495 45 H 9.161706 2.727303 11.317064 2.161939 9.694121 46 H 7.452121 4.030747 8.802833 2.146602 7.216436 47 H 10.967293 5.068588 13.169404 3.406316 11.137831 48 H 9.607210 5.890282 11.100383 3.406659 9.083322 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805643 6.152138 8.075716 7.531144 8.391602 33 H 5.790986 4.968521 6.890020 6.212711 7.070272 34 H 7.000869 6.436880 8.233016 7.758054 8.565584 35 H 6.182784 4.661272 7.123081 5.844550 6.977064 36 H 7.650673 6.348497 8.708106 7.583904 8.677954 37 H 6.461634 5.534648 7.555183 6.775338 7.690780 38 H 6.961052 5.265409 7.823492 6.355144 7.558983 39 H 8.745030 6.945281 9.631402 8.024836 9.310715 40 H 11.157119 10.229991 12.392808 11.561927 12.577257 41 H 11.162607 9.422454 12.094645 10.502263 11.793791 42 H 9.285896 8.598188 10.441524 9.833464 10.689222 43 H 2.916431 4.304151 4.247115 5.302382 5.277114 44 H 9.946142 8.446740 10.719037 9.338832 10.440342 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395806 3.329843 0.000000 34 H 9.944218 2.562701 1.782589 0.000000 35 H 8.225651 3.061660 4.268074 4.699099 0.000000 36 H 9.962457 2.502750 4.747442 4.522411 1.777525 37 H 9.003384 2.488263 4.908821 4.831630 1.774765 38 H 8.739335 4.038688 2.567067 3.506803 3.449902 39 H 10.467698 4.299868 4.513671 4.670842 3.444435 40 H 13.942298 4.520555 6.127527 4.696460 6.455540 41 H 12.944049 5.784575 6.577342 6.217750 5.485595 42 H 11.998123 4.678497 3.636797 2.534850 6.706998 43 H 6.619226 5.166828 4.631552 5.204886 5.932000 44 H 11.470920 6.865008 4.778155 5.186414 7.124646 45 H 4.587410 6.826089 5.996157 7.005283 6.638254 46 H 4.600929 5.591827 4.464446 5.936729 3.820816 47 H 2.674192 8.951258 7.785061 9.073324 8.137831 48 H 2.673171 8.067466 6.698080 8.297818 6.072976 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800760 0.000000 39 H 3.093381 4.631359 2.391059 0.000000 40 H 4.977875 6.202300 5.988737 4.955757 0.000000 41 H 4.459621 6.229430 4.725964 2.502005 4.297544 42 H 6.205812 6.991655 4.582243 5.346687 4.211622 43 H 6.842894 5.655453 6.600201 8.272009 9.364268 44 H 7.148115 8.296823 3.768505 4.600383 6.604079 45 H 7.950587 6.661334 7.481492 9.248909 11.196142 46 H 5.532124 4.945129 4.343752 5.923238 9.467846 47 H 9.688498 8.460760 8.857912 10.691070 13.300754 48 H 7.839234 7.199041 6.447355 8.003395 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128407 0.000000 43 H 10.430954 7.511398 0.000000 44 H 5.504402 4.168697 9.340398 0.000000 45 H 11.600738 9.309140 2.267584 10.392427 0.000000 46 H 8.400485 8.019925 4.773715 7.653163 4.295278 47 H 13.147820 11.269401 4.703297 11.666477 2.461429 48 H 10.446677 10.252937 6.322230 9.328086 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555418639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000667 -0.000003179 -0.000001950 2 9 0.000000460 -0.000002404 -0.000000177 3 9 -0.000000240 0.000001282 0.000000525 4 8 -0.000000378 0.000001396 0.000000659 5 7 -0.000000012 -0.000001142 0.000003026 6 7 0.000000143 -0.000000273 -0.000001484 7 7 -0.000000291 0.000000174 0.000003774 8 7 -0.000000008 -0.000001169 0.000005272 9 7 -0.000000382 0.000002785 -0.000000982 10 6 0.000000137 -0.000000017 0.000000276 11 6 0.000000166 -0.000000456 -0.000001541 12 6 0.000000166 -0.000001422 0.000001419 13 6 -0.000000050 0.000000392 0.000000334 14 6 -0.000000023 0.000001015 -0.000002793 15 6 0.000000324 -0.000001047 -0.000001694 16 6 0.000000133 -0.000000923 0.000000182 17 6 -0.000000503 0.000001953 0.000000495 18 6 0.000000250 -0.000001107 -0.000001741 19 6 0.000000037 -0.000000599 0.000000073 20 6 -0.000000479 0.000002249 0.000000736 21 6 0.000000121 -0.000001965 0.000003905 22 6 0.000000683 -0.000002747 -0.000001852 23 6 -0.000000188 0.000000986 0.000000421 24 6 0.000000153 -0.000000319 -0.000001511 25 6 -0.000000393 0.000000073 0.000005311 26 6 0.000000371 -0.000001138 -0.000001898 27 6 -0.000000192 0.000001337 -0.000001006 28 6 0.000000206 -0.000000325 -0.000001866 29 6 -0.000000235 0.000002131 -0.000000763 30 6 -0.000000064 0.000001313 -0.000001271 31 6 -0.000000611 0.000002006 -0.000000966 32 1 0.000000410 -0.000001439 -0.000001991 33 1 0.000000151 -0.000001404 0.000001591 34 1 0.000000416 -0.000002609 0.000001006 35 1 -0.000000232 0.000002012 -0.000002393 36 1 -0.000000115 0.000001476 -0.000002719 37 1 0.000000130 0.000000673 -0.000004029 38 1 -0.000000387 0.000001557 0.000001876 39 1 -0.000000566 0.000002891 0.000000789 40 1 0.000000327 -0.000001598 -0.000000021 41 1 -0.000000709 0.000003473 0.000000926 42 1 0.000000394 -0.000003129 0.000003397 43 1 0.000000862 -0.000003722 -0.000002001 44 1 -0.000000564 0.000001016 0.000006169 45 1 0.000000586 -0.000002408 -0.000002350 46 1 -0.000000338 0.000001969 -0.000000677 47 1 0.000000292 -0.000001004 -0.000002081 48 1 -0.000000629 0.000003384 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000044 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= 1.55D-11 DEPred=-5.33D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00261 0.00385 0.00487 0.00578 Eigenvalues --- 0.00880 0.00971 0.01303 0.01487 0.01508 Eigenvalues --- 0.01609 0.01835 0.01942 0.02092 0.02110 Eigenvalues --- 0.02149 0.02155 0.02186 0.02192 0.02197 Eigenvalues --- 0.02204 0.02210 0.02217 0.02239 0.02262 Eigenvalues --- 0.02273 0.02282 0.02283 0.02314 0.02479 Eigenvalues --- 0.02505 0.02632 0.02813 0.02871 0.04067 Eigenvalues --- 0.04880 0.05135 0.05367 0.05639 0.05699 Eigenvalues --- 0.05732 0.05839 0.06698 0.07045 0.07056 Eigenvalues --- 0.07847 0.08439 0.08724 0.09243 0.12367 Eigenvalues --- 0.14195 0.14985 0.15459 0.15963 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16031 0.16043 0.16101 0.16270 0.17289 Eigenvalues --- 0.17690 0.19748 0.20549 0.21019 0.22096 Eigenvalues --- 0.22469 0.22763 0.23128 0.23761 0.24106 Eigenvalues --- 0.24245 0.24606 0.24909 0.24995 0.25067 Eigenvalues --- 0.25421 0.25964 0.26124 0.27023 0.27837 Eigenvalues --- 0.28408 0.28995 0.29881 0.31125 0.31614 Eigenvalues --- 0.32622 0.33779 0.34113 0.34138 0.34563 Eigenvalues --- 0.34572 0.34653 0.34898 0.35008 0.35160 Eigenvalues --- 0.35471 0.35494 0.35528 0.35619 0.35672 Eigenvalues --- 0.35701 0.35753 0.35921 0.36188 0.36443 Eigenvalues --- 0.37391 0.40002 0.40940 0.42049 0.42545 Eigenvalues --- 0.42979 0.43473 0.44363 0.46081 0.46108 Eigenvalues --- 0.46498 0.46819 0.47343 0.47494 0.47661 Eigenvalues --- 0.48086 0.49199 0.49627 0.50313 0.52370 Eigenvalues --- 0.52897 0.53266 0.55105 0.56571 0.60516 Eigenvalues --- 0.63486 0.66075 1.30049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.44634908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15631740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 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0.02124 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 0.00001 0.00001 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00001 -0.00001 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.246283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551658 2.612940 2 9 0 -3.555097 -0.922785 1.741033 3 9 0 -6.939264 -0.986346 -1.489667 4 8 0 -0.783665 0.305874 -1.222798 5 7 0 -2.202649 2.004556 0.783869 6 7 0 1.568929 -1.037425 0.238786 7 7 0 -1.993800 2.742325 -0.326076 8 7 0 -3.828326 3.466546 0.764683 9 7 0 8.696010 0.782094 -1.730421 10 6 0 -1.506523 -0.179916 -0.117332 11 6 0 -0.867715 -1.538442 0.290345 12 6 0 -1.386785 0.833845 1.046026 13 6 0 -2.976341 -0.397644 -0.489750 14 6 0 -0.783188 -2.491339 -0.904667 15 6 0 0.498401 -1.350274 0.899354 16 6 0 -3.934559 -0.763533 0.453696 17 6 0 -3.420680 -0.238490 -1.802995 18 6 0 2.668653 -0.933055 1.066942 19 6 0 -5.270124 -0.967426 0.153982 20 6 0 -4.752589 -0.434117 -2.157521 21 6 0 -3.305225 2.438834 1.412635 22 6 0 2.415548 -1.174328 2.389867 23 6 0 -5.652266 -0.795305 -1.167853 24 6 0 3.973391 -0.574188 0.479875 25 6 0 -2.992447 3.607956 -0.293001 26 6 0 5.157652 -0.666735 1.223306 27 6 0 4.033508 -0.131312 -0.847744 28 6 0 6.374796 -0.316760 0.660789 29 6 0 5.246241 0.219669 -1.421575 30 6 0 6.420264 0.128649 -0.665901 31 6 0 7.680863 0.490599 -1.255526 32 1 0 -1.519944 -1.970049 1.056762 33 1 0 -0.342289 1.143732 1.130134 34 1 0 -1.717399 0.407353 1.992945 35 1 0 -0.124244 -2.073211 -1.666313 36 1 0 -1.773026 -2.650730 -1.338312 37 1 0 -0.383659 -3.455807 -0.584222 38 1 0 -1.025750 1.241022 -1.342363 39 1 0 -2.695446 0.037602 -2.559359 40 1 0 -5.980280 -1.247135 0.921854 41 1 0 -5.094480 -0.311579 -3.178020 42 1 0 -3.673139 1.985875 2.322813 43 1 0 3.094750 -1.143886 3.228896 44 1 0 -3.114136 4.364715 -1.054562 45 1 0 5.135042 -1.025977 2.246349 46 1 0 3.116481 -0.064008 -1.420999 47 1 0 7.289154 -0.391564 1.238397 48 1 0 5.289813 0.564598 -2.448524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739882 4.679108 0.000000 4 O 4.531819 4.239662 6.295431 0.000000 5 N 4.975187 3.363719 6.045659 2.987599 0.000000 6 N 2.561260 5.340930 8.682137 3.078210 4.876019 7 N 5.885895 4.488165 6.301948 2.864408 1.349036 8 N 7.044493 4.504902 5.881181 4.817664 2.186460 9 N 9.345421 12.847071 15.736808 9.505193 11.251526 10 C 3.802659 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115374 6.351138 2.387083 3.818174 12 C 3.569627 2.875824 6.369683 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826883 14 C 3.953373 4.140479 6.364314 2.815246 5.007903 15 C 1.744671 4.161973 7.820404 2.981618 4.308583 16 C 5.224508 1.351514 3.585325 3.725909 3.281897 17 C 6.219247 3.611988 3.610803 2.754416 3.634105 18 C 2.535089 6.260158 9.942392 4.323928 5.695548 19 C 6.535723 2.337101 2.342641 4.862627 4.317272 20 C 7.373145 4.107494 2.352134 4.144111 4.593593 21 C 5.819582 3.386852 5.775937 4.225315 1.341499 22 C 1.715363 6.011062 10.129098 5.047505 5.832004 23 C 7.479766 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641347 11.096622 5.128663 6.699687 25 C 7.008957 4.998148 6.173896 4.080072 2.086701 26 C 4.698799 8.731873 12.401522 6.498357 7.842380 27 C 4.972759 8.056992 11.024739 4.851489 6.790710 28 C 6.074041 10.006846 13.503222 7.428266 8.886856 29 C 6.290228 9.421828 12.245229 6.033797 7.970932 30 C 6.756127 10.315361 13.431262 7.227595 8.942901 31 C 8.189862 11.714258 14.696404 8.466607 10.204656 32 H 2.789595 2.388898 6.068030 3.304289 4.042034 33 H 3.266891 3.868570 7.410849 2.536357 2.078907 34 H 3.216433 2.282513 6.429531 3.350099 2.061162 35 H 4.400098 4.970336 6.903403 2.508304 5.191468 36 H 4.818929 3.955242 5.429834 3.119886 5.134191 37 H 3.892178 4.677716 7.063570 3.836409 5.915739 38 H 5.159668 4.537289 6.320800 0.973346 2.547340 39 H 6.418626 4.489401 4.494741 2.348036 3.910107 40 H 6.953077 2.580265 2.608275 5.832339 4.986284 41 H 8.325529 5.190410 2.590189 4.773601 5.424365 42 H 5.676764 2.968620 5.834096 4.872661 2.128624 43 H 2.451554 6.817851 11.089233 6.079596 6.629727 44 H 7.964973 5.997288 6.592024 4.683331 3.127457 45 H 4.424566 8.705430 12.639155 6.988554 8.072464 46 H 4.904312 7.432759 10.098190 3.922656 6.118296 47 H 6.775134 10.868884 14.499792 8.468430 9.800118 48 H 7.116328 9.899350 12.364270 6.201329 8.286062 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049304 2.253827 0.000000 9 N 7.614703 10.958409 13.049552 0.000000 10 C 3.212561 2.969933 4.411961 10.373968 0.000000 11 C 2.488154 4.469117 5.834391 10.046553 1.555593 12 C 3.590199 2.427639 3.601582 10.458207 1.547724 13 C 4.647534 3.294173 4.151077 11.797238 1.531818 14 C 2.992291 5.402924 6.896085 10.062427 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534385 16 C 5.514489 4.082356 4.242825 12.910872 2.561648 17 C 5.450079 3.619742 4.526195 12.159812 2.551252 18 C 1.380626 6.098146 7.852298 6.862653 4.404750 19 C 6.839937 4.972626 4.702324 14.200870 3.854669 20 C 6.787331 4.588561 4.960718 13.510233 3.842386 21 C 6.100793 2.198877 1.322750 12.516119 3.526184 22 C 2.315741 6.492986 7.947634 7.761995 4.759994 23 C 7.360904 5.158273 5.022432 14.445680 4.320819 24 C 2.460518 6.874313 8.790644 5.387767 5.526443 25 C 6.532114 1.322008 1.355502 12.110809 4.072690 26 C 3.739736 8.072518 9.901623 4.831520 6.815096 27 C 2.841784 6.697639 8.795051 4.832428 5.588185 28 C 4.877889 8.964670 10.882458 3.509045 7.920820 29 C 4.226074 7.744811 9.882798 3.508934 6.889161 30 C 5.070861 8.817214 10.872981 2.595999 7.951735 31 C 6.474841 9.976635 12.058148 1.158023 9.281872 32 H 3.328665 4.933888 5.913586 10.941134 2.140853 33 H 3.033925 2.720944 4.204934 9.487065 2.159550 34 H 3.995549 3.302476 3.914498 11.065395 2.200596 35 H 2.751198 5.336746 7.093580 9.271125 2.809734 36 H 4.032202 5.491667 6.787335 11.024461 2.768888 37 H 3.215357 6.409059 7.848837 10.085335 3.494320 38 H 3.797856 2.055206 4.152955 9.740319 1.936726 39 H 5.212504 3.577064 4.908190 11.445815 2.724766 40 H 7.582949 5.776256 5.184052 15.051439 4.715227 41 H 7.523459 5.203280 5.605558 13.909323 4.717900 42 H 6.400218 3.226300 2.155050 13.071864 3.916526 43 H 3.358605 7.323510 8.675102 7.725176 5.770459 44 H 7.265464 2.101903 2.150913 12.360078 4.910854 45 H 4.092383 8.463915 10.135090 5.635984 7.100225 46 H 2.469280 5.932060 8.091499 5.651794 4.804701 47 H 5.842716 9.921798 11.777426 3.488638 8.902064 48 H 4.861388 7.892927 10.093882 3.487858 7.223500 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902099 3.060333 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842083 4.493774 17 C 3.548179 3.661086 1.395485 3.583111 4.888552 18 C 3.670899 4.423680 5.880129 4.269742 2.216338 19 C 4.441380 4.372716 2.449588 4.855476 5.829068 20 C 4.722692 4.816543 2.436770 4.643054 6.144650 21 C 4.797886 2.528004 3.431157 6.003096 5.393363 22 C 3.914127 4.505152 6.161810 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162723 6.512452 24 C 4.939840 5.570868 7.019268 5.312012 3.585224 25 C 5.598231 3.473736 4.010461 6.515854 6.179949 26 C 6.159167 6.716608 8.316780 6.568944 4.720254 27 C 5.224677 5.822153 7.024036 5.364096 4.127372 28 C 7.354162 7.855853 9.421998 7.643048 5.971355 29 C 6.588025 7.103752 8.298206 6.631046 5.513022 30 C 7.537124 8.023591 9.412981 7.668837 6.301246 31 C 8.921038 9.361474 10.721539 8.980825 7.721405 32 H 1.095026 2.807074 2.642962 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189099 2.641985 34 H 2.721568 1.089888 2.897712 4.203727 3.032320 35 H 2.160379 4.171543 3.510881 1.090479 2.737329 36 H 2.170091 4.239872 2.691547 1.092352 3.443503 37 H 2.162283 4.697349 4.010398 1.092020 2.722554 38 H 3.227403 2.449601 2.686444 3.765757 3.750086 39 H 3.734345 3.917321 2.133454 3.576350 4.908111 40 H 5.159649 5.044412 3.426063 5.647476 6.479541 41 H 5.603596 5.735989 3.423553 5.339169 6.998870 42 H 4.941876 2.860904 3.751959 6.230079 5.527917 43 H 4.948928 5.362881 7.158447 5.825837 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037707 45 H 6.334166 6.887229 8.583448 6.863062 4.839215 46 H 4.580008 5.212653 6.172603 4.622332 3.727313 47 H 8.291481 8.764163 10.409944 8.611881 6.866470 48 H 7.059698 7.540645 8.549387 6.971628 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633794 6.767491 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401585 4.185889 6.868505 4.128879 4.805697 22 C 6.651419 7.246892 1.368359 8.006969 8.521082 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910260 7.745739 1.475051 9.257614 9.116919 25 C 4.533767 4.154349 7.383649 5.130471 4.786742 26 C 9.125238 9.106573 2.508085 10.486772 10.473632 27 C 8.098366 7.515910 2.484279 9.394685 8.888346 28 C 10.321109 10.100876 3.778925 11.674090 11.479344 29 C 9.421805 8.687399 3.763701 10.699790 10.047171 30 C 10.453317 9.913221 4.266678 11.770249 11.286021 31 C 11.807299 11.138921 5.704638 13.108800 12.500377 32 H 2.765815 3.845686 4.315068 3.985488 4.810477 33 H 4.123062 4.471049 3.658252 5.449167 5.722677 34 H 2.942119 4.210397 4.678849 4.230090 5.210261 35 H 4.552823 3.775099 4.070738 5.569230 4.934520 36 H 3.383051 2.957972 5.335182 4.158143 3.802929 37 H 4.575424 4.589121 4.290365 5.533039 5.540165 38 H 3.962983 2.852512 4.917314 5.013083 4.166521 39 H 3.354955 1.083641 6.547198 3.873148 2.148448 40 H 2.153605 3.872172 8.655850 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334844 4.694020 7.093355 3.997021 5.205283 43 H 7.566875 8.281938 2.213607 8.913886 9.544527 44 H 5.408037 4.673716 8.124519 5.877124 5.189397 45 H 9.248791 9.498299 2.735454 10.613619 10.840185 46 H 7.329460 6.550637 2.673133 8.580902 7.912124 47 H 11.257258 11.134363 4.655281 12.619154 12.511500 48 H 9.760935 8.771223 4.633783 10.983279 10.096135 21 22 23 24 25 21 C 0.000000 22 C 6.836459 0.000000 23 C 4.756802 8.825568 0.000000 24 C 7.932629 2.536753 9.768171 0.000000 25 C 2.091380 7.701586 5.218114 8.161529 0.000000 26 C 9.016690 3.022855 11.071969 1.401331 9.327180 27 C 8.097652 3.766670 9.713782 1.400830 7.978339 28 C 10.092640 4.404632 12.174693 2.421930 10.200899 29 C 9.278201 4.948044 10.948606 2.421955 8.979429 30 C 10.209917 5.203193 12.118235 2.791768 10.042099 31 C 11.472090 6.616979 13.395281 4.229744 11.160820 32 H 4.769918 4.230655 4.837873 5.697189 5.924885 33 H 3.245934 3.816542 6.102169 4.690328 3.888579 34 H 2.642890 4.443030 5.188469 5.969749 4.134629 35 H 6.321164 4.869408 5.695659 4.862490 6.510625 36 H 5.984898 5.798555 4.303506 6.374884 6.461487 37 H 6.875302 4.678239 5.931029 5.331034 7.535737 38 H 3.771044 5.621920 5.057838 5.622006 3.251374 39 H 4.681291 7.217055 3.372359 7.354225 4.239342 40 H 4.580736 8.523514 2.163012 9.986179 5.828801 41 H 5.642722 9.388622 2.141469 9.781383 5.301380 42 H 1.081183 6.860283 4.882280 8.271624 3.152297 43 H 7.556082 1.079913 9.796081 2.941715 8.487504 44 H 3.135697 8.551169 5.751586 8.773842 1.080495 45 H 9.161774 2.727316 11.317066 2.161938 9.694210 46 H 7.451980 4.030734 8.802829 2.146602 7.216280 47 H 10.967333 5.068594 13.169411 3.406316 11.137893 48 H 9.607080 5.890271 11.100385 3.406658 9.083179 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805634 6.152148 8.075710 7.531154 8.391604 33 H 5.791012 4.968434 6.890033 6.212630 7.070237 34 H 7.000881 6.436816 8.233019 7.757993 8.565553 35 H 6.182758 4.661322 7.123064 5.844595 6.977076 36 H 7.650648 6.348540 8.708089 7.583945 8.677965 37 H 6.461595 5.534716 7.555156 6.775401 7.690798 38 H 6.961082 5.265362 7.823515 6.355100 7.558975 39 H 8.745044 6.945285 9.631418 8.024842 9.310727 40 H 11.157117 10.229979 12.392806 11.561917 12.577251 41 H 11.162617 9.422464 12.094658 10.502277 11.793806 42 H 9.285910 8.598099 10.441525 9.833375 10.689176 43 H 2.916441 4.304134 4.247119 5.302365 5.277105 44 H 9.946188 8.446647 10.719071 9.338737 10.440312 45 H 1.084520 3.404000 2.134006 3.875263 3.386172 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395768 3.329849 0.000000 34 H 9.944186 2.562708 1.782589 0.000000 35 H 8.225665 3.061660 4.268066 4.699097 0.000000 36 H 9.962470 2.502750 4.747440 4.522416 1.777525 37 H 9.003405 2.488262 4.908818 4.831632 1.774765 38 H 8.739324 4.038688 2.567066 3.506803 3.449898 39 H 10.467711 4.299860 4.513672 4.670843 3.444437 40 H 13.942293 4.520553 6.127526 4.696458 6.455554 41 H 12.944066 5.784566 6.577343 6.217751 5.485604 42 H 11.998072 4.678511 3.636791 2.534849 6.707008 43 H 6.619216 5.166829 4.631548 5.204872 5.932002 44 H 11.470884 6.865011 4.778155 5.186414 7.124646 45 H 4.587411 6.826070 5.996226 7.005326 6.638200 46 H 4.600930 5.591845 4.464303 5.936631 3.820913 47 H 2.674191 8.951247 7.785100 9.073346 8.137797 48 H 2.673170 8.067482 6.697967 8.297734 6.073047 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962849 4.800756 0.000000 39 H 3.093371 4.631354 2.391063 0.000000 40 H 4.977893 6.202311 5.988737 4.955757 0.000000 41 H 4.459620 6.229429 4.725967 2.502005 4.297544 42 H 6.205834 6.991669 4.582248 5.346705 4.211643 43 H 6.842895 5.655456 6.600206 8.272013 9.364255 44 H 7.148116 8.296824 3.768507 4.600394 6.604079 45 H 7.950535 6.661251 7.481543 9.248923 11.196141 46 H 5.532201 4.945249 4.343658 5.923233 9.467830 47 H 9.688466 8.460709 8.857951 10.691089 13.300755 48 H 7.839298 7.199137 6.447285 8.003398 11.901967 41 42 43 44 45 41 H 0.000000 42 H 6.128432 0.000000 43 H 10.430954 7.511372 0.000000 44 H 5.504412 4.168697 9.340395 0.000000 45 H 11.600744 9.309197 2.267618 10.392522 0.000000 46 H 8.400494 8.019794 4.773692 7.653003 4.295278 47 H 13.147834 11.269429 4.703308 11.666546 2.461432 48 H 10.446693 10.252814 6.322209 9.327936 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558523107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3360 2949. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000676 -0.000003120 -0.000002029 2 9 0.000000485 -0.000002453 -0.000000207 3 9 -0.000000279 0.000001274 0.000000516 4 8 -0.000000227 0.000001440 0.000000624 5 7 -0.000000015 -0.000001188 0.000003012 6 7 0.000000129 -0.000000107 -0.000001467 7 7 -0.000000227 0.000000237 0.000003938 8 7 -0.000000128 -0.000001331 0.000005173 9 7 -0.000000529 0.000002734 -0.000000948 10 6 -0.000000051 0.000000067 0.000000286 11 6 0.000000199 -0.000000416 -0.000001549 12 6 0.000000220 -0.000001370 0.000001505 13 6 -0.000000122 0.000000343 0.000000183 14 6 -0.000000031 0.000000963 -0.000002789 15 6 0.000000339 -0.000001149 -0.000001586 16 6 0.000000093 -0.000000864 0.000000152 17 6 -0.000000381 0.000001895 0.000000600 18 6 0.000000277 -0.000001088 -0.000001676 19 6 0.000000160 -0.000000609 0.000000172 20 6 -0.000000512 0.000002245 0.000000667 21 6 0.000000191 -0.000001994 0.000003909 22 6 0.000000695 -0.000002843 -0.000001908 23 6 -0.000000196 0.000000991 0.000000416 24 6 0.000000143 -0.000000320 -0.000001489 25 6 -0.000000327 0.000000137 0.000005263 26 6 0.000000388 -0.000001079 -0.000001915 27 6 -0.000000177 0.000001314 -0.000001119 28 6 0.000000059 -0.000000433 -0.000001565 29 6 -0.000000451 0.000002080 -0.000000835 30 6 -0.000000195 0.000001308 -0.000001326 31 6 -0.000000173 0.000002139 -0.000001101 32 1 0.000000380 -0.000001417 -0.000001907 33 1 0.000000191 -0.000001451 0.000001607 34 1 0.000000438 -0.000002577 0.000000977 35 1 -0.000000230 0.000002007 -0.000002395 36 1 -0.000000109 0.000001492 -0.000002723 37 1 0.000000104 0.000000670 -0.000004038 38 1 -0.000000471 0.000001544 0.000001860 39 1 -0.000000583 0.000002942 0.000000804 40 1 0.000000299 -0.000001610 -0.000000011 41 1 -0.000000716 0.000003491 0.000000892 42 1 0.000000355 -0.000003145 0.000003379 43 1 0.000000829 -0.000003773 -0.000002000 44 1 -0.000000583 0.000001036 0.000006173 45 1 0.000000623 -0.000002351 -0.000002325 46 1 -0.000000276 0.000001951 -0.000000693 47 1 0.000000340 -0.000000988 -0.000002027 48 1 -0.000000621 0.000003377 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001693 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 0.000000037 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= -9.55D-12 DEPred=-3.25D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00271 0.00336 0.00469 0.00578 Eigenvalues --- 0.00876 0.00974 0.01312 0.01501 0.01507 Eigenvalues --- 0.01610 0.01836 0.01945 0.02093 0.02110 Eigenvalues --- 0.02149 0.02155 0.02186 0.02192 0.02198 Eigenvalues --- 0.02203 0.02210 0.02217 0.02239 0.02263 Eigenvalues --- 0.02274 0.02282 0.02284 0.02314 0.02488 Eigenvalues --- 0.02509 0.02636 0.02822 0.02871 0.04069 Eigenvalues --- 0.04889 0.05153 0.05371 0.05639 0.05705 Eigenvalues --- 0.05730 0.05839 0.06705 0.07093 0.07181 Eigenvalues --- 0.07863 0.08458 0.08751 0.09244 0.12413 Eigenvalues --- 0.14264 0.15042 0.15401 0.15967 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16031 0.16045 0.16101 0.16275 0.17292 Eigenvalues --- 0.17717 0.19886 0.20512 0.21021 0.22090 Eigenvalues --- 0.22471 0.22756 0.23156 0.23773 0.24108 Eigenvalues --- 0.24259 0.24598 0.24906 0.24997 0.25065 Eigenvalues --- 0.25427 0.25968 0.26140 0.27032 0.27837 Eigenvalues --- 0.28484 0.29019 0.29894 0.31136 0.31640 Eigenvalues --- 0.32598 0.33812 0.34126 0.34133 0.34564 Eigenvalues --- 0.34573 0.34652 0.34912 0.35026 0.35189 Eigenvalues --- 0.35471 0.35493 0.35539 0.35623 0.35671 Eigenvalues --- 0.35702 0.35766 0.35923 0.36191 0.36447 Eigenvalues --- 0.37417 0.40108 0.41003 0.42052 0.42593 Eigenvalues --- 0.42996 0.43507 0.44348 0.46085 0.46161 Eigenvalues --- 0.46533 0.46833 0.47360 0.47519 0.47666 Eigenvalues --- 0.48093 0.49314 0.49655 0.50436 0.52337 Eigenvalues --- 0.52899 0.53291 0.55125 0.56570 0.60592 Eigenvalues --- 0.63498 0.66089 1.30102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.88640483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54248 0.45752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 -0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 0.00000 -0.00000 2.26363 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85777 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0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 0.00000 -0.00000 2.00343 A46 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 -0.00000 0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 -0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A58 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 -0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 -0.00000 0.00000 0.00000 2.00098 A67 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 -0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07703 -0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 -0.00000 0.00000 2.10563 A73 2.07684 0.00000 -0.00000 0.00000 -0.00000 2.07684 A74 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A79 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 -0.00000 -0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 0.00000 0.00000 -0.00000 0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 -0.00000 0.00000 3.14160 D1 0.00623 -0.00000 -0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12654 0.00000 0.00000 0.00000 0.00000 3.12655 D5 -2.89925 -0.00000 -0.00000 -0.00000 -0.00000 -2.89926 D6 -0.82039 -0.00000 -0.00000 -0.00000 -0.00000 -0.82039 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0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00142 D82 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D86 -3.12655 -0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D87 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D88 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95665 -0.00000 -0.00004 -0.00000 -0.00005 -2.95670 D90 0.18502 -0.00000 -0.00004 -0.00000 -0.00005 0.18498 D91 0.19319 -0.00000 -0.00005 -0.00000 -0.00005 0.19314 D92 -2.94832 -0.00000 -0.00005 -0.00000 -0.00005 -2.94837 D93 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 -0.00000 0.00000 0.00000 -0.00225 D96 3.13854 0.00000 -0.00000 0.00000 0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02124 -0.00000 -0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 -0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 -0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00216 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 0.000028 0.000004 NO Predicted change in Energy=-1.897487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551662 2.612937 2 9 0 -3.555100 -0.922798 1.741027 3 9 0 -6.939260 -0.986343 -1.489681 4 8 0 -0.783663 0.305886 -1.222790 5 7 0 -2.202655 2.004554 0.783883 6 7 0 1.568930 -1.037422 0.238784 7 7 0 -1.993804 2.742330 -0.326057 8 7 0 -3.828335 3.466540 0.764701 9 7 0 8.696013 0.782078 -1.730431 10 6 0 -1.506524 -0.179911 -0.117328 11 6 0 -0.867714 -1.538439 0.290342 12 6 0 -1.386789 0.833843 1.046036 13 6 0 -2.976341 -0.397639 -0.489751 14 6 0 -0.783187 -2.491330 -0.904673 15 6 0 0.498402 -1.350273 0.899352 16 6 0 -3.934560 -0.763537 0.453690 17 6 0 -3.420677 -0.238478 -1.802996 18 6 0 2.668655 -0.933054 1.066940 19 6 0 -5.270124 -0.967431 0.153972 20 6 0 -4.752584 -0.434105 -2.157527 21 6 0 -3.305235 2.438825 1.412648 22 6 0 2.415550 -1.174333 2.389865 23 6 0 -5.652262 -0.795301 -1.167863 24 6 0 3.973393 -0.574189 0.479873 25 6 0 -2.992453 3.607959 -0.292980 26 6 0 5.157648 -0.666687 1.223319 27 6 0 4.033516 -0.131365 -0.847764 28 6 0 6.374792 -0.316717 0.660800 29 6 0 5.246249 0.219611 -1.421596 30 6 0 6.420267 0.128640 -0.665907 31 6 0 7.680866 0.490586 -1.255534 32 1 0 -1.519943 -1.970049 1.056758 33 1 0 -0.342294 1.143732 1.130148 34 1 0 -1.717405 0.407345 1.992952 35 1 0 -0.124242 -2.073199 -1.666318 36 1 0 -1.773024 -2.650720 -1.338320 37 1 0 -0.383658 -3.455800 -0.584233 38 1 0 -1.025751 1.241033 -1.342351 39 1 0 -2.695442 0.037622 -2.559357 40 1 0 -5.980280 -1.247147 0.921841 41 1 0 -5.094473 -0.311559 -3.178025 42 1 0 -3.673150 1.985860 2.322823 43 1 0 3.094752 -1.143899 3.228894 44 1 0 -3.114142 4.364722 -1.054537 45 1 0 5.135033 -1.025885 2.246378 46 1 0 3.116495 -0.064097 -1.421030 47 1 0 7.289145 -0.391482 1.238421 48 1 0 5.289827 0.564500 -2.448559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739885 4.679107 0.000000 4 O 4.531816 4.239663 6.295431 0.000000 5 N 4.975187 3.363721 6.045658 2.987599 0.000000 6 N 2.561260 5.340932 8.682136 3.078209 4.876023 7 N 5.885893 4.488167 6.301948 2.864407 1.349036 8 N 7.044494 4.504904 5.881178 4.817664 2.186460 9 N 9.345423 12.847077 15.736805 9.505194 11.251541 10 C 3.802659 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351138 2.387084 3.818173 12 C 3.569627 2.875825 6.369683 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953373 4.140475 6.364311 2.815248 5.007903 15 C 1.744671 4.161974 7.820405 2.981617 4.308585 16 C 5.224511 1.351514 3.585325 3.725909 3.281897 17 C 6.219248 3.611988 3.610803 2.754417 3.634103 18 C 2.535090 6.260161 9.942392 4.323926 5.695553 19 C 6.535726 2.337101 2.342641 4.862627 4.317273 20 C 7.373147 4.107494 2.352134 4.144111 4.593592 21 C 5.819584 3.386854 5.775936 4.225315 1.341499 22 C 1.715363 6.011066 10.129100 5.047503 5.832008 23 C 7.479769 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641351 11.096621 5.128662 6.699694 25 C 7.008956 4.998151 6.173896 4.080071 2.086701 26 C 4.698799 8.731872 12.401521 6.498348 7.842365 27 C 4.972761 8.057003 11.024738 4.851500 6.790748 28 C 6.074041 10.006847 13.503220 7.428259 8.886847 29 C 6.290230 9.421839 12.245227 6.033806 7.970969 30 C 6.756128 10.315367 13.431260 7.227596 8.942915 31 C 8.189863 11.714264 14.696402 8.466608 10.204671 32 H 2.789595 2.388896 6.068032 3.304289 4.042033 33 H 3.266889 3.868571 7.410849 2.536358 2.078908 34 H 3.216435 2.282514 6.429530 3.350099 2.061162 35 H 4.400097 4.970333 6.903399 2.508306 5.191469 36 H 4.818930 3.955235 5.429830 3.119888 5.134190 37 H 3.892179 4.677711 7.063566 3.836410 5.915738 38 H 5.159666 4.537289 6.320799 0.973346 2.547340 39 H 6.418626 4.489401 4.494742 2.348036 3.910104 40 H 6.953081 2.580265 2.608275 5.832339 4.986285 41 H 8.325530 5.190410 2.590189 4.773601 5.424363 42 H 5.676767 2.968621 5.834093 4.872660 2.128624 43 H 2.451553 6.817856 11.089236 6.079595 6.629733 44 H 7.964972 5.997290 6.592023 4.683331 3.127457 45 H 4.424565 8.705425 12.639155 6.988541 8.072430 46 H 4.904315 7.432775 10.098190 3.922680 6.118359 47 H 6.775134 10.868881 14.499790 8.468419 9.800095 48 H 7.116330 9.899365 12.364268 6.201344 8.286116 6 7 8 9 10 6 N 0.000000 7 N 5.224810 0.000000 8 N 7.049307 2.253827 0.000000 9 N 7.614703 10.958424 13.049571 0.000000 10 C 3.212562 2.969933 4.411960 10.373971 0.000000 11 C 2.488154 4.469117 5.834390 10.046552 1.555593 12 C 3.590204 2.427639 3.601582 10.458219 1.547724 13 C 4.647534 3.294174 4.151075 11.797240 1.531818 14 C 2.992290 5.402924 6.896083 10.062420 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534385 16 C 5.514490 4.082357 4.242825 12.910874 2.561648 17 C 5.450078 3.619741 4.526191 12.159810 2.551252 18 C 1.380626 6.098149 7.852303 6.862653 4.404751 19 C 6.839938 4.972627 4.702323 14.200871 3.854669 20 C 6.787329 4.588560 4.960714 13.510229 3.842387 21 C 6.100797 2.198877 1.322750 12.516137 3.526183 22 C 2.315741 6.492987 7.947639 7.761997 4.759995 23 C 7.360903 5.158274 5.022430 14.445678 4.320819 24 C 2.460518 6.874319 8.790653 5.387768 5.526445 25 C 6.532117 1.322008 1.355502 12.110826 4.072689 26 C 3.739739 8.072499 9.901606 4.831520 6.815091 27 C 2.841779 6.697678 8.795094 4.832428 5.588196 28 C 4.877891 8.964656 10.882446 3.509046 7.920817 29 C 4.226071 7.744850 9.882840 3.508934 6.889171 30 C 5.070861 8.817226 10.872997 2.595999 7.951739 31 C 6.474840 9.976649 12.058166 1.158023 9.281875 32 H 3.328665 4.933887 5.913584 10.941133 2.140853 33 H 3.033931 2.720944 4.204934 9.487081 2.159551 34 H 3.995554 3.302476 3.914498 11.065409 2.200596 35 H 2.751197 5.336748 7.093579 9.271118 2.809735 36 H 4.032201 5.491667 6.787332 11.024454 2.768888 37 H 3.215356 6.409059 7.848836 10.085326 3.494321 38 H 3.797857 2.055206 4.152954 9.740326 1.936726 39 H 5.212502 3.577061 4.908186 11.445810 2.724766 40 H 7.582950 5.776258 5.184053 15.051441 4.715227 41 H 7.523457 5.203279 5.605554 13.909317 4.717900 42 H 6.400223 3.226300 2.155050 13.071884 3.916526 43 H 3.358605 7.323514 8.675110 7.725181 5.770460 44 H 7.265466 2.101903 2.150913 12.360094 4.910854 45 H 4.092390 8.463876 10.135049 5.635984 7.100215 46 H 2.469271 5.932129 8.091569 5.651793 4.804722 47 H 5.842720 9.921770 11.777399 3.488639 8.902057 48 H 4.861382 7.892987 10.093946 3.487858 7.223515 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842079 4.493776 17 C 3.548180 3.661086 1.395485 3.583111 4.888553 18 C 3.670899 4.423685 5.880130 4.269741 2.216338 19 C 4.441380 4.372716 2.449588 4.855472 5.829069 20 C 4.722693 4.816542 2.436770 4.643052 6.144650 21 C 4.797886 2.528004 3.431155 6.003094 5.393365 22 C 3.914127 4.505156 6.161812 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162720 6.512453 24 C 4.939840 5.570875 7.019269 5.312010 3.585224 25 C 5.598231 3.473735 4.010460 6.515854 6.179950 26 C 6.159171 6.716597 8.316776 6.568957 4.720256 27 C 5.224672 5.822183 7.024042 5.364075 4.127370 28 C 7.354165 7.855848 9.421996 7.643056 5.971357 29 C 6.588021 7.103780 8.298212 6.631027 5.513021 30 C 7.537124 8.023602 9.412982 7.668833 6.301246 31 C 8.921037 9.361486 10.721540 8.980819 7.721405 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641987 34 H 2.721568 1.089888 2.897711 4.203727 3.032323 35 H 2.160379 4.171544 3.510879 1.090479 2.737329 36 H 2.170091 4.239871 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722554 38 H 3.227403 2.449602 2.686443 3.765759 3.750086 39 H 3.734346 3.917320 2.133453 3.576353 4.908111 40 H 5.159648 5.044413 3.426063 5.647471 6.479542 41 H 5.603597 5.735988 3.423553 5.339169 6.998870 42 H 4.941875 2.860904 3.751957 6.230077 5.527920 43 H 4.948928 5.362886 7.158449 5.825836 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037707 45 H 6.334174 6.887204 8.583442 6.863088 4.839221 46 H 4.580000 5.212704 6.172615 4.622294 3.727309 47 H 8.291485 8.764147 10.409939 8.611897 6.866473 48 H 7.059691 7.540686 8.549396 6.971598 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633796 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401584 4.185886 6.868511 4.128878 4.805694 22 C 6.651422 7.246892 1.368359 8.006972 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745738 1.475051 9.257616 9.116917 25 C 4.533769 4.154347 7.383652 5.130472 4.786740 26 C 9.125237 9.106569 2.508086 10.486771 10.473630 27 C 8.098374 7.515912 2.484279 9.394690 8.888346 28 C 10.321108 10.100872 3.778925 11.674089 11.479340 29 C 9.421812 8.687400 3.763701 10.699794 10.047170 30 C 10.453320 9.913219 4.266679 11.770251 11.286018 31 C 11.807302 11.138918 5.704639 13.108801 12.500373 32 H 2.765815 3.845688 4.315068 3.985488 4.810480 33 H 4.123062 4.471049 3.658258 5.449168 5.722677 34 H 2.942119 4.210396 4.678856 4.230090 5.210261 35 H 4.552819 3.775098 4.070737 5.569225 4.934518 36 H 3.383045 2.957972 5.335182 4.158137 3.802928 37 H 4.575420 4.589121 4.290365 5.533035 5.540164 38 H 3.962983 2.852510 4.917314 5.013083 4.166519 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334843 4.694017 7.093363 3.997019 5.205280 43 H 7.566879 8.281939 2.213608 8.913890 9.544528 44 H 5.408038 4.673714 8.124521 5.877126 5.189395 45 H 9.248788 9.498295 2.735455 10.613617 10.840183 46 H 7.329472 6.550642 2.673134 8.580910 7.912126 47 H 11.257255 11.134357 4.655281 12.619151 12.511496 48 H 9.760944 8.771226 4.633783 10.983284 10.096135 21 22 23 24 25 21 C 0.000000 22 C 6.836464 0.000000 23 C 4.756800 8.825570 0.000000 24 C 7.932638 2.536754 9.768171 0.000000 25 C 2.091380 7.701588 5.218113 8.161536 0.000000 26 C 9.016675 3.022852 11.071967 1.401331 9.327160 27 C 8.097691 3.766674 9.713783 1.400830 7.978381 28 C 10.092631 4.404631 12.174690 2.421930 10.200885 29 C 9.278240 4.948048 10.948607 2.421955 8.979471 30 C 10.209933 5.203195 12.118234 2.791768 10.042113 31 C 11.472107 6.616982 13.395279 4.229744 11.160836 32 H 4.769916 4.230655 4.837875 5.697189 5.924884 33 H 3.245934 3.816545 6.102169 4.690338 3.888579 34 H 2.642889 4.443036 5.188468 5.969758 4.134628 35 H 6.321163 4.869407 5.695655 4.862487 6.510625 36 H 5.984895 5.798554 4.303501 6.374882 6.461486 37 H 6.875300 4.678238 5.931026 5.331031 7.535737 38 H 3.771044 5.621920 5.057837 5.622008 3.251374 39 H 4.681287 7.217054 3.372359 7.354222 4.239338 40 H 4.580737 8.523518 2.163012 9.986181 5.828803 41 H 5.642719 9.388622 2.141469 9.781380 5.301377 42 H 1.081183 6.860290 4.882277 8.271635 3.152297 43 H 7.556090 1.079913 9.796083 2.941717 8.487509 44 H 3.135697 8.551171 5.751586 8.773848 1.080495 45 H 9.161738 2.727309 11.317065 2.161938 9.694167 46 H 7.452044 4.030741 8.802832 2.146602 7.216352 47 H 10.967310 5.068591 13.169408 3.406316 11.137862 48 H 9.607138 5.890276 11.100386 3.406658 9.083244 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805639 6.152144 8.075713 7.531150 8.391603 33 H 5.790998 4.968473 6.890025 6.212666 7.070252 34 H 7.000874 6.436845 8.233016 7.758020 8.565566 35 H 6.182770 4.661299 7.123072 5.844574 6.977071 36 H 7.650660 6.348520 8.708097 7.583927 8.677960 37 H 6.461615 5.534685 7.555170 6.775373 7.690791 38 H 6.961070 5.265385 7.823506 6.355122 7.558980 39 H 8.745039 6.945285 9.631413 8.024841 9.310724 40 H 11.157117 10.229985 12.392806 11.561922 12.577253 41 H 11.162614 9.422462 12.094654 10.502273 11.793802 42 H 9.285899 8.598137 10.441519 9.833412 10.689193 43 H 2.916436 4.304142 4.247117 5.302373 5.277109 44 H 9.946166 8.446690 10.719054 9.338781 10.440325 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395784 3.329846 0.000000 34 H 9.944199 2.562705 1.782589 0.000000 35 H 8.225658 3.061660 4.268069 4.699098 0.000000 36 H 9.962465 2.502750 4.747440 4.522414 1.777525 37 H 9.003397 2.488262 4.908819 4.831631 1.774765 38 H 8.739330 4.038688 2.567068 3.506803 3.449900 39 H 10.467707 4.299863 4.513672 4.670842 3.444438 40 H 13.942295 4.520553 6.127526 4.696458 6.455549 41 H 12.944061 5.784569 6.577343 6.217750 5.485602 42 H 11.998090 4.678508 3.636792 2.534849 6.707007 43 H 6.619220 5.166828 4.631552 5.204880 5.932000 44 H 11.470900 6.865010 4.778155 5.186414 7.124647 45 H 4.587410 6.826079 5.996192 7.005305 6.638225 46 H 4.600929 5.591837 4.464368 5.936676 3.820868 47 H 2.674192 8.951252 7.785080 9.073335 8.137813 48 H 2.673171 8.067475 6.698018 8.297772 6.073014 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800758 0.000000 39 H 3.093375 4.631356 2.391060 0.000000 40 H 4.977886 6.202305 5.988736 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205830 6.991666 4.582247 5.346702 4.211642 43 H 6.842894 5.655454 6.600207 8.272012 9.364260 44 H 7.148116 8.296825 3.768507 4.600390 6.604081 45 H 7.950560 6.661291 7.481521 9.248917 11.196140 46 H 5.532165 4.945194 4.343703 5.923237 9.467838 47 H 9.688481 8.460734 8.857934 10.691082 13.300753 48 H 7.839269 7.199094 6.447319 8.003399 11.901973 41 42 43 44 45 41 H 0.000000 42 H 6.128427 0.000000 43 H 10.430955 7.511382 0.000000 44 H 5.504409 4.168697 9.340399 0.000000 45 H 11.600742 9.309165 2.267601 10.392477 0.000000 46 H 8.400492 8.019853 4.773703 7.653077 4.295278 47 H 13.147829 11.269410 4.703302 11.666513 2.461431 48 H 10.446688 10.252868 6.322219 9.328005 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555379412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3199 624. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000810 -0.000003162 -0.000001990 2 9 0.000000446 -0.000002418 -0.000000259 3 9 -0.000000351 0.000001265 0.000000485 4 8 -0.000000294 0.000001462 0.000000667 5 7 0.000000018 -0.000001103 0.000003053 6 7 0.000000226 -0.000000167 -0.000001627 7 7 -0.000000304 0.000000145 0.000004118 8 7 -0.000000167 -0.000001203 0.000005243 9 7 -0.000000432 0.000002763 -0.000000968 10 6 -0.000000176 -0.000000005 0.000000250 11 6 0.000000137 -0.000000415 -0.000001609 12 6 0.000000152 -0.000001337 0.000001453 13 6 -0.000000227 0.000000296 0.000000299 14 6 -0.000000036 0.000001017 -0.000002752 15 6 0.000000174 -0.000001135 -0.000001560 16 6 0.000000316 -0.000000821 -0.000000045 17 6 -0.000000253 0.000001909 0.000000824 18 6 0.000000385 -0.000001163 -0.000001460 19 6 0.000000194 -0.000000613 0.000000253 20 6 -0.000000432 0.000002282 0.000000590 21 6 0.000000304 -0.000002122 0.000003802 22 6 0.000000604 -0.000002737 -0.000001962 23 6 -0.000000255 0.000000968 0.000000484 24 6 0.000000112 -0.000000317 -0.000001529 25 6 -0.000000324 0.000000145 0.000005130 26 6 0.000000354 -0.000001131 -0.000001920 27 6 -0.000000157 0.000001342 -0.000001010 28 6 0.000000192 -0.000000326 -0.000001866 29 6 -0.000000286 0.000002123 -0.000000797 30 6 -0.000000115 0.000001283 -0.000001226 31 6 -0.000000482 0.000002051 -0.000001003 32 1 0.000000419 -0.000001424 -0.000001952 33 1 0.000000169 -0.000001444 0.000001594 34 1 0.000000449 -0.000002581 0.000000985 35 1 -0.000000226 0.000002008 -0.000002408 36 1 -0.000000097 0.000001487 -0.000002718 37 1 0.000000128 0.000000650 -0.000004032 38 1 -0.000000395 0.000001525 0.000001845 39 1 -0.000000626 0.000002905 0.000000766 40 1 0.000000279 -0.000001605 -0.000000033 41 1 -0.000000737 0.000003482 0.000000880 42 1 0.000000372 -0.000003135 0.000003390 43 1 0.000000799 -0.000003740 -0.000002042 44 1 -0.000000591 0.000001052 0.000006166 45 1 0.000000599 -0.000002408 -0.000002331 46 1 -0.000000342 0.000001975 -0.000000696 47 1 0.000000294 -0.000001016 -0.000002068 48 1 -0.000000630 0.000003394 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000043 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -2.73D-12 DEPred=-1.90D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00258 0.00352 0.00482 0.00572 Eigenvalues --- 0.00885 0.00971 0.01291 0.01490 0.01509 Eigenvalues --- 0.01616 0.01835 0.01947 0.02092 0.02110 Eigenvalues --- 0.02149 0.02156 0.02187 0.02192 0.02197 Eigenvalues --- 0.02204 0.02210 0.02217 0.02239 0.02260 Eigenvalues --- 0.02273 0.02283 0.02284 0.02314 0.02482 Eigenvalues --- 0.02507 0.02655 0.02818 0.02867 0.04071 Eigenvalues --- 0.04880 0.05149 0.05367 0.05638 0.05700 Eigenvalues --- 0.05730 0.05853 0.06684 0.07013 0.07067 Eigenvalues --- 0.07850 0.08442 0.08725 0.09241 0.12368 Eigenvalues --- 0.14109 0.14970 0.15405 0.15962 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16028 0.16044 0.16103 0.16274 0.17299 Eigenvalues --- 0.17667 0.19795 0.20555 0.20892 0.22089 Eigenvalues --- 0.22461 0.22761 0.23127 0.23758 0.24110 Eigenvalues --- 0.24245 0.24575 0.24907 0.24997 0.25077 Eigenvalues --- 0.25414 0.25966 0.26135 0.26987 0.27831 Eigenvalues --- 0.28382 0.28995 0.29861 0.31143 0.31598 Eigenvalues --- 0.32585 0.33792 0.34085 0.34120 0.34560 Eigenvalues --- 0.34571 0.34637 0.34906 0.35014 0.35153 Eigenvalues --- 0.35471 0.35493 0.35529 0.35618 0.35668 Eigenvalues --- 0.35705 0.35758 0.35921 0.36186 0.36432 Eigenvalues --- 0.37347 0.40023 0.40929 0.42064 0.42530 Eigenvalues --- 0.42944 0.43462 0.44308 0.46077 0.46176 Eigenvalues --- 0.46518 0.46857 0.47349 0.47514 0.47682 Eigenvalues --- 0.48099 0.49209 0.49678 0.50275 0.52313 Eigenvalues --- 0.52897 0.53314 0.55157 0.56570 0.60506 Eigenvalues --- 0.63464 0.66058 1.30089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.62344577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52470394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07703 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 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0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.795743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551654 2.612947 2 9 0 -3.555099 -0.922783 1.741035 3 9 0 -6.939259 -0.986350 -1.489672 4 8 0 -0.783662 0.305876 -1.222792 5 7 0 -2.202651 2.004560 0.783868 6 7 0 1.568930 -1.037420 0.238791 7 7 0 -1.993796 2.742330 -0.326075 8 7 0 -3.828342 3.466534 0.764660 9 7 0 8.696009 0.782089 -1.730429 10 6 0 -1.506523 -0.179913 -0.117326 11 6 0 -0.867714 -1.538438 0.290354 12 6 0 -1.386787 0.833850 1.046030 13 6 0 -2.976340 -0.397642 -0.489748 14 6 0 -0.783188 -2.491338 -0.904655 15 6 0 0.498402 -1.350269 0.899361 16 6 0 -3.934559 -0.763532 0.453697 17 6 0 -3.420676 -0.238490 -1.802993 18 6 0 2.668656 -0.933053 1.066945 19 6 0 -5.270123 -0.967427 0.153981 20 6 0 -4.752584 -0.434119 -2.157522 21 6 0 -3.305241 2.438827 1.412619 22 6 0 2.415553 -1.174327 2.389870 23 6 0 -5.652262 -0.795307 -1.167855 24 6 0 3.973393 -0.574187 0.479875 25 6 0 -2.992451 3.607952 -0.293013 26 6 0 5.157658 -0.666762 1.223296 27 6 0 4.033504 -0.131286 -0.847735 28 6 0 6.374802 -0.316788 0.660776 29 6 0 5.246236 0.219695 -1.421568 30 6 0 6.420264 0.128647 -0.665905 31 6 0 7.680863 0.490595 -1.255532 32 1 0 -1.519943 -1.970043 1.056772 33 1 0 -0.342291 1.143739 1.130139 34 1 0 -1.717402 0.407361 1.992950 35 1 0 -0.124244 -2.073213 -1.666303 36 1 0 -1.773026 -2.650731 -1.338300 37 1 0 -0.383660 -3.455806 -0.584208 38 1 0 -1.025747 1.241023 -1.342360 39 1 0 -2.695441 0.037602 -2.559357 40 1 0 -5.980280 -1.247135 0.921852 41 1 0 -5.094473 -0.311581 -3.178022 42 1 0 -3.673162 1.985865 2.322793 43 1 0 3.094757 -1.143886 3.228898 44 1 0 -3.114137 4.364710 -1.054576 45 1 0 5.135052 -1.026026 2.246331 46 1 0 3.116474 -0.063960 -1.420982 47 1 0 7.289164 -0.391614 1.238376 48 1 0 5.289804 0.564645 -2.448510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531819 4.239662 6.295431 0.000000 5 N 4.975194 3.363721 6.045658 2.987598 0.000000 6 N 2.561260 5.340931 8.682135 3.078206 4.876020 7 N 5.885898 4.488169 6.301954 2.864408 1.349036 8 N 7.044504 4.504894 5.881156 4.817656 2.186460 9 N 9.345421 12.847073 15.736803 9.505190 11.251530 10 C 3.802662 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351138 2.387083 3.818173 12 C 3.569633 2.875825 6.369684 2.406257 1.450836 13 C 4.989723 2.363710 4.129305 2.416635 2.826883 14 C 3.953371 4.140475 6.364311 2.815247 5.007902 15 C 1.744671 4.161974 7.820404 2.981616 4.308585 16 C 5.224514 1.351514 3.585325 3.725909 3.281897 17 C 6.219250 3.611988 3.610803 2.754416 3.634103 18 C 2.535089 6.260162 9.942392 4.323926 5.695554 19 C 6.535728 2.337101 2.342642 4.862626 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593592 21 C 5.819594 3.386843 5.775917 4.225308 1.341499 22 C 1.715363 6.011069 10.129102 5.047505 5.832013 23 C 7.479771 3.588312 1.340308 4.991882 4.852658 24 C 3.981169 7.641350 11.096620 5.128660 6.699692 25 C 7.008964 4.998148 6.173889 4.080067 2.086701 26 C 4.698799 8.731881 12.401522 6.498358 7.842399 27 C 4.972757 8.056990 11.024734 4.851480 6.790699 28 C 6.074041 10.006853 13.503220 7.428266 8.886873 29 C 6.290227 9.421826 12.245223 6.033789 7.970923 30 C 6.756126 10.315364 13.431258 7.227592 8.942906 31 C 8.189861 11.714260 14.696399 8.466603 10.204660 32 H 2.789595 2.388897 6.068032 3.304289 4.042033 33 H 3.266896 3.868571 7.410849 2.536357 2.078907 34 H 3.216442 2.282515 6.429532 3.350099 2.061162 35 H 4.400096 4.970333 6.903398 2.508306 5.191469 36 H 4.818928 3.955236 5.429829 3.119889 5.134190 37 H 3.892174 4.677712 7.063566 3.836410 5.915738 38 H 5.159669 4.537289 6.320800 0.973346 2.547339 39 H 6.418628 4.489401 4.494741 2.348037 3.910104 40 H 6.953084 2.580265 2.608274 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424363 42 H 5.676778 2.968604 5.834067 4.872653 2.128624 43 H 2.451554 6.817860 11.089238 6.079596 6.629738 44 H 7.964978 5.997288 6.592019 4.683327 3.127458 45 H 4.424567 8.705441 12.639157 6.988558 8.072493 46 H 4.904311 7.432752 10.098183 3.922641 6.118270 47 H 6.775135 10.868893 14.499792 8.468432 9.800142 48 H 7.116326 9.899345 12.364261 6.201317 8.286044 6 7 8 9 10 6 N 0.000000 7 N 5.224806 0.000000 8 N 7.049304 2.253827 0.000000 9 N 7.614703 10.958406 13.049563 0.000000 10 C 3.212560 2.969935 4.411952 10.373967 0.000000 11 C 2.488154 4.469118 5.834384 10.046552 1.555593 12 C 3.590202 2.427638 3.601581 10.458211 1.547724 13 C 4.647532 3.294178 4.151061 11.797236 1.531818 14 C 2.992291 5.402926 6.896073 10.062425 2.546721 15 C 1.296247 4.945918 6.476145 8.869245 2.534386 16 C 5.514488 4.082361 4.242810 12.910871 2.561647 17 C 5.450076 3.619747 4.526173 12.159806 2.551252 18 C 1.380626 6.098147 7.852307 6.862652 4.404751 19 C 6.839937 4.972632 4.702305 14.200868 3.854669 20 C 6.787328 4.588566 4.960692 13.510226 3.842386 21 C 6.100795 2.198876 1.322750 12.516130 3.526176 22 C 2.315741 6.492990 7.947649 7.761994 4.759997 23 C 7.360902 5.158280 5.022409 14.445675 4.320819 24 C 2.460518 6.874313 8.790654 5.387767 5.526443 25 C 6.532112 1.322008 1.355502 12.110811 4.072686 26 C 3.739734 8.072531 9.901651 4.831520 6.815101 27 C 2.841785 6.697622 8.795041 4.832427 5.588180 28 C 4.877887 8.964681 10.882484 3.509045 7.920824 29 C 4.226075 7.744795 9.882790 3.508934 6.889157 30 C 5.070861 8.817212 10.872991 2.595999 7.951735 31 C 6.474840 9.976633 12.058158 1.158023 9.281872 32 H 3.328665 4.933889 5.913578 10.941133 2.140853 33 H 3.033928 2.720941 4.204938 9.487070 2.159550 34 H 3.995553 3.302476 3.914499 11.065401 2.200597 35 H 2.751197 5.336749 7.093569 9.271123 2.809735 36 H 4.032202 5.491670 6.787319 11.024459 2.768888 37 H 3.215357 6.409061 7.848826 10.085334 3.494320 38 H 3.797853 2.055207 4.152947 9.740316 1.936726 39 H 5.212500 3.577067 4.908170 11.445807 2.724766 40 H 7.582949 5.776263 5.184036 15.051438 4.715226 41 H 7.523455 5.203285 5.605532 13.909314 4.717900 42 H 6.400222 3.226300 2.155050 13.071881 3.916516 43 H 3.358605 7.323515 8.675122 7.725175 5.770462 44 H 7.265461 2.101903 2.150914 12.360077 4.910851 45 H 4.092380 8.463938 10.135131 5.635984 7.100232 46 H 2.469284 5.932027 8.091470 5.651793 4.804691 47 H 5.842714 9.921816 11.777464 3.488638 8.902069 48 H 4.861389 7.892900 10.093861 3.487858 7.223492 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530754 3.902100 3.060331 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842079 4.493776 17 C 3.548179 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423686 5.880130 4.269740 2.216338 19 C 4.441380 4.372717 2.449588 4.855471 5.829069 20 C 4.722693 4.816543 2.436769 4.643052 6.144650 21 C 4.797880 2.528004 3.431141 6.003086 5.393364 22 C 3.914127 4.505160 6.161813 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162720 6.512452 24 C 4.939840 5.570873 7.019268 5.312011 3.585224 25 C 5.598228 3.473735 4.010455 6.515849 6.179949 26 C 6.159165 6.716623 8.316782 6.568935 4.720252 27 C 5.224678 5.822146 7.024031 5.364104 4.127373 28 C 7.354161 7.855867 9.422000 7.643040 5.971354 29 C 6.588027 7.103747 8.298201 6.631052 5.513023 30 C 7.537124 8.023595 9.412979 7.668836 6.301246 31 C 8.921037 9.361478 10.721537 8.980824 7.721404 32 H 1.095026 2.807073 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189100 2.641988 34 H 2.721569 1.089888 2.897713 4.203728 3.032324 35 H 2.160379 4.171544 3.510879 1.090479 2.737329 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765759 3.750085 39 H 3.734346 3.917321 2.133454 3.576352 4.908111 40 H 5.159649 5.044413 3.426063 5.647471 6.479542 41 H 5.603596 5.735989 3.423553 5.339168 6.998870 42 H 4.941867 2.860904 3.751939 6.230065 5.527919 43 H 4.948928 5.362890 7.158451 5.825834 3.494337 44 H 6.457740 4.456822 4.797710 7.243011 7.037705 45 H 6.334162 6.887252 8.583453 6.863047 4.839213 46 H 4.580012 5.212635 6.172594 4.622350 3.727316 47 H 8.291478 8.764181 10.409947 8.611869 6.866469 48 H 7.059700 7.540633 8.549379 6.971640 6.150827 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767489 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401569 4.185870 6.868515 4.128861 4.805676 22 C 6.651424 7.246893 1.368359 8.006973 8.521084 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910261 7.745736 1.475051 9.257615 9.116916 25 C 4.533764 4.154340 7.383653 5.130467 4.786732 26 C 9.125243 9.106572 2.508085 10.486775 10.473631 27 C 8.098363 7.515903 2.484279 9.394681 8.888340 28 C 10.321113 10.100874 3.778925 11.674093 11.479341 29 C 9.421801 8.687392 3.763701 10.699786 10.047163 30 C 10.453317 9.913216 4.266678 11.770248 11.286016 31 C 11.807299 11.138915 5.704638 13.108798 12.500371 32 H 2.765816 3.845688 4.315068 3.985489 4.810480 33 H 4.123062 4.471048 3.658259 5.449168 5.722677 34 H 2.942121 4.210397 4.678856 4.230091 5.210262 35 H 4.552819 3.775096 4.070736 5.569225 4.934517 36 H 3.383045 2.957971 5.335181 4.158137 3.802927 37 H 4.575420 4.589120 4.290363 5.533035 5.540163 38 H 3.962984 2.852512 4.917313 5.013084 4.166521 39 H 3.354954 1.083641 6.547195 3.873148 2.148448 40 H 2.153606 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334821 4.693997 7.093369 3.996994 5.205256 43 H 7.566881 8.281940 2.213607 8.913892 9.544530 44 H 5.408035 4.673708 8.124521 5.877122 5.189389 45 H 9.248798 9.498300 2.735453 10.613624 10.840185 46 H 7.329453 6.550627 2.673133 8.580895 7.912115 47 H 11.257264 11.134362 4.655281 12.619158 12.511499 48 H 9.760929 8.771213 4.633783 10.983272 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756782 8.825571 0.000000 24 C 7.932640 2.536753 9.768170 0.000000 25 C 2.091380 7.701595 5.218107 8.161533 0.000000 26 C 9.016717 3.022856 11.071969 1.401331 9.327199 27 C 8.097645 3.766668 9.713777 1.400830 7.978324 28 C 10.092666 4.404633 12.174692 2.421929 10.200917 29 C 9.278196 4.948043 10.948601 2.421955 8.979414 30 C 10.209928 5.203193 12.118231 2.791768 10.042102 31 C 11.472101 6.616979 13.395277 4.229744 11.160823 32 H 4.769910 4.230655 4.837875 5.697189 5.924882 33 H 3.245939 3.816551 6.102169 4.690335 3.888580 34 H 2.642890 4.443040 5.188470 5.969755 4.134629 35 H 6.321155 4.869405 5.695654 4.862488 6.510620 36 H 5.984884 5.798553 4.303501 6.374882 6.461481 37 H 6.875293 4.678235 5.931026 5.331033 7.535733 38 H 3.771038 5.621922 5.057838 5.622004 3.251370 39 H 4.681274 7.217055 3.372359 7.354221 4.239331 40 H 4.580721 8.523520 2.163012 9.986181 5.828799 41 H 5.642701 9.388623 2.141469 9.781378 5.301369 42 H 1.081183 6.860303 4.882251 8.271639 3.152297 43 H 7.556102 1.079913 9.796085 2.941714 8.487516 44 H 3.135697 8.551176 5.751581 8.773844 1.080495 45 H 9.161813 2.727319 11.317068 2.161938 9.694241 46 H 7.451956 4.030732 8.802821 2.146602 7.216246 47 H 10.967368 5.068595 13.169412 3.406316 11.137920 48 H 9.607064 5.890269 11.100377 3.406658 9.083151 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790871 1.386792 2.428504 0.000000 30 C 2.407473 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805632 6.152150 8.075708 7.531155 8.391603 33 H 5.791031 4.968426 6.890049 6.212624 7.070243 34 H 7.000897 6.436812 8.233033 7.757990 8.565559 35 H 6.182748 4.661330 7.123055 5.844602 6.977074 36 H 7.650640 6.348547 8.708081 7.583951 8.677964 37 H 6.461582 5.534728 7.555145 6.775412 7.690797 38 H 6.961087 5.265350 7.823519 6.355089 7.558972 39 H 8.745042 6.945277 9.631415 8.024833 9.310721 40 H 11.157122 10.229977 12.392810 11.561914 12.577251 41 H 11.162613 9.422457 12.094654 10.502268 11.793799 42 H 9.285941 8.598097 10.441555 9.833374 10.689192 43 H 2.916445 4.304131 4.247121 5.302363 5.277104 44 H 9.946206 8.446629 10.719087 9.338719 10.440311 45 H 1.084520 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395774 3.329847 0.000000 34 H 9.944191 2.562707 1.782589 0.000000 35 H 8.225663 3.061660 4.268069 4.699099 0.000000 36 H 9.962469 2.502750 4.747440 4.522415 1.777525 37 H 9.003404 2.488262 4.908819 4.831632 1.774765 38 H 8.739321 4.038688 2.567065 3.506803 3.449900 39 H 10.467704 4.299863 4.513671 4.670843 3.444436 40 H 13.942293 4.520553 6.127526 4.696460 6.455549 41 H 12.944058 5.784569 6.577342 6.217751 5.485601 42 H 11.998088 4.678500 3.636798 2.534850 6.706997 43 H 6.619215 5.166829 4.631557 5.204883 5.931999 44 H 11.470884 6.865008 4.778155 5.186414 7.124642 45 H 4.587411 6.826066 5.996253 7.005350 6.638185 46 H 4.600929 5.591849 4.464281 5.936617 3.820933 47 H 2.674191 8.951244 7.785122 9.073366 8.137785 48 H 2.673170 8.067484 6.697953 8.297725 6.073060 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962851 4.800758 0.000000 39 H 3.093374 4.631355 2.391062 0.000000 40 H 4.977886 6.202306 5.988738 4.955757 0.000000 41 H 4.459620 6.229429 4.725967 2.502005 4.297544 42 H 6.205814 6.991656 4.582241 5.346686 4.211617 43 H 6.842893 5.655451 6.600208 8.272013 9.364263 44 H 7.148111 8.296820 3.768503 4.600384 6.604078 45 H 7.950521 6.661228 7.481554 9.248922 11.196148 46 H 5.532217 4.945275 4.343634 5.923222 9.467824 47 H 9.688454 8.460691 8.857959 10.691086 13.300761 48 H 7.839310 7.199156 6.447267 8.003387 11.901961 41 42 43 44 45 41 H 0.000000 42 H 6.128405 0.000000 43 H 10.430956 7.511398 0.000000 44 H 5.504403 4.168697 9.340404 0.000000 45 H 11.600742 9.309241 2.267627 10.392552 0.000000 46 H 8.400485 8.019774 4.773688 7.652966 4.295278 47 H 13.147829 11.269469 4.703312 11.666572 2.461433 48 H 10.446682 10.252803 6.322205 9.327904 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7561497659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000591 -0.000003219 -0.000002025 2 9 0.000000504 -0.000002437 -0.000000106 3 9 -0.000000234 0.000001284 0.000000520 4 8 -0.000000293 0.000001402 0.000000593 5 7 -0.000000241 -0.000001174 0.000002969 6 7 -0.000000132 -0.000000271 -0.000001332 7 7 -0.000000103 0.000000259 0.000003724 8 7 0.000000006 -0.000001346 0.000005277 9 7 -0.000000605 0.000002716 -0.000000888 10 6 0.000000198 0.000000004 0.000000292 11 6 0.000000186 -0.000000298 -0.000001509 12 6 0.000000300 -0.000001425 0.000001452 13 6 -0.000000075 0.000000392 0.000000227 14 6 -0.000000006 0.000000933 -0.000002808 15 6 0.000000638 -0.000000996 -0.000001812 16 6 0.000000083 -0.000000923 0.000000249 17 6 -0.000000546 0.000001936 0.000000395 18 6 0.000000158 -0.000001071 -0.000001838 19 6 -0.000000056 -0.000000604 -0.000000046 20 6 -0.000000518 0.000002226 0.000000729 21 6 0.000000171 -0.000001859 0.000003971 22 6 0.000000709 -0.000002830 -0.000001706 23 6 -0.000000104 0.000001000 0.000000477 24 6 0.000000255 -0.000000329 -0.000001479 25 6 -0.000000407 0.000000041 0.000005370 26 6 0.000000444 -0.000001083 -0.000001894 27 6 -0.000000226 0.000001356 -0.000001197 28 6 -0.000000006 -0.000000401 -0.000001612 29 6 -0.000000358 0.000002049 -0.000000771 30 6 -0.000000137 0.000001329 -0.000001332 31 6 -0.000000136 0.000002145 -0.000001178 32 1 0.000000348 -0.000001440 -0.000001899 33 1 0.000000162 -0.000001420 0.000001622 34 1 0.000000379 -0.000002626 0.000000997 35 1 -0.000000242 0.000002015 -0.000002368 36 1 -0.000000129 0.000001476 -0.000002732 37 1 0.000000109 0.000000685 -0.000004052 38 1 -0.000000444 0.000001575 0.000001886 39 1 -0.000000556 0.000002931 0.000000824 40 1 0.000000356 -0.000001607 0.000000004 41 1 -0.000000702 0.000003490 0.000000932 42 1 0.000000330 -0.000003142 0.000003346 43 1 0.000000891 -0.000003737 -0.000001972 44 1 -0.000000577 0.000001021 0.000006185 45 1 0.000000594 -0.000002340 -0.000002311 46 1 -0.000000295 0.000001920 -0.000000686 47 1 0.000000345 -0.000000966 -0.000002017 48 1 -0.000000628 0.000003359 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001694 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 0.000000063 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= 6.91D-11 DEPred=-1.80D-11 R=-3.85D+00 Trust test=-3.85D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00271 0.00349 0.00467 0.00571 Eigenvalues --- 0.00878 0.00973 0.01314 0.01501 0.01511 Eigenvalues --- 0.01615 0.01836 0.01946 0.02092 0.02110 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02198 Eigenvalues --- 0.02203 0.02210 0.02217 0.02239 0.02264 Eigenvalues --- 0.02273 0.02283 0.02287 0.02314 0.02485 Eigenvalues --- 0.02507 0.02666 0.02818 0.02873 0.04069 Eigenvalues --- 0.04884 0.05148 0.05368 0.05638 0.05700 Eigenvalues --- 0.05729 0.05843 0.06700 0.07101 0.07133 Eigenvalues --- 0.07866 0.08464 0.08732 0.09239 0.12378 Eigenvalues --- 0.14171 0.14984 0.15338 0.15966 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16028 0.16044 0.16104 0.16280 0.17302 Eigenvalues --- 0.17738 0.19907 0.20527 0.20773 0.22088 Eigenvalues --- 0.22455 0.22763 0.23134 0.23757 0.24102 Eigenvalues --- 0.24259 0.24609 0.24910 0.24997 0.25090 Eigenvalues --- 0.25461 0.25967 0.26151 0.27035 0.27863 Eigenvalues --- 0.28426 0.29005 0.29867 0.31132 0.31615 Eigenvalues --- 0.32564 0.33794 0.34125 0.34136 0.34563 Eigenvalues --- 0.34572 0.34641 0.34912 0.35020 0.35191 Eigenvalues --- 0.35470 0.35492 0.35535 0.35626 0.35671 Eigenvalues --- 0.35709 0.35766 0.35921 0.36194 0.36447 Eigenvalues --- 0.37444 0.40090 0.41137 0.42075 0.42595 Eigenvalues --- 0.43005 0.43438 0.44422 0.46079 0.46130 Eigenvalues --- 0.46524 0.46838 0.47353 0.47500 0.47665 Eigenvalues --- 0.48107 0.49286 0.49688 0.50430 0.52316 Eigenvalues --- 0.52909 0.53293 0.55159 0.56561 0.60607 Eigenvalues --- 0.63570 0.66111 1.30135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.85937836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35392 0.64608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 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3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.263424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551658 2.612942 2 9 0 -3.555101 -0.922795 1.741029 3 9 0 -6.939258 -0.986348 -1.489682 4 8 0 -0.783662 0.305884 -1.222788 5 7 0 -2.202656 2.004556 0.783879 6 7 0 1.568930 -1.037420 0.238788 7 7 0 -1.993801 2.742331 -0.326061 8 7 0 -3.828340 3.466538 0.764686 9 7 0 8.696011 0.782079 -1.730434 10 6 0 -1.506523 -0.179911 -0.117326 11 6 0 -0.867714 -1.538437 0.290348 12 6 0 -1.386791 0.833846 1.046036 13 6 0 -2.976340 -0.397640 -0.489750 14 6 0 -0.783187 -2.491333 -0.904664 15 6 0 0.498402 -1.350270 0.899357 16 6 0 -3.934559 -0.763537 0.453691 17 6 0 -3.420675 -0.238481 -1.802995 18 6 0 2.668656 -0.933053 1.066942 19 6 0 -5.270123 -0.967432 0.153973 20 6 0 -4.752582 -0.434110 -2.157527 21 6 0 -3.305240 2.438825 1.412637 22 6 0 2.415552 -1.174330 2.389868 23 6 0 -5.652261 -0.795305 -1.167863 24 6 0 3.973394 -0.574188 0.479873 25 6 0 -2.992453 3.607957 -0.292991 26 6 0 5.157653 -0.666714 1.223310 27 6 0 4.033512 -0.131337 -0.847754 28 6 0 6.374796 -0.316744 0.660790 29 6 0 5.246245 0.219640 -1.421588 30 6 0 6.420266 0.128641 -0.665908 31 6 0 7.680865 0.490587 -1.255536 32 1 0 -1.519942 -1.970045 1.056766 33 1 0 -0.342296 1.143735 1.130149 34 1 0 -1.717408 0.407351 1.992952 35 1 0 -0.124243 -2.073204 -1.666310 36 1 0 -1.773025 -2.650724 -1.338310 37 1 0 -0.383658 -3.455801 -0.584221 38 1 0 -1.025749 1.241031 -1.342352 39 1 0 -2.695439 0.037618 -2.559356 40 1 0 -5.980280 -1.247146 0.921841 41 1 0 -5.094470 -0.311566 -3.178026 42 1 0 -3.673160 1.985860 2.322810 43 1 0 3.094756 -1.143894 3.228896 44 1 0 -3.114140 4.364719 -1.054549 45 1 0 5.135041 -1.025936 2.246360 46 1 0 3.116487 -0.064048 -1.421013 47 1 0 7.289153 -0.391531 1.238402 48 1 0 5.289818 0.564551 -2.448543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531817 4.239662 6.295431 0.000000 5 N 4.975191 3.363722 6.045658 2.987598 0.000000 6 N 2.561260 5.340933 8.682136 3.078207 4.876023 7 N 5.885896 4.488170 6.301952 2.864408 1.349036 8 N 7.044500 4.504903 5.881171 4.817660 2.186460 9 N 9.345422 12.847078 15.736802 9.505192 11.251541 10 C 3.802661 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569631 2.875825 6.369683 2.406257 1.450836 13 C 4.989723 2.363710 4.129305 2.416636 2.826883 14 C 3.953372 4.140472 6.364309 2.815249 5.007903 15 C 1.744671 4.161975 7.820405 2.981616 4.308586 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219250 3.611988 3.610803 2.754416 3.634103 18 C 2.535089 6.260163 9.942393 4.323925 5.695556 19 C 6.535729 2.337101 2.342642 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593592 21 C 5.819590 3.386851 5.775928 4.225312 1.341499 22 C 1.715363 6.011070 10.129102 5.047503 5.832012 23 C 7.479772 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641353 11.096620 5.128661 6.699696 25 C 7.008960 4.998152 6.173895 4.080070 2.086701 26 C 4.698799 8.731878 12.401521 6.498351 7.842380 27 C 4.972760 8.057000 11.024735 4.851492 6.790733 28 C 6.074041 10.006851 13.503219 7.428260 8.886859 29 C 6.290229 9.421836 12.245224 6.033799 7.970955 30 C 6.756127 10.315368 13.431258 7.227594 8.942915 31 C 8.189863 11.714264 14.696399 8.466605 10.204671 32 H 2.789595 2.388895 6.068034 3.304289 4.042032 33 H 3.266892 3.868571 7.410849 2.536358 2.078908 34 H 3.216441 2.282514 6.429530 3.350099 2.061162 35 H 4.400096 4.970331 6.903396 2.508307 5.191469 36 H 4.818928 3.955232 5.429827 3.119890 5.134189 37 H 3.892176 4.677709 7.063565 3.836411 5.915738 38 H 5.159667 4.537290 6.320800 0.973346 2.547339 39 H 6.418627 4.489401 4.494742 2.348036 3.910103 40 H 6.953085 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424362 42 H 5.676775 2.968616 5.834082 4.872657 2.128624 43 H 2.451554 6.817861 11.089239 6.079594 6.629737 44 H 7.964975 5.997292 6.592025 4.683329 3.127458 45 H 4.424566 8.705434 12.639156 6.988546 8.072455 46 H 4.904314 7.432768 10.098186 3.922665 6.118329 47 H 6.775134 10.868888 14.499790 8.468423 9.800115 48 H 7.116329 9.899359 12.364263 6.201334 8.286093 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049307 2.253827 0.000000 9 N 7.614703 10.958419 13.049572 0.000000 10 C 3.212562 2.969934 4.411957 10.373970 0.000000 11 C 2.488154 4.469118 5.834388 10.046552 1.555593 12 C 3.590205 2.427638 3.601582 10.458220 1.547724 13 C 4.647533 3.294176 4.151070 11.797238 1.531818 14 C 2.992290 5.402926 6.896079 10.062421 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514489 4.082361 4.242821 12.910873 2.561648 17 C 5.450077 3.619744 4.526184 12.159806 2.551252 18 C 1.380626 6.098148 7.852307 6.862653 4.404751 19 C 6.839937 4.972631 4.702318 14.200869 3.854669 20 C 6.787328 4.588564 4.960706 13.510225 3.842386 21 C 6.100798 2.198877 1.322750 12.516139 3.526180 22 C 2.315741 6.492989 7.947645 7.761996 4.759996 23 C 7.360902 5.158278 5.022423 14.445676 4.320819 24 C 2.460518 6.874318 8.790656 5.387767 5.526445 25 C 6.532115 1.322008 1.355502 12.110823 4.072688 26 C 3.739737 8.072511 9.901625 4.831520 6.815095 27 C 2.841781 6.697659 8.795077 4.832427 5.588191 28 C 4.877890 8.964666 10.882463 3.509045 7.920820 29 C 4.226072 7.744831 9.882825 3.508934 6.889166 30 C 5.070861 8.817222 10.872998 2.595999 7.951738 31 C 6.474840 9.976645 12.058167 1.158023 9.281875 32 H 3.328665 4.933887 5.913582 10.941133 2.140853 33 H 3.033932 2.720943 4.204936 9.487082 2.159551 34 H 3.995557 3.302476 3.914498 11.065411 2.200596 35 H 2.751197 5.336749 7.093575 9.271119 2.809735 36 H 4.032202 5.491670 6.787326 11.024455 2.768888 37 H 3.215356 6.409061 7.848832 10.085328 3.494321 38 H 3.797855 2.055206 4.152951 9.740322 1.936726 39 H 5.212501 3.577063 4.908178 11.445807 2.724766 40 H 7.582950 5.776262 5.184049 15.051440 4.715226 41 H 7.523456 5.203282 5.605545 13.909312 4.717900 42 H 6.400225 3.226300 2.155050 13.071889 3.916522 43 H 3.358605 7.323515 8.675118 7.725179 5.770462 44 H 7.265464 2.101903 2.150913 12.360089 4.910854 45 H 4.092387 8.463899 10.135082 5.635984 7.100222 46 H 2.469276 5.932093 8.091535 5.651793 4.804711 47 H 5.842718 9.921788 11.777426 3.488639 8.902062 48 H 4.861385 7.892957 10.093918 3.487858 7.223507 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842077 4.493776 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423688 5.880130 4.269741 2.216338 19 C 4.441379 4.372716 2.449588 4.855469 5.829069 20 C 4.722693 4.816542 2.436769 4.643051 6.144650 21 C 4.797883 2.528004 3.431150 6.003090 5.393366 22 C 3.914127 4.505160 6.161814 4.777067 2.434757 23 C 5.056730 5.074418 2.789001 5.162719 6.512453 24 C 4.939840 5.570877 7.019269 5.312010 3.585224 25 C 5.598230 3.473735 4.010460 6.515853 6.179950 26 C 6.159169 6.716610 8.316779 6.568948 4.720255 27 C 5.224674 5.822173 7.024038 5.364085 4.127371 28 C 7.354163 7.855858 9.421997 7.643050 5.971356 29 C 6.588023 7.103772 8.298208 6.631036 5.513022 30 C 7.537124 8.023603 9.412981 7.668833 6.301246 31 C 8.921037 9.361487 10.721539 8.980820 7.721404 32 H 1.095026 2.807072 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641988 34 H 2.721568 1.089888 2.897711 4.203726 3.032325 35 H 2.160379 4.171545 3.510878 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765760 3.750085 39 H 3.734347 3.917320 2.133453 3.576353 4.908111 40 H 5.159648 5.044413 3.426063 5.647468 6.479542 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941872 2.860904 3.751949 6.230071 5.527921 43 H 4.948928 5.362890 7.158451 5.825835 3.494337 44 H 6.457742 4.456822 4.797714 7.243014 7.037706 45 H 6.334170 6.887224 8.583447 6.863073 4.839218 46 H 4.580004 5.212682 6.172607 4.622314 3.727311 47 H 8.291482 8.764163 10.409942 8.611886 6.866471 48 H 7.059695 7.540670 8.549389 6.971612 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401579 4.185879 6.868515 4.128872 4.805686 22 C 6.651425 7.246893 1.368359 8.006974 8.521084 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745736 1.475051 9.257616 9.116916 25 C 4.533769 4.154344 7.383654 5.130472 4.786738 26 C 9.125240 9.106569 2.508085 10.486773 10.473629 27 C 8.098370 7.515907 2.484279 9.394686 8.888342 28 C 10.321111 10.100872 3.778925 11.674091 11.479339 29 C 9.421808 8.687395 3.763701 10.699791 10.047165 30 C 10.453320 9.913216 4.266679 11.770250 11.286016 31 C 11.807301 11.138915 5.704638 13.108799 12.500370 32 H 2.765816 3.845689 4.315068 3.985489 4.810481 33 H 4.123062 4.471048 3.658261 5.449168 5.722677 34 H 2.942119 4.210396 4.678860 4.230089 5.210260 35 H 4.552817 3.775096 4.070737 5.569223 4.934515 36 H 3.383042 2.957972 5.335181 4.158133 3.802927 37 H 4.575418 4.589121 4.290364 5.533033 5.540163 38 H 3.962984 2.852511 4.917313 5.013083 4.166520 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334834 4.694008 7.093369 3.997009 5.205269 43 H 7.566882 8.281940 2.213607 8.913893 9.544530 44 H 5.408039 4.673713 8.124521 5.877127 5.189394 45 H 9.248793 9.498297 2.735455 10.613621 10.840183 46 H 7.329465 6.550635 2.673134 8.580904 7.912120 47 H 11.257259 11.134358 4.655281 12.619155 12.511496 48 H 9.760938 8.771219 4.633783 10.983279 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756793 8.825572 0.000000 24 C 7.932642 2.536753 9.768170 0.000000 25 C 2.091380 7.701592 5.218113 8.161536 0.000000 26 C 9.016694 3.022854 11.071968 1.401331 9.327175 27 C 8.097677 3.766672 9.713780 1.400830 7.978362 28 C 10.092648 4.404631 12.174691 2.421930 10.200898 29 C 9.278227 4.948046 10.948603 2.421955 8.979452 30 C 10.209935 5.203194 12.118232 2.791768 10.042111 31 C 11.472109 6.616981 13.395277 4.229744 11.160833 32 H 4.769913 4.230655 4.837876 5.697189 5.924883 33 H 3.245936 3.816549 6.102169 4.690340 3.888579 34 H 2.642890 4.443042 5.188468 5.969761 4.134629 35 H 6.321160 4.869406 5.695652 4.862487 6.510624 36 H 5.984889 5.798553 4.303499 6.374882 6.461485 37 H 6.875297 4.678236 5.931025 5.331031 7.535736 38 H 3.771041 5.621920 5.057838 5.622006 3.251372 39 H 4.681280 7.217054 3.372359 7.354220 4.239334 40 H 4.580732 8.523521 2.163012 9.986182 5.828804 41 H 5.642711 9.388623 2.141469 9.781378 5.301375 42 H 1.081183 6.860300 4.882265 8.271641 3.152297 43 H 7.556098 1.079913 9.796086 2.941716 8.487513 44 H 3.135697 8.551174 5.751587 8.773847 1.080495 45 H 9.161769 2.727313 11.317067 2.161938 9.694195 46 H 7.452015 4.030738 8.802827 2.146602 7.216315 47 H 10.967335 5.068592 13.169409 3.406316 11.137885 48 H 9.607114 5.890274 11.100380 3.406658 9.083212 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805636 6.152146 8.075711 7.531152 8.391603 33 H 5.791013 4.968460 6.890038 6.212656 7.070253 34 H 7.000887 6.436837 8.233027 7.758014 8.565568 35 H 6.182762 4.661310 7.123065 5.844584 6.977071 36 H 7.650652 6.348529 8.708091 7.583935 8.677961 37 H 6.461602 5.534700 7.555160 6.775386 7.690792 38 H 6.961075 5.265372 7.823510 6.355110 7.558977 39 H 8.745039 6.945280 9.631411 8.024836 9.310721 40 H 11.157120 10.229982 12.392809 11.561919 12.577253 41 H 11.162612 9.422458 12.094652 10.502268 11.793798 42 H 9.285920 8.598127 10.441538 9.833403 10.689198 43 H 2.916439 4.304138 4.247118 5.302370 5.277108 44 H 9.946181 8.446668 10.719067 9.338759 10.440321 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395785 3.329845 0.000000 34 H 9.944201 2.562704 1.782589 0.000000 35 H 8.225659 3.061660 4.268071 4.699099 0.000000 36 H 9.962465 2.502750 4.747441 4.522413 1.777525 37 H 9.003398 2.488262 4.908820 4.831631 1.774765 38 H 8.739327 4.038688 2.567068 3.506803 3.449901 39 H 10.467704 4.299865 4.513672 4.670841 3.444437 40 H 13.942295 4.520553 6.127526 4.696458 6.455546 41 H 12.944057 5.784571 6.577343 6.217749 5.485600 42 H 11.998095 4.678504 3.636794 2.534850 6.707003 43 H 6.619219 5.166828 4.631556 5.204886 5.931999 44 H 11.470895 6.865010 4.778155 5.186414 7.124646 45 H 4.587410 6.826074 5.996217 7.005326 6.638210 46 H 4.600929 5.591841 4.464341 5.936658 3.820891 47 H 2.674191 8.951249 7.785099 9.073351 8.137802 48 H 2.673170 8.067478 6.697999 8.297759 6.073030 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962852 4.800759 0.000000 39 H 3.093377 4.631357 2.391060 0.000000 40 H 4.977882 6.202303 5.988737 4.955757 0.000000 41 H 4.459621 6.229430 4.725966 2.502005 4.297544 42 H 6.205821 6.991661 4.582244 5.346693 4.211632 43 H 6.842893 5.655452 6.600207 8.272012 9.364264 44 H 7.148115 8.296824 3.768505 4.600387 6.604083 45 H 7.950545 6.661267 7.481533 9.248918 11.196145 46 H 5.532184 4.945223 4.343678 5.923230 9.467833 47 H 9.688471 8.460717 8.857943 10.691081 13.300757 48 H 7.839283 7.199116 6.447300 8.003392 11.901968 41 42 43 44 45 41 H 0.000000 42 H 6.128416 0.000000 43 H 10.430956 7.511394 0.000000 44 H 5.504408 4.168697 9.340402 0.000000 45 H 11.600741 9.309198 2.267610 10.392505 0.000000 46 H 8.400487 8.019828 4.773698 7.653037 4.295278 47 H 13.147827 11.269438 4.703305 11.666535 2.461431 48 H 10.446682 10.252848 6.322214 9.327969 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556204135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000003150 -0.000001934 2 9 0.000000455 -0.000002413 -0.000000218 3 9 -0.000000295 0.000001275 0.000000504 4 8 -0.000000305 0.000001425 0.000000651 5 7 0.000000064 -0.000001125 0.000003009 6 7 0.000000344 -0.000000148 -0.000001546 7 7 -0.000000287 0.000000209 0.000004028 8 7 -0.000000160 -0.000001223 0.000005179 9 7 -0.000000494 0.000002751 -0.000000938 10 6 -0.000000070 -0.000000002 0.000000258 11 6 0.000000127 -0.000000418 -0.000001627 12 6 0.000000152 -0.000001356 0.000001474 13 6 -0.000000143 0.000000332 0.000000310 14 6 -0.000000033 0.000001008 -0.000002765 15 6 0.000000165 -0.000001146 -0.000001584 16 6 0.000000222 -0.000000861 0.000000054 17 6 -0.000000351 0.000001919 0.000000677 18 6 0.000000436 -0.000001118 -0.000001548 19 6 0.000000136 -0.000000606 0.000000184 20 6 -0.000000448 0.000002267 0.000000645 21 6 0.000000223 -0.000002059 0.000003872 22 6 0.000000665 -0.000002748 -0.000002069 23 6 -0.000000234 0.000000975 0.000000455 24 6 0.000000108 -0.000000319 -0.000001529 25 6 -0.000000327 0.000000105 0.000005211 26 6 0.000000136 -0.000001187 -0.000001987 27 6 -0.000000231 0.000001306 -0.000000806 28 6 0.000000168 -0.000000501 -0.000001479 29 6 -0.000000663 0.000002178 -0.000000970 30 6 -0.000000292 0.000001244 -0.000001146 31 6 0.000000105 0.000002214 -0.000001278 32 1 0.000000396 -0.000001427 -0.000001947 33 1 0.000000181 -0.000001436 0.000001586 34 1 0.000000439 -0.000002598 0.000000999 35 1 -0.000000222 0.000002018 -0.000002408 36 1 -0.000000105 0.000001483 -0.000002720 37 1 0.000000131 0.000000660 -0.000004029 38 1 -0.000000402 0.000001542 0.000001862 39 1 -0.000000608 0.000002900 0.000000771 40 1 0.000000296 -0.000001600 -0.000000032 41 1 -0.000000726 0.000003479 0.000000901 42 1 0.000000362 -0.000003152 0.000003404 43 1 0.000000799 -0.000003743 -0.000002038 44 1 -0.000000585 0.000001032 0.000006174 45 1 0.000000631 -0.000002424 -0.000002381 46 1 -0.000000291 0.000002015 -0.000000682 47 1 0.000000382 -0.000001034 -0.000002089 48 1 -0.000000578 0.000003456 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000092 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= -6.32D-11 DEPred=-3.26D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00134 0.00249 0.00381 0.00552 0.00574 Eigenvalues --- 0.00944 0.00973 0.01273 0.01489 0.01517 Eigenvalues --- 0.01649 0.01836 0.01960 0.02091 0.02110 Eigenvalues --- 0.02149 0.02158 0.02188 0.02192 0.02198 Eigenvalues --- 0.02205 0.02210 0.02217 0.02239 0.02264 Eigenvalues --- 0.02273 0.02284 0.02289 0.02315 0.02477 Eigenvalues --- 0.02506 0.02788 0.02827 0.02908 0.04076 Eigenvalues --- 0.04881 0.05161 0.05371 0.05636 0.05697 Eigenvalues --- 0.05724 0.05903 0.06650 0.06901 0.07062 Eigenvalues --- 0.07869 0.08429 0.08725 0.09236 0.12387 Eigenvalues --- 0.14017 0.14950 0.15405 0.15960 0.15993 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16015 Eigenvalues --- 0.16024 0.16046 0.16106 0.16270 0.17334 Eigenvalues --- 0.17675 0.19832 0.20646 0.20883 0.22091 Eigenvalues --- 0.22458 0.22760 0.23171 0.23809 0.24089 Eigenvalues --- 0.24251 0.24539 0.24908 0.24998 0.25127 Eigenvalues --- 0.25427 0.25966 0.26138 0.26960 0.27808 Eigenvalues --- 0.28294 0.29022 0.29843 0.31150 0.31592 Eigenvalues --- 0.32545 0.33826 0.34098 0.34130 0.34556 Eigenvalues --- 0.34572 0.34624 0.34916 0.35077 0.35143 Eigenvalues --- 0.35474 0.35490 0.35534 0.35618 0.35669 Eigenvalues --- 0.35702 0.35754 0.35921 0.36187 0.36443 Eigenvalues --- 0.37345 0.40155 0.40882 0.42102 0.42521 Eigenvalues --- 0.42923 0.43456 0.44291 0.46041 0.46124 Eigenvalues --- 0.46588 0.46833 0.47323 0.47540 0.47686 Eigenvalues --- 0.48091 0.49171 0.49714 0.50199 0.52299 Eigenvalues --- 0.52896 0.53303 0.55189 0.56565 0.60476 Eigenvalues --- 0.63467 0.66007 1.30165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.73751352D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41566 0.58434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 0.00000 -0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 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-2.94473 D43 1.25803 0.00000 0.00000 -0.00000 0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 -0.00000 0.00000 -0.85317 D45 -0.83201 -0.00000 0.00000 -0.00000 0.00000 -0.83201 D46 -2.91244 -0.00000 0.00000 -0.00000 0.00000 -2.91244 D47 1.25955 -0.00000 0.00000 -0.00000 0.00000 1.25955 D48 -3.04226 0.00000 0.00000 -0.00000 0.00000 -3.04226 D49 0.10070 0.00000 0.00000 -0.00000 0.00000 0.10070 D50 1.18266 0.00000 0.00000 -0.00000 0.00000 1.18266 D51 -1.95756 0.00000 0.00000 -0.00000 0.00000 -1.95756 D52 -0.93614 -0.00000 0.00000 -0.00000 -0.00000 -0.93614 D53 2.20683 -0.00000 0.00000 -0.00000 0.00000 2.20683 D54 1.10636 0.00000 -0.00000 0.00000 0.00000 1.10636 D55 -0.99474 0.00000 -0.00000 0.00000 0.00000 -0.99474 D56 -3.08719 0.00000 -0.00000 0.00000 0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11956 -0.00000 -0.00000 -0.00000 -0.00000 3.11956 D59 1.02711 -0.00000 0.00000 -0.00000 -0.00000 1.02711 D60 -3.12855 0.00000 -0.00000 0.00000 0.00000 -3.12855 D61 1.05355 0.00000 -0.00000 0.00000 -0.00000 1.05355 D62 -1.03890 0.00000 -0.00000 0.00000 -0.00000 -1.03890 D63 1.86196 0.00000 0.00000 0.00000 0.00000 1.86196 D64 -1.28269 0.00000 0.00000 0.00000 0.00000 -1.28269 D65 -2.25686 0.00000 0.00000 0.00000 0.00000 -2.25686 D66 0.88168 0.00000 0.00000 0.00000 0.00000 0.88168 D67 -0.17293 0.00000 0.00000 0.00000 0.00000 -0.17293 D68 2.96561 -0.00000 0.00000 0.00000 0.00000 2.96561 D69 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D70 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 D71 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D73 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D74 0.00757 -0.00000 0.00000 -0.00000 0.00000 0.00758 D75 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D76 -3.13272 0.00000 0.00000 -0.00000 0.00000 -3.13272 D77 3.13599 0.00000 -0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D79 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D81 0.00142 0.00000 -0.00000 0.00000 -0.00000 0.00142 D82 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 0.00000 0.00000 0.00000 0.00000 -3.12655 D87 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95667 0.00000 0.00003 0.00000 0.00003 -2.95665 D90 0.18500 0.00000 0.00003 0.00000 0.00003 0.18503 D91 0.19316 0.00000 0.00003 0.00000 0.00003 0.19319 D92 -2.94835 0.00000 0.00003 0.00000 0.00003 -2.94832 D93 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 -0.00000 -0.00000 0.00000 -0.00000 -0.00225 D96 3.13854 -0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 0.00000 -0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 -0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 -0.00000 0.00000 0.02124 D103 0.00809 -0.00000 0.00000 -0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 -0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 -0.00000 0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 -0.00000 0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.546843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551657 2.612945 2 9 0 -3.555100 -0.922788 1.741032 3 9 0 -6.939258 -0.986351 -1.489676 4 8 0 -0.783662 0.305880 -1.222790 5 7 0 -2.202654 2.004559 0.783872 6 7 0 1.568930 -1.037418 0.238790 7 7 0 -1.993798 2.742331 -0.326070 8 7 0 -3.828343 3.466536 0.764669 9 7 0 8.696010 0.782084 -1.730432 10 6 0 -1.506523 -0.179912 -0.117326 11 6 0 -0.867714 -1.538437 0.290353 12 6 0 -1.386789 0.833849 1.046033 13 6 0 -2.976340 -0.397641 -0.489748 14 6 0 -0.783188 -2.491336 -0.904657 15 6 0 0.498403 -1.350268 0.899360 16 6 0 -3.934559 -0.763534 0.453694 17 6 0 -3.420675 -0.238486 -1.802994 18 6 0 2.668656 -0.933053 1.066944 19 6 0 -5.270123 -0.967430 0.153977 20 6 0 -4.752583 -0.434116 -2.157524 21 6 0 -3.305242 2.438827 1.412625 22 6 0 2.415554 -1.174330 2.389869 23 6 0 -5.652261 -0.795307 -1.167859 24 6 0 3.973393 -0.574187 0.479875 25 6 0 -2.992452 3.607955 -0.293005 26 6 0 5.157656 -0.666744 1.223301 27 6 0 4.033507 -0.131304 -0.847742 28 6 0 6.374800 -0.316772 0.660781 29 6 0 5.246239 0.219675 -1.421576 30 6 0 6.420265 0.128644 -0.665907 31 6 0 7.680864 0.490591 -1.255534 32 1 0 -1.519943 -1.970042 1.056771 33 1 0 -0.342294 1.143739 1.130144 34 1 0 -1.717406 0.407358 1.992951 35 1 0 -0.124244 -2.073210 -1.666305 36 1 0 -1.773026 -2.650728 -1.338302 37 1 0 -0.383659 -3.455804 -0.584211 38 1 0 -1.025748 1.241027 -1.342356 39 1 0 -2.695440 0.037609 -2.559356 40 1 0 -5.980280 -1.247141 0.921847 41 1 0 -5.094471 -0.311575 -3.178024 42 1 0 -3.673164 1.985863 2.322798 43 1 0 3.094758 -1.143893 3.228897 44 1 0 -3.114138 4.364714 -1.054566 45 1 0 5.135048 -1.025993 2.246342 46 1 0 3.116479 -0.063992 -1.420993 47 1 0 7.289160 -0.391584 1.238385 48 1 0 5.289809 0.564610 -2.448522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531819 4.239662 6.295431 0.000000 5 N 4.975196 3.363722 6.045658 2.987598 0.000000 6 N 2.561260 5.340932 8.682135 3.078206 4.876021 7 N 5.885900 4.488171 6.301954 2.864408 1.349036 8 N 7.044505 4.504899 5.881162 4.817657 2.186460 9 N 9.345422 12.847076 15.736802 9.505191 11.251536 10 C 3.802663 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569635 2.875825 6.369683 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826882 14 C 3.953370 4.140473 6.364309 2.815248 5.007902 15 C 1.744671 4.161975 7.820405 2.981616 4.308586 16 C 5.224515 1.351514 3.585325 3.725909 3.281897 17 C 6.219251 3.611988 3.610803 2.754416 3.634102 18 C 2.535089 6.260163 9.942392 4.323926 5.695556 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593591 21 C 5.819596 3.386847 5.775921 4.225309 1.341499 22 C 1.715363 6.011071 10.129103 5.047505 5.832016 23 C 7.479772 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641352 11.096620 5.128660 6.699695 25 C 7.008965 4.998151 6.173892 4.080068 2.086701 26 C 4.698799 8.731880 12.401522 6.498355 7.842393 27 C 4.972758 8.056994 11.024734 4.851485 6.790713 28 C 6.074041 10.006853 13.503220 7.428264 8.886870 29 C 6.290228 9.421830 12.245223 6.033793 7.970936 30 C 6.756127 10.315366 13.431258 7.227593 8.942911 31 C 8.189862 11.714262 14.696399 8.466604 10.204666 32 H 2.789595 2.388895 6.068033 3.304289 4.042032 33 H 3.266897 3.868571 7.410849 2.536358 2.078908 34 H 3.216445 2.282514 6.429530 3.350099 2.061162 35 H 4.400095 4.970331 6.903396 2.508307 5.191469 36 H 4.818927 3.955233 5.429827 3.119890 5.134189 37 H 3.892173 4.677709 7.063565 3.836411 5.915738 38 H 5.159669 4.537290 6.320800 0.973346 2.547339 39 H 6.418628 4.489401 4.494742 2.348036 3.910102 40 H 6.953085 2.580265 2.608275 5.832339 4.986286 41 H 8.325533 5.190410 2.590189 4.773601 5.424362 42 H 5.676781 2.968609 5.834071 4.872654 2.128624 43 H 2.451554 6.817862 11.089240 6.079597 6.629742 44 H 7.964980 5.997291 6.592023 4.683328 3.127458 45 H 4.424566 8.705439 12.639157 6.988554 8.072481 46 H 4.904312 7.432759 10.098183 3.922650 6.118293 47 H 6.775134 10.868892 14.499792 8.468429 9.800134 48 H 7.116328 9.899351 12.364262 6.201324 8.286063 6 7 8 9 10 6 N 0.000000 7 N 5.224806 0.000000 8 N 7.049305 2.253827 0.000000 9 N 7.614703 10.958412 13.049568 0.000000 10 C 3.212561 2.969935 4.411954 10.373969 0.000000 11 C 2.488154 4.469118 5.834385 10.046552 1.555593 12 C 3.590203 2.427638 3.601581 10.458216 1.547724 13 C 4.647532 3.294178 4.151065 11.797237 1.531818 14 C 2.992291 5.402926 6.896075 10.062424 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514489 4.082362 4.242815 12.910872 2.561648 17 C 5.450076 3.619745 4.526176 12.159806 2.551252 18 C 1.380626 6.098148 7.852308 6.862653 4.404751 19 C 6.839937 4.972633 4.702311 14.200869 3.854669 20 C 6.787328 4.588566 4.960697 13.510226 3.842386 21 C 6.100796 2.198877 1.322750 12.516136 3.526178 22 C 2.315741 6.492992 7.947651 7.761995 4.759998 23 C 7.360902 5.158279 5.022414 14.445676 4.320819 24 C 2.460518 6.874315 8.790656 5.387767 5.526444 25 C 6.532113 1.322008 1.355502 12.110817 4.072687 26 C 3.739735 8.072524 9.901643 4.831521 6.815099 27 C 2.841784 6.697636 8.795055 4.832428 5.588184 28 C 4.877888 8.964676 10.882478 3.509046 7.920823 29 C 4.226074 7.744809 9.882803 3.508934 6.889160 30 C 5.070861 8.817216 10.872995 2.596000 7.951737 31 C 6.474841 9.976639 12.058163 1.158023 9.281873 32 H 3.328665 4.933888 5.913579 10.941133 2.140853 33 H 3.033930 2.720941 4.204937 9.487077 2.159551 34 H 3.995555 3.302476 3.914499 11.065407 2.200596 35 H 2.751197 5.336750 7.093572 9.271122 2.809735 36 H 4.032202 5.491670 6.787321 11.024458 2.768888 37 H 3.215358 6.409061 7.848828 10.085332 3.494320 38 H 3.797853 2.055206 4.152948 9.740319 1.936726 39 H 5.212500 3.577065 4.908171 11.445807 2.724766 40 H 7.582949 5.776264 5.184042 15.051440 4.715226 41 H 7.523455 5.203284 5.605536 13.909313 4.717900 42 H 6.400223 3.226300 2.155050 13.071887 3.916518 43 H 3.358605 7.323519 8.675125 7.725177 5.770464 44 H 7.265462 2.101903 2.150913 12.360082 4.910852 45 H 4.092382 8.463924 10.135114 5.635985 7.100228 46 H 2.469281 5.932051 8.091495 5.651794 4.804699 47 H 5.842716 9.921807 11.777451 3.488639 8.902067 48 H 4.861388 7.892921 10.093882 3.487858 7.223498 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842077 4.493776 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423688 5.880130 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855469 5.829069 20 C 4.722693 4.816542 2.436769 4.643051 6.144650 21 C 4.797881 2.528004 3.431144 6.003087 5.393366 22 C 3.914127 4.505163 6.161815 4.777066 2.434757 23 C 5.056729 5.074418 2.789001 5.162719 6.512453 24 C 4.939840 5.570876 7.019268 5.312010 3.585224 25 C 5.598228 3.473735 4.010457 6.515851 6.179949 26 C 6.159166 6.716619 8.316781 6.568940 4.720253 27 C 5.224677 5.822157 7.024033 5.364097 4.127372 28 C 7.354161 7.855865 9.421999 7.643043 5.971355 29 C 6.588025 7.103757 8.298204 6.631046 5.513023 30 C 7.537124 8.023599 9.412980 7.668835 6.301246 31 C 8.921038 9.361483 10.721538 8.980823 7.721405 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641988 34 H 2.721568 1.089888 2.897711 4.203727 3.032325 35 H 2.160379 4.171545 3.510878 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765760 3.750085 39 H 3.734346 3.917320 2.133453 3.576353 4.908111 40 H 5.159648 5.044413 3.426063 5.647469 6.479542 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941869 2.860904 3.751942 6.230067 5.527921 43 H 4.948928 5.362893 7.158452 5.825833 3.494337 44 H 6.457741 4.456822 4.797712 7.243012 7.037706 45 H 6.334165 6.887243 8.583451 6.863056 4.839215 46 H 4.580009 5.212654 6.172599 4.622337 3.727314 47 H 8.291480 8.764176 10.409946 8.611875 6.866469 48 H 7.059698 7.540648 8.549383 6.971630 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401574 4.185873 6.868517 4.128866 4.805679 22 C 6.651425 7.246894 1.368359 8.006975 8.521085 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745736 1.475051 9.257615 9.116916 25 C 4.533767 4.154341 7.383654 5.130470 4.786734 26 C 9.125242 9.106571 2.508085 10.486775 10.473630 27 C 8.098366 7.515905 2.484279 9.394683 8.888340 28 C 10.321112 10.100873 3.778925 11.674092 11.479340 29 C 9.421804 8.687393 3.763701 10.699788 10.047164 30 C 10.453319 9.913216 4.266678 11.770249 11.286016 31 C 11.807301 11.138915 5.704638 13.108799 12.500371 32 H 2.765815 3.845689 4.315068 3.985489 4.810481 33 H 4.123062 4.471048 3.658262 5.449168 5.722677 34 H 2.942119 4.210396 4.678860 4.230090 5.210260 35 H 4.552817 3.775096 4.070736 5.569223 4.934516 36 H 3.383042 2.957972 5.335181 4.158134 3.802927 37 H 4.575418 4.589121 4.290363 5.533033 5.540163 38 H 3.962984 2.852512 4.917313 5.013084 4.166521 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334825 4.694000 7.093371 3.996999 5.205259 43 H 7.566883 8.281941 2.213607 8.913894 9.544531 44 H 5.408038 4.673710 8.124522 5.877126 5.189392 45 H 9.248797 9.498299 2.735454 10.613623 10.840184 46 H 7.329457 6.550630 2.673134 8.580898 7.912117 47 H 11.257262 11.134361 4.655281 12.619157 12.511498 48 H 9.760932 8.771215 4.633783 10.983275 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836477 0.000000 23 C 4.756786 8.825572 0.000000 24 C 7.932642 2.536753 9.768170 0.000000 25 C 2.091380 7.701596 5.218110 8.161535 0.000000 26 C 9.016710 3.022855 11.071969 1.401331 9.327191 27 C 8.097658 3.766670 9.713778 1.400830 7.978338 28 C 10.092661 4.404632 12.174692 2.421930 10.200911 29 C 9.278209 4.948044 10.948601 2.421955 8.979429 30 C 10.209933 5.203193 12.118231 2.791768 10.042106 31 C 11.472106 6.616980 13.395277 4.229744 11.160828 32 H 4.769911 4.230655 4.837875 5.697189 5.924882 33 H 3.245937 3.816553 6.102169 4.690339 3.888579 34 H 2.642890 4.443044 5.188468 5.969760 4.134629 35 H 6.321157 4.869405 5.695653 4.862487 6.510622 36 H 5.984885 5.798552 4.303499 6.374882 6.461482 37 H 6.875294 4.678234 5.931025 5.331032 7.535734 38 H 3.771039 5.621923 5.057838 5.622005 3.251370 39 H 4.681275 7.217055 3.372359 7.354220 4.239331 40 H 4.580726 8.523521 2.163012 9.986181 5.828802 41 H 5.642704 9.388624 2.141469 9.781378 5.301371 42 H 1.081183 6.860306 4.882255 8.271642 3.152297 43 H 7.556105 1.079913 9.796087 2.941715 8.487518 44 H 3.135697 8.551178 5.751585 8.773845 1.080495 45 H 9.161799 2.727316 11.317068 2.161938 9.694225 46 H 7.451979 4.030734 8.802823 2.146602 7.216272 47 H 10.967358 5.068594 13.169411 3.406316 11.137909 48 H 9.607083 5.890271 11.100378 3.406658 9.083174 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790871 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805634 6.152148 8.075709 7.531154 8.391603 33 H 5.791026 4.968440 6.890047 6.212638 7.070249 34 H 7.000896 6.436823 8.233034 7.758000 8.565565 35 H 6.182753 4.661323 7.123059 5.844596 6.977074 36 H 7.650644 6.348540 8.708085 7.583945 8.677963 37 H 6.461589 5.534718 7.555150 6.775403 7.690795 38 H 6.961083 5.265358 7.823516 6.355097 7.558974 39 H 8.745041 6.945278 9.631413 8.024834 9.310721 40 H 11.157121 10.229979 12.392810 11.561916 12.577252 41 H 11.162613 9.422457 12.094653 10.502268 11.793798 42 H 9.285936 8.598110 10.441552 9.833387 10.689196 43 H 2.916442 4.304134 4.247119 5.302366 5.277106 44 H 9.946197 8.446643 10.719080 9.338734 10.440316 45 H 1.084519 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395780 3.329845 0.000000 34 H 9.944198 2.562705 1.782589 0.000000 35 H 8.225662 3.061660 4.268071 4.699099 0.000000 36 H 9.962468 2.502750 4.747441 4.522414 1.777525 37 H 9.003402 2.488262 4.908820 4.831631 1.774765 38 H 8.739324 4.038688 2.567067 3.506803 3.449901 39 H 10.467704 4.299864 4.513671 4.670841 3.444437 40 H 13.942294 4.520553 6.127526 4.696458 6.455546 41 H 12.944058 5.784570 6.577343 6.217750 5.485600 42 H 11.998093 4.678501 3.636796 2.534850 6.706999 43 H 6.619217 5.166828 4.631560 5.204889 5.931998 44 H 11.470889 6.865009 4.778155 5.186414 7.124644 45 H 4.587411 6.826069 5.996241 7.005343 6.638194 46 H 4.600930 5.591846 4.464305 5.936634 3.820918 47 H 2.674192 8.951246 7.785116 9.073363 8.137791 48 H 2.673171 8.067482 6.697972 8.297739 6.073050 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962852 4.800758 0.000000 39 H 3.093377 4.631357 2.391061 0.000000 40 H 4.977883 6.202303 5.988738 4.955757 0.000000 41 H 4.459620 6.229429 4.725967 2.502005 4.297544 42 H 6.205816 6.991658 4.582242 5.346687 4.211622 43 H 6.842892 5.655449 6.600209 8.272014 9.364265 44 H 7.148113 8.296822 3.768504 4.600385 6.604082 45 H 7.950530 6.661242 7.481547 9.248920 11.196147 46 H 5.532205 4.945256 4.343650 5.923225 9.467827 47 H 9.688460 8.460701 8.857954 10.691084 13.300760 48 H 7.839300 7.199141 6.447279 8.003388 11.901964 41 42 43 44 45 41 H 0.000000 42 H 6.128407 0.000000 43 H 10.430957 7.511401 0.000000 44 H 5.504405 4.168697 9.340407 0.000000 45 H 11.600742 9.309228 2.267620 10.392535 0.000000 46 H 8.400485 8.019795 4.773692 7.652992 4.295278 47 H 13.147829 11.269461 4.703309 11.666560 2.461432 48 H 10.446682 10.252821 6.322209 9.327928 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558059130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000686 -0.000003186 -0.000001969 2 9 0.000000484 -0.000002429 -0.000000165 3 9 -0.000000251 0.000001281 0.000000513 4 8 -0.000000312 0.000001409 0.000000669 5 7 -0.000000018 -0.000001193 0.000003106 6 7 -0.000000026 -0.000000238 -0.000001434 7 7 -0.000000258 0.000000249 0.000003850 8 7 -0.000000043 -0.000001281 0.000005251 9 7 -0.000000499 0.000002742 -0.000000935 10 6 0.000000068 -0.000000012 0.000000218 11 6 0.000000182 -0.000000410 -0.000001535 12 6 0.000000238 -0.000001442 0.000001452 13 6 -0.000000064 0.000000365 0.000000323 14 6 -0.000000017 0.000001009 -0.000002765 15 6 0.000000464 -0.000001029 -0.000001784 16 6 0.000000123 -0.000000887 0.000000103 17 6 -0.000000465 0.000001932 0.000000532 18 6 0.000000232 -0.000001115 -0.000001744 19 6 0.000000061 -0.000000609 0.000000086 20 6 -0.000000475 0.000002254 0.000000710 21 6 0.000000107 -0.000001916 0.000003858 22 6 0.000000658 -0.000002787 -0.000001804 23 6 -0.000000198 0.000000982 0.000000455 24 6 0.000000200 -0.000000310 -0.000001510 25 6 -0.000000385 0.000000120 0.000005272 26 6 0.000000408 -0.000001093 -0.000001895 27 6 -0.000000175 0.000001322 -0.000001070 28 6 0.000000143 -0.000000317 -0.000001787 29 6 -0.000000289 0.000002076 -0.000000807 30 6 -0.000000205 0.000001270 -0.000001215 31 6 -0.000000320 0.000002101 -0.000001083 32 1 0.000000379 -0.000001426 -0.000001946 33 1 0.000000169 -0.000001428 0.000001594 34 1 0.000000411 -0.000002598 0.000001005 35 1 -0.000000236 0.000002010 -0.000002395 36 1 -0.000000120 0.000001476 -0.000002731 37 1 0.000000121 0.000000669 -0.000004041 38 1 -0.000000419 0.000001551 0.000001867 39 1 -0.000000583 0.000002915 0.000000793 40 1 0.000000321 -0.000001605 -0.000000024 41 1 -0.000000712 0.000003487 0.000000916 42 1 0.000000388 -0.000003152 0.000003375 43 1 0.000000856 -0.000003739 -0.000001989 44 1 -0.000000572 0.000001027 0.000006181 45 1 0.000000586 -0.000002358 -0.000002316 46 1 -0.000000332 0.000001927 -0.000000694 47 1 0.000000305 -0.000000962 -0.000002058 48 1 -0.000000613 0.000003350 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001692 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 0.000000043 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= 6.37D-12 DEPred=-3.55D-11 R=-1.79D-01 Trust test=-1.79D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00109 0.00252 0.00332 0.00465 0.00570 Eigenvalues --- 0.00883 0.00971 0.01315 0.01499 0.01512 Eigenvalues --- 0.01625 0.01836 0.01949 0.02092 0.02109 Eigenvalues --- 0.02149 0.02155 0.02185 0.02193 0.02199 Eigenvalues --- 0.02203 0.02209 0.02216 0.02239 0.02265 Eigenvalues --- 0.02273 0.02283 0.02290 0.02314 0.02485 Eigenvalues --- 0.02507 0.02705 0.02818 0.02879 0.04068 Eigenvalues --- 0.04880 0.05142 0.05364 0.05637 0.05681 Eigenvalues --- 0.05722 0.05843 0.06653 0.07066 0.07125 Eigenvalues --- 0.07871 0.08467 0.08676 0.09217 0.12374 Eigenvalues --- 0.13615 0.14730 0.15247 0.15972 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16026 0.16044 0.16103 0.16284 0.17298 Eigenvalues --- 0.17770 0.19659 0.20313 0.20525 0.22081 Eigenvalues --- 0.22431 0.22757 0.23126 0.23758 0.24093 Eigenvalues --- 0.24263 0.24614 0.24912 0.24998 0.25118 Eigenvalues --- 0.25487 0.25971 0.26164 0.27061 0.27853 Eigenvalues --- 0.28217 0.28994 0.29832 0.31055 0.31574 Eigenvalues --- 0.32465 0.33779 0.34115 0.34135 0.34555 Eigenvalues --- 0.34572 0.34630 0.34906 0.35015 0.35166 Eigenvalues --- 0.35470 0.35490 0.35532 0.35629 0.35660 Eigenvalues --- 0.35702 0.35776 0.35922 0.36196 0.36451 Eigenvalues --- 0.37428 0.40068 0.41005 0.42074 0.42516 Eigenvalues --- 0.42871 0.43386 0.44400 0.46080 0.46148 Eigenvalues --- 0.46519 0.46826 0.47370 0.47500 0.47654 Eigenvalues --- 0.48113 0.49205 0.49696 0.50377 0.52282 Eigenvalues --- 0.52908 0.53301 0.55170 0.56560 0.60570 Eigenvalues --- 0.63591 0.66042 1.30145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.38890751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66587 0.33413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 -0.00000 0.00000 -0.00000 2.92477 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26362 -0.00000 0.00000 -0.00000 0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 0.00000 1.91126 A20 1.88201 0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 -0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 -0.00000 0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 -0.00000 -0.00000 2.00343 A46 2.07627 0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 0.00000 -0.00000 0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 0.00000 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0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.417764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551657 2.612945 2 9 0 -3.555101 -0.922790 1.741031 3 9 0 -6.939257 -0.986350 -1.489680 4 8 0 -0.783662 0.305882 -1.222788 5 7 0 -2.202656 2.004558 0.783875 6 7 0 1.568930 -1.037418 0.238790 7 7 0 -1.993800 2.742332 -0.326066 8 7 0 -3.828344 3.466536 0.764674 9 7 0 8.696011 0.782080 -1.730434 10 6 0 -1.506523 -0.179911 -0.117325 11 6 0 -0.867714 -1.538436 0.290352 12 6 0 -1.386790 0.833849 1.046035 13 6 0 -2.976340 -0.397641 -0.489749 14 6 0 -0.783188 -2.491334 -0.904658 15 6 0 0.498403 -1.350268 0.899360 16 6 0 -3.934559 -0.763535 0.453693 17 6 0 -3.420674 -0.238484 -1.802994 18 6 0 2.668656 -0.933052 1.066944 19 6 0 -5.270123 -0.967431 0.153975 20 6 0 -4.752582 -0.434114 -2.157526 21 6 0 -3.305244 2.438825 1.412628 22 6 0 2.415554 -1.174330 2.389869 23 6 0 -5.652260 -0.795307 -1.167861 24 6 0 3.973394 -0.574187 0.479874 25 6 0 -2.992453 3.607956 -0.293000 26 6 0 5.157656 -0.666735 1.223303 27 6 0 4.033509 -0.131315 -0.847746 28 6 0 6.374799 -0.316764 0.660783 29 6 0 5.246241 0.219663 -1.421580 30 6 0 6.420266 0.128642 -0.665908 31 6 0 7.680865 0.490588 -1.255536 32 1 0 -1.519942 -1.970042 1.056770 33 1 0 -0.342295 1.143738 1.130147 34 1 0 -1.717408 0.407356 1.992952 35 1 0 -0.124244 -2.073207 -1.666306 36 1 0 -1.773025 -2.650727 -1.338303 37 1 0 -0.383658 -3.455802 -0.584213 38 1 0 -1.025748 1.241029 -1.342354 39 1 0 -2.695439 0.037613 -2.559356 40 1 0 -5.980280 -1.247144 0.921844 41 1 0 -5.094470 -0.311572 -3.178026 42 1 0 -3.673165 1.985860 2.322801 43 1 0 3.094758 -1.143893 3.228896 44 1 0 -3.114140 4.364716 -1.054560 45 1 0 5.135047 -1.025974 2.246347 46 1 0 3.116481 -0.064010 -1.421000 47 1 0 7.289158 -0.391568 1.238390 48 1 0 5.289812 0.564590 -2.448530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531818 4.239663 6.295431 0.000000 5 N 4.975195 3.363722 6.045658 2.987598 0.000000 6 N 2.561260 5.340933 8.682135 3.078206 4.876023 7 N 5.885898 4.488170 6.301954 2.864408 1.349036 8 N 7.044504 4.504899 5.881164 4.817658 2.186460 9 N 9.345422 12.847078 15.736802 9.505192 11.251540 10 C 3.802662 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569634 2.875825 6.369683 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826882 14 C 3.953371 4.140472 6.364309 2.815249 5.007902 15 C 1.744671 4.161976 7.820405 2.981616 4.308586 16 C 5.224515 1.351514 3.585325 3.725909 3.281897 17 C 6.219251 3.611988 3.610803 2.754416 3.634102 18 C 2.535089 6.260164 9.942393 4.323925 5.695557 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593591 21 C 5.819595 3.386848 5.775922 4.225310 1.341499 22 C 1.715363 6.011072 10.129103 5.047504 5.832016 23 C 7.479773 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641353 11.096620 5.128660 6.699697 25 C 7.008964 4.998151 6.173893 4.080068 2.086701 26 C 4.698799 8.731880 12.401522 6.498354 7.842391 27 C 4.972759 8.056997 11.024734 4.851487 6.790721 28 C 6.074041 10.006854 13.503220 7.428263 8.886868 29 C 6.290229 9.421833 12.245223 6.033795 7.970944 30 C 6.756127 10.315368 13.431257 7.227593 8.942914 31 C 8.189863 11.714264 14.696399 8.466605 10.204670 32 H 2.789595 2.388895 6.068034 3.304289 4.042032 33 H 3.266895 3.868571 7.410849 2.536358 2.078908 34 H 3.216445 2.282514 6.429530 3.350099 2.061162 35 H 4.400096 4.970330 6.903395 2.508307 5.191469 36 H 4.818927 3.955231 5.429827 3.119891 5.134189 37 H 3.892173 4.677709 7.063564 3.836411 5.915738 38 H 5.159668 4.537290 6.320800 0.973346 2.547339 39 H 6.418628 4.489401 4.494742 2.348036 3.910102 40 H 6.953086 2.580265 2.608275 5.832339 4.986285 41 H 8.325533 5.190410 2.590189 4.773601 5.424362 42 H 5.676780 2.968610 5.834073 4.872655 2.128624 43 H 2.451554 6.817863 11.089240 6.079596 6.629742 44 H 7.964978 5.997291 6.592023 4.683328 3.127458 45 H 4.424566 8.705438 12.639157 6.988551 8.072474 46 H 4.904313 7.432762 10.098184 3.922655 6.118306 47 H 6.775134 10.868892 14.499791 8.468427 9.800130 48 H 7.116328 9.899354 12.364261 6.201327 8.286074 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049306 2.253827 0.000000 9 N 7.614703 10.958417 13.049572 0.000000 10 C 3.212561 2.969935 4.411955 10.373970 0.000000 11 C 2.488154 4.469118 5.834386 10.046552 1.555593 12 C 3.590204 2.427639 3.601581 10.458219 1.547724 13 C 4.647533 3.294178 4.151066 11.797238 1.531818 14 C 2.992291 5.402927 6.896076 10.062423 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514489 4.082362 4.242816 12.910873 2.561648 17 C 5.450076 3.619745 4.526178 12.159806 2.551252 18 C 1.380626 6.098149 7.852309 6.862653 4.404752 19 C 6.839937 4.972632 4.702312 14.200869 3.854669 20 C 6.787327 4.588565 4.960699 13.510225 3.842387 21 C 6.100798 2.198877 1.322750 12.516140 3.526178 22 C 2.315741 6.492992 7.947651 7.761996 4.759998 23 C 7.360902 5.158279 5.022416 14.445675 4.320819 24 C 2.460518 6.874317 8.790658 5.387768 5.526445 25 C 6.532114 1.322008 1.355502 12.110821 4.072687 26 C 3.739736 8.072521 9.901639 4.831521 6.815098 27 C 2.841783 6.697644 8.795064 4.832428 5.588186 28 C 4.877889 8.964674 10.882476 3.509046 7.920822 29 C 4.226073 7.744818 9.882813 3.508934 6.889163 30 C 5.070861 8.817220 10.872999 2.596000 7.951738 31 C 6.474841 9.976643 12.058168 1.158023 9.281874 32 H 3.328665 4.933888 5.913579 10.941133 2.140853 33 H 3.033932 2.720942 4.204937 9.487081 2.159551 34 H 3.995556 3.302476 3.914499 11.065411 2.200596 35 H 2.751197 5.336750 7.093572 9.271121 2.809735 36 H 4.032202 5.491671 6.787322 11.024457 2.768888 37 H 3.215357 6.409061 7.848829 10.085330 3.494321 38 H 3.797854 2.055207 4.152949 9.740321 1.936726 39 H 5.212500 3.577064 4.908173 11.445806 2.724766 40 H 7.582949 5.776263 5.184043 15.051440 4.715226 41 H 7.523455 5.203284 5.605538 13.909312 4.717900 42 H 6.400225 3.226300 2.155050 13.071891 3.916519 43 H 3.358605 7.323518 8.675125 7.725178 5.770463 44 H 7.265463 2.101903 2.150913 12.360087 4.910853 45 H 4.092384 8.463917 10.135106 5.635984 7.100227 46 H 2.469279 5.932066 8.091509 5.651794 4.804703 47 H 5.842716 9.921802 11.777446 3.488639 8.902066 48 H 4.861387 7.892935 10.093896 3.487858 7.223501 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842076 4.493776 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423689 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855469 5.829069 20 C 4.722693 4.816542 2.436770 4.643051 6.144650 21 C 4.797881 2.528004 3.431145 6.003088 5.393366 22 C 3.914127 4.505163 6.161815 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162718 6.512453 24 C 4.939840 5.570878 7.019269 5.312010 3.585224 25 C 5.598229 3.473735 4.010458 6.515852 6.179950 26 C 6.159167 6.716617 8.316781 6.568942 4.720254 27 C 5.224676 5.822164 7.024035 5.364093 4.127372 28 C 7.354162 7.855864 9.421999 7.643045 5.971355 29 C 6.588025 7.103763 8.298205 6.631043 5.513022 30 C 7.537124 8.023602 9.412980 7.668834 6.301246 31 C 8.921038 9.361487 10.721539 8.980822 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897711 4.203726 3.032326 35 H 2.160379 4.171545 3.510877 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765760 3.750085 39 H 3.734346 3.917320 2.133453 3.576353 4.908111 40 H 5.159648 5.044413 3.426063 5.647468 6.479543 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941869 2.860904 3.751943 6.230067 5.527921 43 H 4.948928 5.362893 7.158453 5.825833 3.494337 44 H 6.457742 4.456822 4.797712 7.243013 7.037706 45 H 6.334167 6.887238 8.583450 6.863061 4.839216 46 H 4.580008 5.212664 6.172601 4.622330 3.727313 47 H 8.291480 8.764173 10.409945 8.611878 6.866470 48 H 7.059697 7.540657 8.549385 6.971624 6.150825 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401575 4.185874 6.868518 4.128867 4.805681 22 C 6.651426 7.246894 1.368359 8.006975 8.521085 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745736 1.475051 9.257616 9.116915 25 C 4.533767 4.154342 7.383655 5.130470 4.786735 26 C 9.125242 9.106570 2.508085 10.486775 10.473630 27 C 8.098367 7.515905 2.484279 9.394684 8.888340 28 C 10.321112 10.100873 3.778925 11.674092 11.479340 29 C 9.421806 8.687393 3.763701 10.699789 10.047164 30 C 10.453320 9.913216 4.266678 11.770249 11.286015 31 C 11.807301 11.138915 5.704638 13.108800 12.500370 32 H 2.765816 3.845690 4.315068 3.985489 4.810482 33 H 4.123062 4.471048 3.658263 5.449168 5.722677 34 H 2.942119 4.210396 4.678861 4.230089 5.210260 35 H 4.552816 3.775095 4.070737 5.569222 4.934514 36 H 3.383041 2.957972 5.335181 4.158133 3.802927 37 H 4.575418 4.589121 4.290362 5.533033 5.540163 38 H 3.962984 2.852511 4.917313 5.013084 4.166521 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334827 4.694001 7.093372 3.997000 5.205261 43 H 7.566884 8.281941 2.213607 8.913894 9.544531 44 H 5.408038 4.673711 8.124522 5.877126 5.189393 45 H 9.248796 9.498298 2.735454 10.613623 10.840184 46 H 7.329460 6.550631 2.673134 8.580900 7.912117 47 H 11.257262 11.134360 4.655281 12.619157 12.511497 48 H 9.760935 8.771216 4.633783 10.983276 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836477 0.000000 23 C 4.756787 8.825573 0.000000 24 C 7.932644 2.536753 9.768170 0.000000 25 C 2.091380 7.701596 5.218110 8.161536 0.000000 26 C 9.016707 3.022854 11.071969 1.401331 9.327188 27 C 8.097666 3.766671 9.713778 1.400830 7.978347 28 C 10.092659 4.404632 12.174691 2.421930 10.200909 29 C 9.278217 4.948045 10.948601 2.421955 8.979438 30 C 10.209936 5.203194 12.118231 2.791768 10.042110 31 C 11.472110 6.616980 13.395277 4.229744 11.160832 32 H 4.769911 4.230655 4.837876 5.697189 5.924882 33 H 3.245937 3.816552 6.102169 4.690341 3.888579 34 H 2.642890 4.443045 5.188468 5.969762 4.134629 35 H 6.321158 4.869405 5.695651 4.862487 6.510623 36 H 5.984886 5.798552 4.303498 6.374882 6.461483 37 H 6.875294 4.678234 5.931025 5.331031 7.535735 38 H 3.771040 5.621922 5.057838 5.622006 3.251371 39 H 4.681276 7.217055 3.372359 7.354220 4.239332 40 H 4.580727 8.523522 2.163012 9.986182 5.828803 41 H 5.642705 9.388624 2.141469 9.781377 5.301372 42 H 1.081183 6.860306 4.882257 8.271644 3.152297 43 H 7.556105 1.079913 9.796087 2.941716 8.487518 44 H 3.135697 8.551177 5.751585 8.773847 1.080495 45 H 9.161791 2.727315 11.317068 2.161938 9.694217 46 H 7.451992 4.030736 8.802824 2.146602 7.216287 47 H 10.967353 5.068593 13.169411 3.406316 11.137903 48 H 9.607096 5.890272 11.100378 3.406658 9.083188 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805634 6.152148 8.075709 7.531153 8.391603 33 H 5.791024 4.968449 6.890046 6.212646 7.070253 34 H 7.000895 6.436829 8.233033 7.758006 8.565568 35 H 6.182756 4.661319 7.123061 5.844592 6.977073 36 H 7.650647 6.348537 8.708087 7.583942 8.677962 37 H 6.461592 5.534712 7.555152 6.775397 7.690793 38 H 6.961081 5.265363 7.823515 6.355102 7.558976 39 H 8.745039 6.945278 9.631412 8.024834 9.310720 40 H 11.157122 10.229980 12.392810 11.561918 12.577253 41 H 11.162612 9.422456 12.094652 10.502267 11.793797 42 H 9.285933 8.598117 10.441550 9.833395 10.689200 43 H 2.916441 4.304136 4.247119 5.302367 5.277106 44 H 9.946193 8.446653 10.719077 9.338744 10.440319 45 H 1.084519 3.404000 2.134006 3.875263 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156837 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395784 3.329845 0.000000 34 H 9.944201 2.562703 1.782589 0.000000 35 H 8.225661 3.061660 4.268072 4.699099 0.000000 36 H 9.962467 2.502750 4.747441 4.522413 1.777525 37 H 9.003400 2.488262 4.908820 4.831631 1.774765 38 H 8.739326 4.038688 2.567067 3.506803 3.449901 39 H 10.467703 4.299865 4.513672 4.670841 3.444436 40 H 13.942295 4.520553 6.127526 4.696458 6.455545 41 H 12.944057 5.784571 6.577343 6.217749 5.485599 42 H 11.998097 4.678501 3.636796 2.534850 6.707000 43 H 6.619218 5.166828 4.631559 5.204889 5.931998 44 H 11.470893 6.865009 4.778155 5.186414 7.124645 45 H 4.587411 6.826070 5.996235 7.005339 6.638199 46 H 4.600930 5.591845 4.464319 5.936643 3.820910 47 H 2.674192 8.951247 7.785112 9.073361 8.137795 48 H 2.673171 8.067481 6.697983 8.297748 6.073043 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800759 0.000000 39 H 3.093378 4.631357 2.391061 0.000000 40 H 4.977881 6.202303 5.988738 4.955757 0.000000 41 H 4.459620 6.229429 4.725966 2.502005 4.297544 42 H 6.205816 6.991658 4.582242 5.346688 4.211624 43 H 6.842892 5.655449 6.600209 8.272013 9.364266 44 H 7.148114 8.296823 3.768504 4.600386 6.604082 45 H 7.950534 6.661249 7.481542 9.248919 11.196147 46 H 5.532199 4.945245 4.343660 5.923225 9.467829 47 H 9.688463 8.460705 8.857950 10.691083 13.300760 48 H 7.839295 7.199132 6.447287 8.003389 11.901966 41 42 43 44 45 41 H 0.000000 42 H 6.128409 0.000000 43 H 10.430957 7.511401 0.000000 44 H 5.504406 4.168697 9.340406 0.000000 45 H 11.600741 9.309221 2.267617 10.392526 0.000000 46 H 8.400485 8.019807 4.773694 7.653008 4.295278 47 H 13.147828 11.269457 4.703308 11.666554 2.461432 48 H 10.446681 10.252832 6.322211 9.327943 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556974982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000662 -0.000003193 -0.000001959 2 9 0.000000501 -0.000002426 -0.000000135 3 9 -0.000000212 0.000001287 0.000000533 4 8 -0.000000321 0.000001384 0.000000679 5 7 -0.000000004 -0.000001198 0.000003185 6 7 -0.000000129 -0.000000260 -0.000001408 7 7 -0.000000213 0.000000308 0.000003746 8 7 0.000000015 -0.000001346 0.000005259 9 7 -0.000000525 0.000002746 -0.000000920 10 6 0.000000119 -0.000000005 0.000000198 11 6 0.000000216 -0.000000442 -0.000001506 12 6 0.000000235 -0.000001487 0.000001450 13 6 0.000000018 0.000000400 0.000000331 14 6 -0.000000010 0.000001038 -0.000002763 15 6 0.000000579 -0.000000991 -0.000001842 16 6 0.000000026 -0.000000912 0.000000146 17 6 -0.000000516 0.000001930 0.000000448 18 6 0.000000130 -0.000001136 -0.000001880 19 6 0.000000045 -0.000000600 0.000000068 20 6 -0.000000496 0.000002241 0.000000749 21 6 -0.000000015 -0.000001866 0.000003872 22 6 0.000000660 -0.000002793 -0.000001701 23 6 -0.000000192 0.000000990 0.000000421 24 6 0.000000250 -0.000000299 -0.000001502 25 6 -0.000000431 0.000000117 0.000005284 26 6 0.000000451 -0.000001157 -0.000001870 27 6 -0.000000193 0.000001382 -0.000001094 28 6 0.000000164 -0.000000372 -0.000001789 29 6 -0.000000313 0.000002147 -0.000000812 30 6 -0.000000254 0.000001262 -0.000001193 31 6 -0.000000233 0.000002117 -0.000001121 32 1 0.000000369 -0.000001429 -0.000001955 33 1 0.000000168 -0.000001421 0.000001580 34 1 0.000000411 -0.000002589 0.000001017 35 1 -0.000000243 0.000002003 -0.000002390 36 1 -0.000000125 0.000001476 -0.000002734 37 1 0.000000117 0.000000675 -0.000004039 38 1 -0.000000423 0.000001552 0.000001874 39 1 -0.000000577 0.000002907 0.000000791 40 1 0.000000326 -0.000001597 -0.000000029 41 1 -0.000000702 0.000003483 0.000000925 42 1 0.000000413 -0.000003147 0.000003369 43 1 0.000000877 -0.000003737 -0.000001963 44 1 -0.000000560 0.000001013 0.000006176 45 1 0.000000583 -0.000002409 -0.000002343 46 1 -0.000000346 0.000001966 -0.000000670 47 1 0.000000313 -0.000001008 -0.000002076 48 1 -0.000000618 0.000003397 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000050 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= 1.14D-11 DEPred=-6.42D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00242 0.00352 0.00507 0.00572 Eigenvalues --- 0.00928 0.00966 0.01274 0.01488 0.01513 Eigenvalues --- 0.01637 0.01837 0.01947 0.02092 0.02110 Eigenvalues --- 0.02149 0.02156 0.02187 0.02192 0.02198 Eigenvalues --- 0.02204 0.02210 0.02217 0.02239 0.02265 Eigenvalues --- 0.02273 0.02284 0.02288 0.02315 0.02485 Eigenvalues --- 0.02506 0.02710 0.02816 0.02878 0.04067 Eigenvalues --- 0.04883 0.05153 0.05364 0.05637 0.05696 Eigenvalues --- 0.05725 0.05865 0.06660 0.06963 0.07035 Eigenvalues --- 0.07845 0.08404 0.08750 0.09234 0.12319 Eigenvalues --- 0.13983 0.14948 0.15450 0.15961 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16038 0.16048 0.16102 0.16266 0.17323 Eigenvalues --- 0.17649 0.19757 0.20625 0.20928 0.22083 Eigenvalues --- 0.22447 0.22761 0.23135 0.23765 0.24080 Eigenvalues --- 0.24261 0.24567 0.24911 0.24997 0.25088 Eigenvalues --- 0.25414 0.25960 0.26154 0.26945 0.27826 Eigenvalues --- 0.28317 0.29017 0.29873 0.31181 0.31597 Eigenvalues --- 0.32585 0.33823 0.34105 0.34187 0.34559 Eigenvalues --- 0.34573 0.34634 0.34906 0.35028 0.35191 Eigenvalues --- 0.35465 0.35489 0.35525 0.35613 0.35671 Eigenvalues --- 0.35702 0.35745 0.35924 0.36213 0.36470 Eigenvalues --- 0.37332 0.40036 0.40715 0.42077 0.42520 Eigenvalues --- 0.42937 0.43465 0.44382 0.45973 0.46101 Eigenvalues --- 0.46555 0.46809 0.47306 0.47484 0.47650 Eigenvalues --- 0.48085 0.49325 0.49623 0.50116 0.52413 Eigenvalues --- 0.52908 0.53203 0.55139 0.56560 0.60517 Eigenvalues --- 0.63804 0.65935 1.30192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.23188613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53985 0.46015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 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0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.806085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551660 2.612945 2 9 0 -3.555101 -0.922788 1.741032 3 9 0 -6.939258 -0.986348 -1.489677 4 8 0 -0.783661 0.305879 -1.222790 5 7 0 -2.202653 2.004558 0.783872 6 7 0 1.568929 -1.037419 0.238790 7 7 0 -1.993798 2.742330 -0.326070 8 7 0 -3.828340 3.466537 0.764671 9 7 0 8.696009 0.782088 -1.730432 10 6 0 -1.506522 -0.179912 -0.117326 11 6 0 -0.867714 -1.538438 0.290353 12 6 0 -1.386789 0.833848 1.046033 13 6 0 -2.976340 -0.397641 -0.489749 14 6 0 -0.783189 -2.491337 -0.904657 15 6 0 0.498402 -1.350270 0.899360 16 6 0 -3.934559 -0.763534 0.453694 17 6 0 -3.420675 -0.238486 -1.802994 18 6 0 2.668656 -0.933054 1.066943 19 6 0 -5.270123 -0.967428 0.153977 20 6 0 -4.752582 -0.434114 -2.157525 21 6 0 -3.305240 2.438827 1.412626 22 6 0 2.415554 -1.174332 2.389869 23 6 0 -5.652261 -0.795305 -1.167860 24 6 0 3.973393 -0.574187 0.479874 25 6 0 -2.992450 3.607955 -0.293004 26 6 0 5.157656 -0.666740 1.223302 27 6 0 4.033507 -0.131308 -0.847744 28 6 0 6.374799 -0.316767 0.660782 29 6 0 5.246239 0.219671 -1.421577 30 6 0 6.420264 0.128646 -0.665907 31 6 0 7.680863 0.490594 -1.255534 32 1 0 -1.519943 -1.970043 1.056771 33 1 0 -0.342293 1.143737 1.130144 34 1 0 -1.717406 0.407356 1.992950 35 1 0 -0.124245 -2.073211 -1.666305 36 1 0 -1.773027 -2.650729 -1.338302 37 1 0 -0.383660 -3.455805 -0.584211 38 1 0 -1.025747 1.241026 -1.342356 39 1 0 -2.695439 0.037609 -2.559356 40 1 0 -5.980280 -1.247139 0.921846 41 1 0 -5.094471 -0.311574 -3.178025 42 1 0 -3.673161 1.985864 2.322800 43 1 0 3.094758 -1.143896 3.228896 44 1 0 -3.114137 4.364714 -1.054565 45 1 0 5.135047 -1.025984 2.246344 46 1 0 3.116479 -0.064000 -1.420996 47 1 0 7.289159 -0.391575 1.238388 48 1 0 5.289810 0.564604 -2.448525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531819 4.239663 6.295431 0.000000 5 N 4.975197 3.363721 6.045657 2.987598 0.000000 6 N 2.561260 5.340932 8.682135 3.078205 4.876021 7 N 5.885901 4.488170 6.301953 2.864408 1.349036 8 N 7.044506 4.504899 5.881163 4.817658 2.186460 9 N 9.345422 12.847076 15.736801 9.505189 11.251533 10 C 3.802663 2.863919 5.661122 1.407328 2.463466 11 C 2.834566 3.115372 6.351138 2.387084 3.818173 12 C 3.569636 2.875825 6.369683 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826882 14 C 3.953370 4.140473 6.364309 2.815249 5.007902 15 C 1.744671 4.161976 7.820405 2.981616 4.308586 16 C 5.224516 1.351514 3.585325 3.725909 3.281897 17 C 6.219252 3.611989 3.610803 2.754416 3.634102 18 C 2.535089 6.260163 9.942392 4.323925 5.695555 19 C 6.535731 2.337101 2.342641 4.862627 4.317272 20 C 7.373150 4.107494 2.352134 4.144111 4.593591 21 C 5.819596 3.386847 5.775922 4.225311 1.341499 22 C 1.715363 6.011071 10.129103 5.047505 5.832016 23 C 7.479773 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641352 11.096620 5.128659 6.699693 25 C 7.008966 4.998150 6.173892 4.080069 2.086701 26 C 4.698799 8.731880 12.401521 6.498354 7.842390 27 C 4.972759 8.056995 11.024733 4.851484 6.790714 28 C 6.074041 10.006853 13.503219 7.428262 8.886866 29 C 6.290228 9.421831 12.245222 6.033792 7.970936 30 C 6.756127 10.315366 13.431257 7.227591 8.942909 31 C 8.189862 11.714262 14.696398 8.466603 10.204664 32 H 2.789594 2.388896 6.068034 3.304289 4.042032 33 H 3.266898 3.868571 7.410848 2.536358 2.078908 34 H 3.216446 2.282514 6.429530 3.350099 2.061162 35 H 4.400095 4.970331 6.903396 2.508307 5.191469 36 H 4.818927 3.955233 5.429828 3.119890 5.134189 37 H 3.892172 4.677710 7.063565 3.836411 5.915738 38 H 5.159670 4.537290 6.320800 0.973346 2.547339 39 H 6.418628 4.489401 4.494742 2.348036 3.910102 40 H 6.953086 2.580265 2.608275 5.832339 4.986285 41 H 8.325533 5.190410 2.590189 4.773601 5.424362 42 H 5.676781 2.968610 5.834074 4.872655 2.128624 43 H 2.451554 6.817863 11.089240 6.079597 6.629742 44 H 7.964980 5.997290 6.592021 4.683329 3.127458 45 H 4.424566 8.705438 12.639157 6.988552 8.072476 46 H 4.904313 7.432759 10.098183 3.922651 6.118296 47 H 6.775134 10.868891 14.499791 8.468427 9.800129 48 H 7.116328 9.899351 12.364261 6.201323 8.286064 6 7 8 9 10 6 N 0.000000 7 N 5.224806 0.000000 8 N 7.049304 2.253827 0.000000 9 N 7.614703 10.958410 13.049564 0.000000 10 C 3.212560 2.969935 4.411955 10.373968 0.000000 11 C 2.488154 4.469118 5.834386 10.046552 1.555593 12 C 3.590202 2.427639 3.601581 10.458214 1.547724 13 C 4.647532 3.294177 4.151066 11.797236 1.531818 14 C 2.992291 5.402926 6.896076 10.062425 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514488 4.082361 4.242816 12.910872 2.561648 17 C 5.450076 3.619745 4.526179 12.159805 2.551252 18 C 1.380626 6.098148 7.852307 6.862653 4.404751 19 C 6.839936 4.972631 4.702311 14.200868 3.854669 20 C 6.787327 4.588564 4.960699 13.510224 3.842387 21 C 6.100796 2.198877 1.322750 12.516133 3.526179 22 C 2.315742 6.492992 7.947650 7.761996 4.759998 23 C 7.360902 5.158278 5.022416 14.445675 4.320819 24 C 2.460519 6.874314 8.790654 5.387767 5.526443 25 C 6.532112 1.322009 1.355502 12.110814 4.072687 26 C 3.739736 8.072521 9.901638 4.831521 6.815097 27 C 2.841784 6.697637 8.795056 4.832428 5.588184 28 C 4.877889 8.964673 10.882473 3.509046 7.920821 29 C 4.226074 7.744809 9.882803 3.508934 6.889160 30 C 5.070861 8.817215 10.872992 2.596000 7.951736 31 C 6.474841 9.976637 12.058160 1.158023 9.281872 32 H 3.328665 4.933888 5.913579 10.941134 2.140853 33 H 3.033930 2.720942 4.204937 9.487075 2.159551 34 H 3.995554 3.302476 3.914499 11.065406 2.200596 35 H 2.751198 5.336750 7.093573 9.271123 2.809734 36 H 4.032202 5.491670 6.787323 11.024460 2.768888 37 H 3.215358 6.409061 7.848829 10.085334 3.494320 38 H 3.797852 2.055207 4.152949 9.740317 1.936726 39 H 5.212499 3.577064 4.908174 11.445805 2.724766 40 H 7.582949 5.776262 5.184042 15.051439 4.715227 41 H 7.523455 5.203283 5.605538 13.909312 4.717900 42 H 6.400222 3.226300 2.155050 13.071883 3.916519 43 H 3.358605 7.323519 8.675124 7.725177 5.770464 44 H 7.265461 2.101903 2.150913 12.360079 4.910853 45 H 4.092383 8.463920 10.135108 5.635984 7.100227 46 H 2.469280 5.932055 8.091498 5.651794 4.804699 47 H 5.842716 9.921802 11.777445 3.488639 8.902065 48 H 4.861388 7.892923 10.093884 3.487858 7.223498 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842077 4.493776 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423687 5.880130 4.269741 2.216338 19 C 4.441380 4.372716 2.449588 4.855470 5.829069 20 C 4.722693 4.816542 2.436770 4.643052 6.144650 21 C 4.797881 2.528004 3.431146 6.003088 5.393366 22 C 3.914127 4.505163 6.161815 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162719 6.512453 24 C 4.939840 5.570875 7.019268 5.312011 3.585224 25 C 5.598229 3.473735 4.010457 6.515851 6.179949 26 C 6.159167 6.716616 8.316780 6.568942 4.720253 27 C 5.224677 5.822157 7.024033 5.364097 4.127372 28 C 7.354162 7.855862 9.421998 7.643045 5.971355 29 C 6.588025 7.103757 8.298203 6.631046 5.513022 30 C 7.537124 8.023598 9.412979 7.668836 6.301246 31 C 8.921038 9.361482 10.721537 8.980824 7.721405 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897711 4.203726 3.032325 35 H 2.160379 4.171545 3.510878 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765760 3.750085 39 H 3.734346 3.917320 2.133453 3.576353 4.908111 40 H 5.159648 5.044413 3.426063 5.647469 6.479543 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941869 2.860904 3.751944 6.230068 5.527921 43 H 4.948928 5.362893 7.158453 5.825833 3.494337 44 H 6.457741 4.456822 4.797712 7.243013 7.037706 45 H 6.334166 6.887239 8.583450 6.863059 4.839215 46 H 4.580009 5.212656 6.172599 4.622335 3.727314 47 H 8.291480 8.764172 10.409944 8.611878 6.866470 48 H 7.059698 7.540649 8.549382 6.971629 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633797 6.767489 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401575 4.185875 6.868516 4.128867 4.805681 22 C 6.651426 7.246894 1.368359 8.006975 8.521085 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745736 1.475051 9.257615 9.116915 25 C 4.533767 4.154342 7.383653 5.130469 4.786735 26 C 9.125242 9.106570 2.508085 10.486775 10.473630 27 C 8.098366 7.515904 2.484279 9.394683 8.888339 28 C 10.321112 10.100872 3.778925 11.674092 11.479339 29 C 9.421804 8.687392 3.763701 10.699787 10.047163 30 C 10.453318 9.913215 4.266678 11.770248 11.286015 31 C 11.807300 11.138914 5.704638 13.108798 12.500369 32 H 2.765816 3.845689 4.315068 3.985489 4.810481 33 H 4.123062 4.471048 3.658261 5.449168 5.722677 34 H 2.942119 4.210396 4.678859 4.230090 5.210260 35 H 4.552817 3.775096 4.070737 5.569223 4.934515 36 H 3.383043 2.957972 5.335181 4.158134 3.802928 37 H 4.575419 4.589121 4.290363 5.533034 5.540163 38 H 3.962984 2.852511 4.917312 5.013083 4.166520 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334827 4.694002 7.093370 3.997001 5.205262 43 H 7.566883 8.281941 2.213607 8.913894 9.544531 44 H 5.408037 4.673710 8.124521 5.877125 5.189391 45 H 9.248796 9.498298 2.735454 10.613623 10.840184 46 H 7.329458 6.550629 2.673134 8.580898 7.912116 47 H 11.257262 11.134360 4.655281 12.619157 12.511497 48 H 9.760933 8.771214 4.633783 10.983274 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836476 0.000000 23 C 4.756788 8.825573 0.000000 24 C 7.932640 2.536753 9.768170 0.000000 25 C 2.091380 7.701596 5.218109 8.161533 0.000000 26 C 9.016706 3.022855 11.071968 1.401331 9.327187 27 C 8.097659 3.766671 9.713777 1.400830 7.978339 28 C 10.092657 4.404632 12.174691 2.421930 10.200907 29 C 9.278209 4.948045 10.948601 2.421955 8.979429 30 C 10.209930 5.203194 12.118231 2.791768 10.042104 31 C 11.472103 6.616980 13.395276 4.229744 11.160825 32 H 4.769911 4.230655 4.837876 5.697189 5.924882 33 H 3.245937 3.816553 6.102169 4.690337 3.888579 34 H 2.642890 4.443044 5.188468 5.969759 4.134629 35 H 6.321158 4.869405 5.695652 4.862488 6.510622 36 H 5.984886 5.798552 4.303499 6.374883 6.461483 37 H 6.875295 4.678233 5.931025 5.331033 7.535734 38 H 3.771040 5.621922 5.057838 5.622004 3.251371 39 H 4.681277 7.217055 3.372359 7.354219 4.239332 40 H 4.580726 8.523522 2.163012 9.986181 5.828801 41 H 5.642706 9.388624 2.141469 9.781377 5.301372 42 H 1.081183 6.860305 4.882258 8.271640 3.152297 43 H 7.556104 1.079913 9.796087 2.941715 8.487518 44 H 3.135697 8.551178 5.751584 8.773844 1.080495 45 H 9.161793 2.727316 11.317068 2.161938 9.694220 46 H 7.451982 4.030735 8.802823 2.146602 7.216276 47 H 10.967352 5.068594 13.169410 3.406316 11.137903 48 H 9.607085 5.890272 11.100377 3.406658 9.083176 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805634 6.152148 8.075709 7.531154 8.391604 33 H 5.791023 4.968441 6.890043 6.212638 7.070247 34 H 7.000893 6.436824 8.233031 7.758001 8.565563 35 H 6.182755 4.661322 7.123061 5.844596 6.977075 36 H 7.650646 6.348540 8.708087 7.583945 8.677964 37 H 6.461592 5.534717 7.555153 6.775402 7.690797 38 H 6.961081 5.265358 7.823514 6.355097 7.558972 39 H 8.745039 6.945276 9.631412 8.024833 9.310719 40 H 11.157121 10.229979 12.392810 11.561916 12.577251 41 H 11.162612 9.422456 12.094652 10.502267 11.793797 42 H 9.285931 8.598110 10.441547 9.833386 10.689194 43 H 2.916442 4.304135 4.247119 5.302366 5.277106 44 H 9.946193 8.446645 10.719076 9.338735 10.440313 45 H 1.084520 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395778 3.329845 0.000000 34 H 9.944196 2.562704 1.782590 0.000000 35 H 8.225663 3.061660 4.268071 4.699098 0.000000 36 H 9.962469 2.502750 4.747441 4.522413 1.777525 37 H 9.003404 2.488262 4.908820 4.831631 1.774765 38 H 8.739322 4.038688 2.567067 3.506803 3.449901 39 H 10.467702 4.299865 4.513671 4.670841 3.444437 40 H 13.942293 4.520553 6.127526 4.696458 6.455546 41 H 12.944056 5.784571 6.577343 6.217750 5.485600 42 H 11.998090 4.678501 3.636796 2.534850 6.707000 43 H 6.619217 5.166828 4.631560 5.204889 5.931998 44 H 11.470886 6.865009 4.778155 5.186414 7.124645 45 H 4.587411 6.826070 5.996236 7.005340 6.638197 46 H 4.600930 5.591846 4.464309 5.936636 3.820916 47 H 2.674192 8.951247 7.785111 9.073360 8.137794 48 H 2.673171 8.067482 6.697974 8.297740 6.073049 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962852 4.800758 0.000000 39 H 3.093377 4.631357 2.391061 0.000000 40 H 4.977883 6.202304 5.988737 4.955757 0.000000 41 H 4.459621 6.229430 4.725966 2.502005 4.297544 42 H 6.205817 6.991658 4.582243 5.346689 4.211624 43 H 6.842892 5.655449 6.600209 8.272014 9.364265 44 H 7.148114 8.296823 3.768504 4.600385 6.604081 45 H 7.950532 6.661246 7.481543 9.248919 11.196147 46 H 5.532203 4.945253 4.343652 5.923224 9.467828 47 H 9.688463 8.460705 8.857950 10.691083 13.300759 48 H 7.839300 7.199140 6.447280 8.003387 11.901964 41 42 43 44 45 41 H 0.000000 42 H 6.128410 0.000000 43 H 10.430957 7.511400 0.000000 44 H 5.504405 4.168696 9.340407 0.000000 45 H 11.600741 9.309221 2.267618 10.392530 0.000000 46 H 8.400484 8.019798 4.773693 7.652996 4.295278 47 H 13.147828 11.269455 4.703308 11.666554 2.461432 48 H 10.446680 10.252822 6.322210 9.327930 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558012562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2277 86. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000732 -0.000003149 -0.000001978 2 9 0.000000460 -0.000002428 -0.000000231 3 9 -0.000000311 0.000001266 0.000000494 4 8 -0.000000302 0.000001440 0.000000666 5 7 0.000000027 -0.000001135 0.000003044 6 7 0.000000238 -0.000000160 -0.000001537 7 7 -0.000000314 0.000000204 0.000004017 8 7 -0.000000150 -0.000001215 0.000005223 9 7 -0.000000416 0.000002751 -0.000000978 10 6 -0.000000071 0.000000008 0.000000238 11 6 0.000000151 -0.000000430 -0.000001598 12 6 0.000000169 -0.000001373 0.000001460 13 6 -0.000000146 0.000000321 0.000000313 14 6 -0.000000036 0.000001009 -0.000002755 15 6 0.000000204 -0.000001132 -0.000001609 16 6 0.000000231 -0.000000856 0.000000040 17 6 -0.000000354 0.000001928 0.000000684 18 6 0.000000400 -0.000001119 -0.000001558 19 6 0.000000135 -0.000000618 0.000000178 20 6 -0.000000453 0.000002271 0.000000647 21 6 0.000000231 -0.000002055 0.000003838 22 6 0.000000645 -0.000002758 -0.000001976 23 6 -0.000000221 0.000000978 0.000000465 24 6 0.000000114 -0.000000314 -0.000001509 25 6 -0.000000294 0.000000110 0.000005205 26 6 0.000000312 -0.000001093 -0.000001909 27 6 -0.000000174 0.000001289 -0.000000979 28 6 0.000000178 -0.000000299 -0.000001819 29 6 -0.000000278 0.000002078 -0.000000822 30 6 -0.000000095 0.000001294 -0.000001264 31 6 -0.000000510 0.000002060 -0.000000990 32 1 0.000000399 -0.000001424 -0.000001950 33 1 0.000000172 -0.000001434 0.000001596 34 1 0.000000433 -0.000002596 0.000000996 35 1 -0.000000227 0.000002014 -0.000002413 36 1 -0.000000108 0.000001484 -0.000002725 37 1 0.000000127 0.000000656 -0.000004036 38 1 -0.000000405 0.000001539 0.000001859 39 1 -0.000000611 0.000002914 0.000000780 40 1 0.000000300 -0.000001611 -0.000000028 41 1 -0.000000724 0.000003489 0.000000897 42 1 0.000000371 -0.000003153 0.000003403 43 1 0.000000813 -0.000003748 -0.000002040 44 1 -0.000000585 0.000001049 0.000006173 45 1 0.000000593 -0.000002362 -0.000002324 46 1 -0.000000328 0.000001935 -0.000000706 47 1 0.000000297 -0.000000971 -0.000002051 48 1 -0.000000620 0.000003348 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000043 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= 4.55D-13 DEPred=-3.81D-12 R=-1.19D-01 Trust test=-1.19D-01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00104 0.00264 0.00323 0.00463 0.00579 Eigenvalues --- 0.00895 0.00977 0.01333 0.01502 0.01516 Eigenvalues --- 0.01624 0.01837 0.01947 0.02091 0.02109 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02199 Eigenvalues --- 0.02203 0.02210 0.02216 0.02239 0.02266 Eigenvalues --- 0.02273 0.02283 0.02292 0.02315 0.02485 Eigenvalues --- 0.02508 0.02682 0.02821 0.02887 0.04069 Eigenvalues --- 0.04881 0.05144 0.05364 0.05637 0.05691 Eigenvalues --- 0.05726 0.05843 0.06684 0.07095 0.07172 Eigenvalues --- 0.07877 0.08472 0.08729 0.09235 0.12388 Eigenvalues --- 0.14091 0.14853 0.15265 0.15972 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16015 Eigenvalues --- 0.16033 0.16044 0.16101 0.16286 0.17317 Eigenvalues --- 0.17753 0.19941 0.20523 0.20563 0.22078 Eigenvalues --- 0.22451 0.22758 0.23113 0.23750 0.24111 Eigenvalues --- 0.24261 0.24609 0.24907 0.24997 0.25091 Eigenvalues --- 0.25446 0.25971 0.26192 0.27027 0.27854 Eigenvalues --- 0.28324 0.28984 0.29851 0.31117 0.31603 Eigenvalues --- 0.32538 0.33778 0.34133 0.34150 0.34561 Eigenvalues --- 0.34572 0.34628 0.34907 0.35018 0.35256 Eigenvalues --- 0.35467 0.35489 0.35541 0.35625 0.35659 Eigenvalues --- 0.35701 0.35774 0.35924 0.36202 0.36470 Eigenvalues --- 0.37426 0.40040 0.41028 0.42096 0.42548 Eigenvalues --- 0.42912 0.43408 0.44376 0.46069 0.46255 Eigenvalues --- 0.46520 0.46840 0.47366 0.47528 0.47676 Eigenvalues --- 0.48101 0.49539 0.49661 0.50461 0.52311 Eigenvalues --- 0.52907 0.53356 0.55185 0.56559 0.60532 Eigenvalues --- 0.63625 0.66018 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.67615440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47123 0.52877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26362 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 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1.98876 -0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 A41 2.15993 0.00000 0.00000 -0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 -0.00000 0.00000 2.12737 A43 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 0.00000 -0.00000 2.00343 A46 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 -0.00000 0.00000 -0.00000 2.21843 A57 1.92127 0.00000 0.00000 -0.00000 0.00000 1.92127 A58 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 0.00000 -0.00000 0.00000 2.06667 A61 2.08198 0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 -0.00000 0.00000 2.12474 A68 2.15746 -0.00000 -0.00000 0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 0.00000 2.09983 A71 2.07703 0.00000 -0.00000 0.00000 -0.00000 2.07703 A72 2.10563 0.00000 0.00000 -0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 0.00000 2.07684 A74 2.10071 -0.00000 -0.00000 0.00000 -0.00000 2.10071 A75 2.08687 0.00000 -0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 -0.00000 0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 0.00000 -0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12654 0.00000 0.00000 0.00000 0.00000 3.12654 D5 -2.89925 0.00000 0.00000 0.00000 0.00000 -2.89925 D6 -0.82039 -0.00000 -0.00000 0.00000 0.00000 -0.82039 D7 1.30180 -0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02892 0.00000 -0.00000 -0.00000 -0.00000 3.02892 D9 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 -0.00000 -0.00000 -0.00000 -0.00000 -1.02003 D11 1.05718 -0.00000 -0.00000 -0.00000 -0.00000 1.05717 D12 3.12665 -0.00000 -0.00000 -0.00000 -0.00000 3.12664 D13 1.96618 -0.00000 -0.00000 -0.00000 -0.00000 1.96618 D14 -2.23980 0.00000 -0.00000 -0.00000 -0.00000 -2.23980 D15 -0.17033 -0.00000 -0.00000 -0.00000 -0.00000 -0.17033 D16 -0.01991 0.00000 0.00000 -0.00000 -0.00000 -0.01991 D17 3.12876 -0.00000 -0.00000 -0.00000 -0.00000 3.12876 D18 -3.01902 -0.00000 0.00000 0.00000 0.00000 -3.01902 D19 0.12966 -0.00000 0.00000 0.00000 0.00000 0.12966 D20 -0.00438 -0.00000 0.00000 0.00000 0.00000 -0.00438 D21 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13485 -0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 -0.00000 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1.02711 D60 -3.12855 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 -0.00000 -0.00000 -0.00000 -0.00000 1.05355 D62 -1.03890 -0.00000 -0.00000 -0.00000 -0.00000 -1.03890 D63 1.86196 -0.00000 -0.00000 0.00000 -0.00000 1.86196 D64 -1.28268 -0.00000 -0.00000 -0.00000 -0.00000 -1.28269 D65 -2.25686 -0.00000 -0.00000 0.00000 -0.00000 -2.25686 D66 0.88168 -0.00000 -0.00000 -0.00000 -0.00000 0.88168 D67 -0.17293 -0.00000 -0.00000 0.00000 -0.00000 -0.17293 D68 2.96561 -0.00000 -0.00000 -0.00000 -0.00000 2.96561 D69 0.00768 -0.00000 0.00000 0.00000 0.00000 0.00768 D70 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D73 3.14035 0.00000 -0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 -0.00000 -0.00000 -0.00000 -0.00000 0.00757 D75 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 -0.00000 -0.00000 -0.00000 -3.13272 D77 3.13599 0.00000 -0.00000 -0.00000 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-0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.164561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551657 2.612946 2 9 0 -3.555102 -0.922790 1.741031 3 9 0 -6.939256 -0.986350 -1.489681 4 8 0 -0.783661 0.305882 -1.222787 5 7 0 -2.202656 2.004559 0.783875 6 7 0 1.568930 -1.037417 0.238790 7 7 0 -1.993799 2.742332 -0.326066 8 7 0 -3.828346 3.466535 0.764671 9 7 0 8.696011 0.782080 -1.730435 10 6 0 -1.506523 -0.179911 -0.117324 11 6 0 -0.867714 -1.538436 0.290354 12 6 0 -1.386791 0.833849 1.046035 13 6 0 -2.976339 -0.397641 -0.489749 14 6 0 -0.783188 -2.491335 -0.904656 15 6 0 0.498403 -1.350267 0.899361 16 6 0 -3.934559 -0.763535 0.453693 17 6 0 -3.420673 -0.238484 -1.802994 18 6 0 2.668657 -0.933052 1.066944 19 6 0 -5.270123 -0.967431 0.153974 20 6 0 -4.752580 -0.434114 -2.157526 21 6 0 -3.305245 2.438825 1.412627 22 6 0 2.415555 -1.174330 2.389869 23 6 0 -5.652260 -0.795307 -1.167862 24 6 0 3.973394 -0.574187 0.479874 25 6 0 -2.992453 3.607955 -0.293001 26 6 0 5.157657 -0.666738 1.223302 27 6 0 4.033508 -0.131311 -0.847745 28 6 0 6.374800 -0.316767 0.660781 29 6 0 5.246240 0.219667 -1.421579 30 6 0 6.420266 0.128642 -0.665909 31 6 0 7.680865 0.490588 -1.255537 32 1 0 -1.519942 -1.970041 1.056772 33 1 0 -0.342296 1.143739 1.130148 34 1 0 -1.717409 0.407356 1.992952 35 1 0 -0.124245 -2.073208 -1.666304 36 1 0 -1.773026 -2.650728 -1.338300 37 1 0 -0.383659 -3.455803 -0.584210 38 1 0 -1.025748 1.241029 -1.342353 39 1 0 -2.695438 0.037613 -2.559356 40 1 0 -5.980280 -1.247144 0.921843 41 1 0 -5.094468 -0.311572 -3.178026 42 1 0 -3.673168 1.985860 2.322799 43 1 0 3.094759 -1.143893 3.228897 44 1 0 -3.114140 4.364716 -1.054562 45 1 0 5.135048 -1.025980 2.246345 46 1 0 3.116480 -0.064003 -1.420998 47 1 0 7.289160 -0.391574 1.238387 48 1 0 5.289811 0.564597 -2.448528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531818 4.239663 6.295431 0.000000 5 N 4.975197 3.363722 6.045657 2.987598 0.000000 6 N 2.561260 5.340933 8.682134 3.078205 4.876023 7 N 5.885900 4.488171 6.301954 2.864409 1.349036 8 N 7.044506 4.504899 5.881161 4.817658 2.186460 9 N 9.345422 12.847078 15.736800 9.505190 11.251540 10 C 3.802663 2.863919 5.661122 1.407328 2.463466 11 C 2.834566 3.115371 6.351138 2.387084 3.818173 12 C 3.569635 2.875826 6.369683 2.406257 1.450836 13 C 4.989725 2.363710 4.129305 2.416636 2.826882 14 C 3.953370 4.140471 6.364308 2.815250 5.007902 15 C 1.744671 4.161976 7.820405 2.981615 4.308586 16 C 5.224517 1.351514 3.585325 3.725909 3.281897 17 C 6.219252 3.611989 3.610803 2.754416 3.634102 18 C 2.535089 6.260165 9.942392 4.323924 5.695558 19 C 6.535732 2.337101 2.342641 4.862627 4.317273 20 C 7.373151 4.107494 2.352134 4.144111 4.593590 21 C 5.819597 3.386847 5.775920 4.225310 1.341499 22 C 1.715363 6.011073 10.129104 5.047504 5.832017 23 C 7.479774 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641354 11.096620 5.128659 6.699697 25 C 7.008965 4.998151 6.173892 4.080068 2.086701 26 C 4.698799 8.731882 12.401521 6.498353 7.842393 27 C 4.972759 8.056997 11.024733 4.851485 6.790719 28 C 6.074041 10.006855 13.503219 7.428262 8.886870 29 C 6.290229 9.421833 12.245221 6.033793 7.970943 30 C 6.756127 10.315368 13.431256 7.227592 8.942914 31 C 8.189862 11.714265 14.696398 8.466604 10.204670 32 H 2.789594 2.388895 6.068034 3.304290 4.042031 33 H 3.266896 3.868571 7.410849 2.536358 2.078908 34 H 3.216447 2.282514 6.429529 3.350099 2.061162 35 H 4.400095 4.970329 6.903393 2.508307 5.191469 36 H 4.818927 3.955230 5.429825 3.119892 5.134189 37 H 3.892172 4.677708 7.063564 3.836412 5.915738 38 H 5.159668 4.537290 6.320800 0.973346 2.547339 39 H 6.418628 4.489401 4.494742 2.348036 3.910102 40 H 6.953088 2.580265 2.608275 5.832339 4.986286 41 H 8.325534 5.190410 2.590189 4.773601 5.424361 42 H 5.676783 2.968609 5.834070 4.872654 2.128624 43 H 2.451554 6.817865 11.089241 6.079596 6.629743 44 H 7.964980 5.997291 6.592022 4.683328 3.127458 45 H 4.424566 8.705440 12.639157 6.988551 8.072477 46 H 4.904313 7.432762 10.098182 3.922652 6.118302 47 H 6.775134 10.868893 14.499791 8.468427 9.800133 48 H 7.116328 9.899354 12.364260 6.201325 8.286072 6 7 8 9 10 6 N 0.000000 7 N 5.224807 0.000000 8 N 7.049306 2.253827 0.000000 9 N 7.614703 10.958416 13.049573 0.000000 10 C 3.212560 2.969935 4.411954 10.373969 0.000000 11 C 2.488154 4.469118 5.834385 10.046552 1.555593 12 C 3.590204 2.427639 3.601581 10.458220 1.547724 13 C 4.647532 3.294178 4.151064 11.797237 1.531818 14 C 2.992291 5.402927 6.896075 10.062424 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514489 4.082362 4.242815 12.910873 2.561648 17 C 5.450075 3.619745 4.526176 12.159805 2.551252 18 C 1.380626 6.098149 7.852310 6.862653 4.404751 19 C 6.839937 4.972633 4.702310 14.200869 3.854669 20 C 6.787327 4.588565 4.960696 13.510223 3.842387 21 C 6.100798 2.198877 1.322750 12.516141 3.526178 22 C 2.315742 6.492992 7.947653 7.761996 4.759998 23 C 7.360901 5.158279 5.022414 14.445674 4.320819 24 C 2.460518 6.874317 8.790659 5.387767 5.526444 25 C 6.532114 1.322008 1.355502 12.110821 4.072687 26 C 3.739736 8.072523 9.901642 4.831520 6.815098 27 C 2.841784 6.697642 8.795062 4.832428 5.588185 28 C 4.877889 8.964675 10.882479 3.509046 7.920822 29 C 4.226074 7.744815 9.882811 3.508934 6.889162 30 C 5.070861 8.817219 10.872999 2.596000 7.951737 31 C 6.474841 9.976642 12.058168 1.158023 9.281874 32 H 3.328665 4.933888 5.913578 10.941133 2.140853 33 H 3.033932 2.720942 4.204937 9.487082 2.159551 34 H 3.995557 3.302476 3.914499 11.065412 2.200596 35 H 2.751198 5.336750 7.093571 9.271121 2.809734 36 H 4.032202 5.491671 6.787321 11.024458 2.768888 37 H 3.215357 6.409062 7.848828 10.085330 3.494320 38 H 3.797852 2.055207 4.152949 9.740320 1.936726 39 H 5.212499 3.577064 4.908171 11.445804 2.724766 40 H 7.582949 5.776264 5.184042 15.051440 4.715227 41 H 7.523454 5.203284 5.605535 13.909310 4.717900 42 H 6.400225 3.226300 2.155050 13.071892 3.916518 43 H 3.358605 7.323519 8.675127 7.725177 5.770464 44 H 7.265462 2.101903 2.150913 12.360086 4.910853 45 H 4.092384 8.463920 10.135111 5.635984 7.100227 46 H 2.469280 5.932061 8.091505 5.651794 4.804701 47 H 5.842716 9.921805 11.777450 3.488639 8.902066 48 H 4.861387 7.892931 10.093893 3.487858 7.223500 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842075 4.493777 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423690 5.880130 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855467 5.829070 20 C 4.722693 4.816542 2.436770 4.643051 6.144650 21 C 4.797881 2.528004 3.431144 6.003087 5.393367 22 C 3.914127 4.505164 6.161815 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512453 24 C 4.939840 5.570878 7.019268 5.312010 3.585224 25 C 5.598228 3.473735 4.010457 6.515851 6.179950 26 C 6.159167 6.716619 8.316781 6.568942 4.720254 27 C 5.224677 5.822163 7.024034 5.364095 4.127372 28 C 7.354162 7.855866 9.421999 7.643045 5.971355 29 C 6.588025 7.103763 8.298204 6.631044 5.513022 30 C 7.537124 8.023603 9.412980 7.668835 6.301246 31 C 8.921037 9.361487 10.721538 8.980822 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641989 34 H 2.721568 1.089888 2.897711 4.203726 3.032327 35 H 2.160379 4.171545 3.510876 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765761 3.750084 39 H 3.734347 3.917320 2.133453 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647467 6.479543 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941868 2.860904 3.751942 6.230066 5.527922 43 H 4.948928 5.362895 7.158453 5.825833 3.494337 44 H 6.457741 4.456822 4.797712 7.243013 7.037706 45 H 6.334166 6.887241 8.583450 6.863060 4.839215 46 H 4.580008 5.212662 6.172600 4.622333 3.727314 47 H 8.291480 8.764176 10.409945 8.611877 6.866470 48 H 7.059698 7.540655 8.549383 6.971627 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633798 6.767489 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401573 4.185872 6.868519 4.128865 4.805679 22 C 6.651427 7.246894 1.368359 8.006977 8.521085 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745735 1.475051 9.257616 9.116915 25 C 4.533767 4.154341 7.383655 5.130470 4.786734 26 C 9.125243 9.106570 2.508085 10.486775 10.473629 27 C 8.098367 7.515904 2.484279 9.394684 8.888339 28 C 10.321113 10.100872 3.778925 11.674093 11.479339 29 C 9.421805 8.687392 3.763701 10.699788 10.047162 30 C 10.453319 9.913215 4.266678 11.770249 11.286014 31 C 11.807301 11.138914 5.704638 13.108799 12.500368 32 H 2.765816 3.845690 4.315068 3.985489 4.810482 33 H 4.123062 4.471048 3.658263 5.449168 5.722677 34 H 2.942119 4.210395 4.678863 4.230090 5.210260 35 H 4.552815 3.775095 4.070737 5.569220 4.934513 36 H 3.383040 2.957972 5.335181 4.158131 3.802927 37 H 4.575417 4.589121 4.290362 5.533032 5.540163 38 H 3.962984 2.852511 4.917312 5.013084 4.166521 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334825 4.693999 7.093374 3.996998 5.205258 43 H 7.566885 8.281942 2.213607 8.913896 9.544532 44 H 5.408038 4.673710 8.124522 5.877126 5.189391 45 H 9.248797 9.498298 2.735454 10.613624 10.840184 46 H 7.329459 6.550629 2.673134 8.580899 7.912115 47 H 11.257263 11.134359 4.655281 12.619157 12.511496 48 H 9.760934 8.771214 4.633783 10.983275 10.096125 21 22 23 24 25 21 C 0.000000 22 C 6.836479 0.000000 23 C 4.756785 8.825573 0.000000 24 C 7.932645 2.536753 9.768170 0.000000 25 C 2.091380 7.701597 5.218109 8.161537 0.000000 26 C 9.016711 3.022855 11.071968 1.401331 9.327190 27 C 8.097665 3.766671 9.713777 1.400830 7.978345 28 C 10.092662 4.404632 12.174691 2.421930 10.200911 29 C 9.278216 4.948045 10.948600 2.421955 8.979436 30 C 10.209937 5.203194 12.118230 2.791768 10.042109 31 C 11.472111 6.616980 13.395276 4.229744 11.160832 32 H 4.769910 4.230655 4.837876 5.697189 5.924882 33 H 3.245938 3.816554 6.102169 4.690342 3.888579 34 H 2.642890 4.443047 5.188468 5.969763 4.134629 35 H 6.321157 4.869405 5.695650 4.862488 6.510622 36 H 5.984884 5.798552 4.303497 6.374882 6.461483 37 H 6.875293 4.678233 5.931024 5.331031 7.535734 38 H 3.771039 5.621922 5.057838 5.622005 3.251371 39 H 4.681274 7.217054 3.372359 7.354218 4.239331 40 H 4.580725 8.523523 2.163012 9.986182 5.828802 41 H 5.642703 9.388624 2.141469 9.781376 5.301371 42 H 1.081183 6.860309 4.882254 8.271645 3.152297 43 H 7.556108 1.079913 9.796088 2.941716 8.487520 44 H 3.135697 8.551178 5.751584 8.773847 1.080495 45 H 9.161796 2.727315 11.317068 2.161938 9.694221 46 H 7.451989 4.030735 8.802822 2.146602 7.216282 47 H 10.967358 5.068594 13.169410 3.406316 11.137906 48 H 9.607093 5.890272 11.100376 3.406658 9.083184 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805634 6.152148 8.075709 7.531154 8.391603 33 H 5.791026 4.968448 6.890048 6.212645 7.070253 34 H 7.000897 6.436829 8.233036 7.758006 8.565569 35 H 6.182755 4.661321 7.123061 5.844594 6.977073 36 H 7.650646 6.348539 8.708086 7.583944 8.677963 37 H 6.461591 5.534714 7.555151 6.775399 7.690794 38 H 6.961081 5.265360 7.823514 6.355100 7.558974 39 H 8.745038 6.945276 9.631411 8.024832 9.310718 40 H 11.157123 10.229979 12.392811 11.561917 12.577253 41 H 11.162611 9.422455 12.094651 10.502265 11.793796 42 H 9.285937 8.598117 10.441554 9.833394 10.689201 43 H 2.916442 4.304135 4.247119 5.302367 5.277106 44 H 9.946195 8.446650 10.719079 9.338741 10.440319 45 H 1.084520 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395785 3.329844 0.000000 34 H 9.944202 2.562703 1.782590 0.000000 35 H 8.225662 3.061660 4.268072 4.699099 0.000000 36 H 9.962468 2.502750 4.747442 4.522412 1.777525 37 H 9.003400 2.488263 4.908821 4.831630 1.774765 38 H 8.739324 4.038688 2.567067 3.506803 3.449902 39 H 10.467702 4.299866 4.513671 4.670841 3.444436 40 H 13.942294 4.520553 6.127526 4.696458 6.455543 41 H 12.944055 5.784572 6.577343 6.217749 5.485598 42 H 11.998099 4.678499 3.636796 2.534850 6.706998 43 H 6.619217 5.166828 4.631561 5.204892 5.931998 44 H 11.470892 6.865008 4.778155 5.186414 7.124645 45 H 4.587411 6.826070 5.996238 7.005343 6.638198 46 H 4.600930 5.591846 4.464316 5.936642 3.820913 47 H 2.674192 8.951247 7.785115 9.073364 8.137794 48 H 2.673171 8.067482 6.697982 8.297747 6.073046 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800759 0.000000 39 H 3.093379 4.631358 2.391061 0.000000 40 H 4.977879 6.202301 5.988738 4.955757 0.000000 41 H 4.459621 6.229429 4.725966 2.502005 4.297544 42 H 6.205814 6.991656 4.582242 5.346686 4.211622 43 H 6.842892 5.655449 6.600209 8.272013 9.364267 44 H 7.148114 8.296823 3.768504 4.600384 6.604082 45 H 7.950533 6.661246 7.481543 9.248918 11.196148 46 H 5.532201 4.945249 4.343656 5.923223 9.467828 47 H 9.688462 8.460703 8.857951 10.691082 13.300761 48 H 7.839298 7.199136 6.447284 8.003386 11.901965 41 42 43 44 45 41 H 0.000000 42 H 6.128406 0.000000 43 H 10.430957 7.511405 0.000000 44 H 5.504405 4.168696 9.340408 0.000000 45 H 11.600740 9.309226 2.267618 10.392530 0.000000 46 H 8.400483 8.019805 4.773694 7.653003 4.295278 47 H 13.147826 11.269461 4.703308 11.666556 2.461432 48 H 10.446679 10.252831 6.322210 9.327938 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557130978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1674 826. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 -0.000003175 -0.000001976 2 9 0.000000462 -0.000002411 -0.000000217 3 9 -0.000000302 0.000001285 0.000000509 4 8 -0.000000326 0.000001425 0.000000667 5 7 -0.000000002 -0.000001120 0.000003034 6 7 0.000000159 -0.000000189 -0.000001551 7 7 -0.000000350 0.000000123 0.000003962 8 7 -0.000000111 -0.000001157 0.000005283 9 7 -0.000000405 0.000002799 -0.000000972 10 6 -0.000000039 -0.000000001 0.000000252 11 6 0.000000151 -0.000000428 -0.000001582 12 6 0.000000156 -0.000001372 0.000001457 13 6 -0.000000137 0.000000330 0.000000309 14 6 -0.000000029 0.000001018 -0.000002764 15 6 0.000000269 -0.000001104 -0.000001644 16 6 0.000000215 -0.000000862 0.000000046 17 6 -0.000000365 0.000001912 0.000000668 18 6 0.000000326 -0.000001130 -0.000001599 19 6 0.000000122 -0.000000598 0.000000174 20 6 -0.000000450 0.000002265 0.000000659 21 6 0.000000262 -0.000002066 0.000003874 22 6 0.000000640 -0.000002770 -0.000001900 23 6 -0.000000223 0.000000975 0.000000453 24 6 0.000000124 -0.000000322 -0.000001522 25 6 -0.000000310 0.000000107 0.000005182 26 6 0.000000394 -0.000001129 -0.000001882 27 6 -0.000000171 0.000001326 -0.000001045 28 6 0.000000199 -0.000000278 -0.000001920 29 6 -0.000000190 0.000002107 -0.000000758 30 6 -0.000000052 0.000001318 -0.000001276 31 6 -0.000000638 0.000001987 -0.000000937 32 1 0.000000403 -0.000001427 -0.000001961 33 1 0.000000168 -0.000001435 0.000001591 34 1 0.000000438 -0.000002590 0.000000990 35 1 -0.000000229 0.000002010 -0.000002406 36 1 -0.000000105 0.000001484 -0.000002723 37 1 0.000000127 0.000000661 -0.000004035 38 1 -0.000000397 0.000001538 0.000001856 39 1 -0.000000605 0.000002896 0.000000777 40 1 0.000000300 -0.000001598 -0.000000028 41 1 -0.000000724 0.000003482 0.000000900 42 1 0.000000385 -0.000003129 0.000003402 43 1 0.000000827 -0.000003739 -0.000002024 44 1 -0.000000586 0.000001043 0.000006167 45 1 0.000000583 -0.000002385 -0.000002329 46 1 -0.000000345 0.000001943 -0.000000694 47 1 0.000000278 -0.000000983 -0.000002056 48 1 -0.000000638 0.000003364 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006167 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000043 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= -1.27D-11 DEPred=-2.16D-12 R= 5.88D+00 Trust test= 5.88D+00 RLast= 7.87D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00132 0.00254 0.00366 0.00479 0.00581 Eigenvalues --- 0.00920 0.00969 0.01279 0.01490 0.01510 Eigenvalues --- 0.01622 0.01839 0.01939 0.02092 0.02111 Eigenvalues --- 0.02149 0.02155 0.02186 0.02192 0.02198 Eigenvalues --- 0.02203 0.02211 0.02217 0.02239 0.02267 Eigenvalues --- 0.02274 0.02283 0.02287 0.02316 0.02486 Eigenvalues --- 0.02506 0.02653 0.02813 0.02881 0.04071 Eigenvalues --- 0.04879 0.05136 0.05364 0.05638 0.05701 Eigenvalues --- 0.05730 0.05841 0.06684 0.07004 0.07051 Eigenvalues --- 0.07827 0.08422 0.08735 0.09240 0.12295 Eigenvalues --- 0.14019 0.14947 0.15376 0.15964 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16014 Eigenvalues --- 0.16031 0.16045 0.16101 0.16273 0.17300 Eigenvalues --- 0.17683 0.19642 0.20532 0.20999 0.22076 Eigenvalues --- 0.22453 0.22765 0.23120 0.23761 0.24087 Eigenvalues --- 0.24255 0.24612 0.24913 0.24998 0.25077 Eigenvalues --- 0.25424 0.25969 0.26174 0.26984 0.27864 Eigenvalues --- 0.28348 0.28996 0.29907 0.31166 0.31610 Eigenvalues --- 0.32578 0.33798 0.34123 0.34168 0.34560 Eigenvalues --- 0.34571 0.34642 0.34899 0.35010 0.35184 Eigenvalues --- 0.35461 0.35488 0.35520 0.35615 0.35675 Eigenvalues --- 0.35705 0.35771 0.35927 0.36204 0.36468 Eigenvalues --- 0.37346 0.40005 0.40786 0.42114 0.42508 Eigenvalues --- 0.42941 0.43456 0.44382 0.46050 0.46142 Eigenvalues --- 0.46481 0.46830 0.47339 0.47504 0.47662 Eigenvalues --- 0.48096 0.49219 0.49649 0.50219 0.52338 Eigenvalues --- 0.52909 0.53292 0.55194 0.56563 0.60491 Eigenvalues --- 0.63603 0.65982 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.30637294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32305635D-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 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 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0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00216 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=-8.043537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551679 2.612935 2 9 0 -3.555096 -0.922784 1.741033 3 9 0 -6.939267 -0.986334 -1.489662 4 8 0 -0.783665 0.305871 -1.222801 5 7 0 -2.202642 2.004554 0.783870 6 7 0 1.568927 -1.037427 0.238784 7 7 0 -1.993794 2.742323 -0.326075 8 7 0 -3.828317 3.466546 0.764687 9 7 0 8.696004 0.782112 -1.730416 10 6 0 -1.506522 -0.179918 -0.117334 11 6 0 -0.867717 -1.538446 0.290341 12 6 0 -1.386780 0.833841 1.046025 13 6 0 -2.976342 -0.397642 -0.489750 14 6 0 -0.783191 -2.491342 -0.904671 15 6 0 0.498399 -1.350282 0.899351 16 6 0 -3.934559 -0.763530 0.453697 17 6 0 -3.420681 -0.238488 -1.802994 18 6 0 2.668652 -0.933062 1.066940 19 6 0 -5.270125 -0.967419 0.153985 20 6 0 -4.752591 -0.434111 -2.157519 21 6 0 -3.305217 2.438833 1.412637 22 6 0 2.415548 -1.174346 2.389864 23 6 0 -5.652268 -0.795296 -1.167850 24 6 0 3.973389 -0.574190 0.479875 25 6 0 -2.992439 3.607956 -0.292998 26 6 0 5.157647 -0.666711 1.223315 27 6 0 4.033508 -0.131335 -0.847751 28 6 0 6.374790 -0.316732 0.660798 29 6 0 5.246241 0.219650 -1.421581 30 6 0 6.420261 0.128656 -0.665899 31 6 0 7.680859 0.490611 -1.255522 32 1 0 -1.519947 -1.970053 1.056757 33 1 0 -0.342283 1.143727 1.130131 34 1 0 -1.717393 0.407350 1.992944 35 1 0 -0.124244 -2.073215 -1.666316 36 1 0 -1.773028 -2.650730 -1.338319 37 1 0 -0.383666 -3.455812 -0.584227 38 1 0 -1.025749 1.241019 -1.342366 39 1 0 -2.695448 0.037604 -2.559359 40 1 0 -5.980280 -1.247126 0.921858 41 1 0 -5.094483 -0.311570 -3.178018 42 1 0 -3.673130 1.985874 2.322816 43 1 0 3.094750 -1.143912 3.228894 44 1 0 -3.114129 4.364715 -1.054559 45 1 0 5.135035 -1.025934 2.246364 46 1 0 3.116484 -0.064050 -1.421012 47 1 0 7.289146 -0.391514 1.238413 48 1 0 5.289815 0.564563 -2.448535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739882 4.679107 0.000000 4 O 4.531824 4.239662 6.295431 0.000000 5 N 4.975194 3.363718 6.045657 2.987599 0.000000 6 N 2.561260 5.340928 8.682137 3.078209 4.876013 7 N 5.885903 4.488164 6.301946 2.864407 1.349036 8 N 7.044500 4.504899 5.881177 4.817664 2.186460 9 N 9.345422 12.847066 15.736807 9.505188 11.251511 10 C 3.802663 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115374 6.351139 2.387084 3.818173 12 C 3.569634 2.875824 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826883 14 C 3.953370 4.140482 6.364318 2.815245 5.007903 15 C 1.744671 4.161972 7.820405 2.981620 4.308583 16 C 5.224509 1.351514 3.585325 3.725909 3.281896 17 C 6.219250 3.611988 3.610803 2.754416 3.634105 18 C 2.535089 6.260155 9.942392 4.323928 5.695544 19 C 6.535723 2.337101 2.342641 4.862626 4.317271 20 C 7.373147 4.107494 2.352134 4.144110 4.593593 21 C 5.819588 3.386849 5.775935 4.225315 1.341498 22 C 1.715363 6.011061 10.129098 5.047509 5.832007 23 C 7.479767 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641343 11.096622 5.128662 6.699679 25 C 7.008965 4.998146 6.173893 4.080071 2.086701 26 C 4.698799 8.731867 12.401522 6.498352 7.842361 27 C 4.972760 8.056991 11.024739 4.851491 6.790713 28 C 6.074041 10.006840 13.503221 7.428260 8.886836 29 C 6.290229 9.421826 12.245229 6.033797 7.970931 30 C 6.756127 10.315357 13.431261 7.227592 8.942890 31 C 8.189862 11.714252 14.696403 8.466602 10.204642 32 H 2.789594 2.388899 6.068030 3.304289 4.042034 33 H 3.266901 3.868570 7.410848 2.536357 2.078908 34 H 3.216438 2.282513 6.429531 3.350099 2.061162 35 H 4.400094 4.970339 6.903409 2.508304 5.191469 36 H 4.818927 3.955246 5.429838 3.119883 5.134191 37 H 3.892172 4.677717 7.063572 3.836409 5.915738 38 H 5.159675 4.537289 6.320798 0.973346 2.547340 39 H 6.418628 4.489401 4.494742 2.348036 3.910106 40 H 6.953077 2.580265 2.608275 5.832339 4.986283 41 H 8.325531 5.190410 2.590189 4.773601 5.424364 42 H 5.676769 2.968618 5.834094 4.872660 2.128624 43 H 2.451554 6.817850 11.089233 6.079601 6.629732 44 H 7.964981 5.997286 6.592019 4.683331 3.127457 45 H 4.424566 8.705422 12.639155 6.988549 8.072438 46 H 4.904314 7.432761 10.098191 3.922664 6.118311 47 H 6.775134 10.868875 14.499791 8.468423 9.800091 48 H 7.116329 9.899350 12.364270 6.201330 8.286068 6 7 8 9 10 6 N 0.000000 7 N 5.224802 0.000000 8 N 7.049297 2.253827 0.000000 9 N 7.614703 10.958393 13.049534 0.000000 10 C 3.212558 2.969933 4.411960 10.373962 0.000000 11 C 2.488154 4.469117 5.834390 10.046552 1.555593 12 C 3.590193 2.427639 3.601582 10.458195 1.547724 13 C 4.647532 3.294173 4.151075 11.797234 1.531818 14 C 2.992293 5.402923 6.896084 10.062430 2.546721 15 C 1.296247 4.945919 6.476144 8.869245 2.534386 16 C 5.514487 4.082355 4.242823 12.910867 2.561648 17 C 5.450079 3.619742 4.526193 12.159810 2.551252 18 C 1.380626 6.098143 7.852293 6.862653 4.404749 19 C 6.839936 4.972624 4.702320 14.200866 3.854669 20 C 6.787331 4.588560 4.960715 13.510231 3.842387 21 C 6.100786 2.198877 1.322750 12.516103 3.526183 22 C 2.315741 6.492990 7.947637 7.761996 4.759996 23 C 7.360904 5.158272 5.022429 14.445678 4.320819 24 C 2.460519 6.874306 8.790636 5.387767 5.526440 25 C 6.532108 1.322009 1.355502 12.110792 4.072689 26 C 3.739738 8.072498 9.901601 4.831520 6.815091 27 C 2.841781 6.697643 8.795055 4.832427 5.588185 28 C 4.877890 8.964649 10.882434 3.509045 7.920814 29 C 4.226073 7.744812 9.882798 3.508933 6.889160 30 C 5.070862 8.817202 10.872968 2.595999 7.951731 31 C 6.474841 9.976621 12.058132 1.158023 9.281867 32 H 3.328666 4.933887 5.913585 10.941134 2.140853 33 H 3.033917 2.720944 4.204934 9.487051 2.159550 34 H 3.995542 3.302476 3.914498 11.065383 2.200596 35 H 2.751198 5.336747 7.093580 9.271126 2.809735 36 H 4.032204 5.491666 6.787334 11.024463 2.768888 37 H 3.215362 6.409058 7.848836 10.085344 3.494320 38 H 3.797854 2.055206 4.152954 9.740311 1.936726 39 H 5.212504 3.577064 4.908189 11.445812 2.724766 40 H 7.582948 5.776255 5.184048 15.051435 4.715227 41 H 7.523460 5.203279 5.605556 13.909322 4.717900 42 H 6.400211 3.226300 2.155050 13.071849 3.916526 43 H 3.358605 7.323517 8.675108 7.725178 5.770462 44 H 7.265459 2.101903 2.150914 12.360060 4.910854 45 H 4.092387 8.463888 10.135059 5.635984 7.100218 46 H 2.469275 5.932079 8.091517 5.651793 4.804705 47 H 5.842719 9.921770 11.777395 3.488638 8.902056 48 H 4.861385 7.892935 10.093890 3.487857 7.223500 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060335 0.000000 15 C 1.507505 2.888911 3.861470 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842085 4.493774 17 C 3.548179 3.661087 1.395485 3.583112 4.888553 18 C 3.670899 4.423676 5.880129 4.269743 2.216338 19 C 4.441381 4.372716 2.449588 4.855479 5.829068 20 C 4.722693 4.816543 2.436769 4.643056 6.144651 21 C 4.797885 2.528004 3.431155 6.003096 5.393362 22 C 3.914127 4.505154 6.161812 4.777067 2.434757 23 C 5.056730 5.074418 2.789001 5.162726 6.512452 24 C 4.939840 5.570861 7.019267 5.312014 3.585224 25 C 5.598230 3.473735 4.010460 6.515854 6.179949 26 C 6.159170 6.716592 8.316776 6.568954 4.720255 27 C 5.224674 5.822154 7.024036 5.364090 4.127371 28 C 7.354164 7.855837 9.421994 7.643057 5.971357 29 C 6.588024 7.103750 8.298206 6.631042 5.513022 30 C 7.537124 8.023581 9.412978 7.668840 6.301246 31 C 8.921038 9.361463 10.721535 8.980828 7.721405 32 H 1.095026 2.807075 2.642962 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189098 2.641985 34 H 2.721567 1.089888 2.897712 4.203727 3.032318 35 H 2.160379 4.171542 3.510885 1.090479 2.737328 36 H 2.170091 4.239872 2.691549 1.092352 3.443503 37 H 2.162283 4.697349 4.010398 1.092020 2.722554 38 H 3.227403 2.449601 2.686443 3.765757 3.750088 39 H 3.734344 3.917321 2.133453 3.576351 4.908112 40 H 5.159650 5.044412 3.426063 5.647479 6.479540 41 H 5.603596 5.735989 3.423553 5.339171 6.998871 42 H 4.941875 2.860904 3.751958 6.230079 5.527915 43 H 4.948928 5.362885 7.158449 5.825835 3.494337 44 H 6.457742 4.456822 4.797712 7.243014 7.037707 45 H 6.334171 6.887209 8.583444 6.863078 4.839219 46 H 4.580003 5.212664 6.172606 4.622317 3.727311 47 H 8.291484 8.764142 10.409939 8.611893 6.866472 48 H 7.059694 7.540648 8.549387 6.971619 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633792 6.767491 0.000000 19 C 1.383884 2.789543 7.991173 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401582 4.185888 6.868500 4.128876 4.805696 22 C 6.651419 7.246893 1.368359 8.006968 8.521083 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910258 7.745739 1.475051 9.257613 9.116919 25 C 4.533765 4.154347 7.383646 5.130468 4.786739 26 C 9.125234 9.106571 2.508086 10.486769 10.473632 27 C 8.098366 7.515911 2.484279 9.394685 8.888347 28 C 10.321105 10.100874 3.778925 11.674087 11.479343 29 C 9.421804 8.687399 3.763701 10.699789 10.047171 30 C 10.453314 9.913220 4.266679 11.770247 11.286021 31 C 11.807296 11.138918 5.704638 13.108796 12.500376 32 H 2.765815 3.845684 4.315068 3.985487 4.810476 33 H 4.123062 4.471049 3.658247 5.449167 5.722677 34 H 2.942119 4.210397 4.678843 4.230090 5.210262 35 H 4.552827 3.775103 4.070738 5.569235 4.934525 36 H 3.383055 2.957972 5.335183 4.158148 3.802931 37 H 4.575425 4.589121 4.290369 5.533041 5.540166 38 H 3.962983 2.852511 4.917314 5.013082 4.166520 39 H 3.354954 1.083641 6.547198 3.873148 2.148448 40 H 2.153605 3.872172 8.655848 1.082675 3.413324 41 H 3.839146 2.167405 8.869734 3.400475 1.083201 42 H 3.334842 4.694020 7.093350 3.997018 5.205282 43 H 7.566875 8.281940 2.213608 8.913885 9.544529 44 H 5.408034 4.673714 8.124516 5.877121 5.189394 45 H 9.248787 9.498298 2.735455 10.613616 10.840185 46 H 7.329462 6.550639 2.673134 8.580904 7.912126 47 H 11.257252 11.134360 4.655281 12.619150 12.511499 48 H 9.760935 8.771223 4.633783 10.983279 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836460 0.000000 23 C 4.756800 8.825568 0.000000 24 C 7.932620 2.536753 9.768171 0.000000 25 C 2.091380 7.701590 5.218111 8.161522 0.000000 26 C 9.016669 3.022853 11.071967 1.401331 9.327158 27 C 8.097654 3.766673 9.713782 1.400830 7.978345 28 C 10.092618 4.404631 12.174691 2.421930 10.200876 29 C 9.278200 4.948046 10.948606 2.421955 8.979430 30 C 10.209904 5.203194 12.118234 2.791768 10.042086 31 C 11.472075 6.616980 13.395279 4.229744 11.160805 32 H 4.769917 4.230655 4.837872 5.697190 5.924884 33 H 3.245934 3.816545 6.102169 4.690319 3.888579 34 H 2.642889 4.443029 5.188469 5.969741 4.134628 35 H 6.321164 4.869405 5.695664 4.862490 6.510625 36 H 5.984898 5.798554 4.303509 6.374885 6.461486 37 H 6.875301 4.678237 5.931031 5.331040 7.535736 38 H 3.771044 5.621926 5.057836 5.622004 3.251374 39 H 4.681290 7.217057 3.372359 7.354225 4.239341 40 H 4.580733 8.523513 2.163012 9.986177 5.828798 41 H 5.642721 9.388624 2.141469 9.781384 5.301378 42 H 1.081183 6.860283 4.882278 8.271615 3.152296 43 H 7.556086 1.079913 9.796081 2.941716 8.487511 44 H 3.135697 8.551174 5.751582 8.773835 1.080495 45 H 9.161745 2.727312 11.317065 2.161938 9.694180 46 H 7.451996 4.030738 8.802830 2.146602 7.216300 47 H 10.967303 5.068592 13.169409 3.406316 11.137862 48 H 9.607086 5.890274 11.100385 3.406658 9.083188 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805638 6.152146 8.075712 7.531152 8.391604 33 H 5.790993 4.968435 6.890013 6.212628 7.070226 34 H 7.000865 6.436816 8.233003 7.757990 8.565543 35 H 6.182766 4.661314 7.123071 5.844590 6.977077 36 H 7.650657 6.348533 8.708097 7.583940 8.677967 37 H 6.461613 5.534710 7.555173 6.775398 7.690806 38 H 6.961073 5.265366 7.823505 6.355102 7.558969 39 H 8.745043 6.945286 9.631416 8.024842 9.310726 40 H 11.157114 10.229979 12.392803 11.561916 12.577248 41 H 11.162618 9.422466 12.094659 10.502278 11.793806 42 H 9.285889 8.598101 10.441504 9.833373 10.689163 43 H 2.916438 4.304139 4.247117 5.302370 5.277107 44 H 9.946167 8.446653 10.719047 9.338739 10.440299 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395755 3.329850 0.000000 34 H 9.944174 2.562708 1.782589 0.000000 35 H 8.225666 3.061660 4.268064 4.699097 0.000000 36 H 9.962472 2.502751 4.747439 4.522417 1.777525 37 H 9.003413 2.488262 4.908818 4.831631 1.774765 38 H 8.739317 4.038688 2.567067 3.506803 3.449898 39 H 10.467710 4.299859 4.513672 4.670843 3.444440 40 H 13.942290 4.520553 6.127526 4.696459 6.455558 41 H 12.944066 5.784565 6.577343 6.217751 5.485609 42 H 11.998057 4.678510 3.636792 2.534849 6.707009 43 H 6.619218 5.166828 4.631554 5.204873 5.931998 44 H 11.470868 6.865010 4.778155 5.186414 7.124647 45 H 4.587410 6.826076 5.996200 7.005305 6.638214 46 H 4.600929 5.591841 4.464317 5.936639 3.820895 47 H 2.674191 8.951251 7.785075 9.073326 8.137808 48 H 2.673170 8.067478 6.697970 8.297735 6.073036 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962846 4.800756 0.000000 39 H 3.093369 4.631354 2.391062 0.000000 40 H 4.977899 6.202313 5.988736 4.955757 0.000000 41 H 4.459621 6.229431 4.725966 2.502006 4.297544 42 H 6.205835 6.991668 4.582247 5.346705 4.211640 43 H 6.842894 5.655453 6.600214 8.272016 9.364254 44 H 7.148114 8.296824 3.768507 4.600392 6.604075 45 H 7.950551 6.661277 7.481532 9.248922 11.196137 46 H 5.532186 4.945231 4.343672 5.923236 9.467832 47 H 9.688478 8.460731 8.857938 10.691086 13.300750 48 H 7.839288 7.199128 6.447290 8.003398 11.901967 41 42 43 44 45 41 H 0.000000 42 H 6.128431 0.000000 43 H 10.430956 7.511374 0.000000 44 H 5.504409 4.168697 9.340403 0.000000 45 H 11.600745 9.309168 2.267608 10.392492 0.000000 46 H 8.400496 8.019807 4.773698 7.653025 4.295278 47 H 13.147833 11.269401 4.703304 11.666515 2.461431 48 H 10.446693 10.252819 6.322214 9.327947 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617519 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7560223347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2170 1094. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 727. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000736 -0.000003116 -0.000001957 2 9 0.000000498 -0.000002445 -0.000000216 3 9 -0.000000305 0.000001262 0.000000488 4 8 -0.000000226 0.000001418 0.000000619 5 7 0.000000081 -0.000001199 0.000003079 6 7 0.000000237 -0.000000116 -0.000001551 7 7 -0.000000360 0.000000323 0.000004001 8 7 -0.000000121 -0.000001319 0.000005179 9 7 -0.000000502 0.000002700 -0.000000948 10 6 -0.000000123 0.000000076 0.000000228 11 6 0.000000264 -0.000000500 -0.000001596 12 6 0.000000196 -0.000001435 0.000001462 13 6 -0.000000070 0.000000309 0.000000358 14 6 -0.000000036 0.000001053 -0.000002706 15 6 0.000000142 -0.000001139 -0.000001609 16 6 0.000000210 -0.000000836 0.000000061 17 6 -0.000000370 0.000001919 0.000000624 18 6 0.000000566 -0.000001096 -0.000001489 19 6 0.000000077 -0.000000620 0.000000127 20 6 -0.000000465 0.000002263 0.000000615 21 6 0.000000101 -0.000001920 0.000003827 22 6 0.000000585 -0.000002750 -0.000002097 23 6 -0.000000196 0.000000978 0.000000544 24 6 0.000000080 -0.000000314 -0.000001516 25 6 -0.000000244 0.000000107 0.000005190 26 6 0.000000156 -0.000001104 -0.000001973 27 6 -0.000000170 0.000001278 -0.000000853 28 6 0.000000155 -0.000000402 -0.000001626 29 6 -0.000000567 0.000002115 -0.000000950 30 6 -0.000000207 0.000001236 -0.000001182 31 6 -0.000000081 0.000002224 -0.000001173 32 1 0.000000371 -0.000001434 -0.000001903 33 1 0.000000201 -0.000001449 0.000001596 34 1 0.000000427 -0.000002589 0.000001019 35 1 -0.000000233 0.000002003 -0.000002420 36 1 -0.000000131 0.000001488 -0.000002742 37 1 0.000000113 0.000000646 -0.000004038 38 1 -0.000000446 0.000001544 0.000001871 39 1 -0.000000620 0.000002930 0.000000763 40 1 0.000000308 -0.000001609 -0.000000031 41 1 -0.000000712 0.000003485 0.000000902 42 1 0.000000375 -0.000003178 0.000003411 43 1 0.000000813 -0.000003774 -0.000002028 44 1 -0.000000597 0.000001037 0.000006197 45 1 0.000000626 -0.000002395 -0.000002331 46 1 -0.000000293 0.000001962 -0.000000719 47 1 0.000000347 -0.000000995 -0.000002042 48 1 -0.000000594 0.000003380 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000045 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= -1.14D-11 DEPred=-8.04D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00263 0.00324 0.00472 0.00581 Eigenvalues --- 0.00899 0.00980 0.01311 0.01498 0.01509 Eigenvalues --- 0.01619 0.01840 0.01950 0.02092 0.02112 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02198 Eigenvalues --- 0.02204 0.02212 0.02218 0.02239 0.02265 Eigenvalues --- 0.02273 0.02283 0.02289 0.02316 0.02485 Eigenvalues --- 0.02508 0.02674 0.02828 0.02885 0.04075 Eigenvalues --- 0.04885 0.05148 0.05366 0.05637 0.05705 Eigenvalues --- 0.05730 0.05847 0.06702 0.07062 0.07177 Eigenvalues --- 0.07871 0.08455 0.08754 0.09244 0.12375 Eigenvalues --- 0.14234 0.15015 0.15335 0.15970 0.15990 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16033 0.16045 0.16102 0.16277 0.17308 Eigenvalues --- 0.17722 0.19982 0.20524 0.20935 0.22071 Eigenvalues --- 0.22470 0.22759 0.23144 0.23778 0.24104 Eigenvalues --- 0.24261 0.24586 0.24911 0.24998 0.25096 Eigenvalues --- 0.25423 0.25972 0.26210 0.26966 0.27845 Eigenvalues --- 0.28457 0.29024 0.29909 0.31142 0.31665 Eigenvalues --- 0.32573 0.33823 0.34123 0.34154 0.34563 Eigenvalues --- 0.34573 0.34633 0.34920 0.35042 0.35227 Eigenvalues --- 0.35466 0.35488 0.35537 0.35619 0.35676 Eigenvalues --- 0.35710 0.35777 0.35927 0.36204 0.36467 Eigenvalues --- 0.37435 0.40155 0.40969 0.42141 0.42604 Eigenvalues --- 0.43002 0.43474 0.44363 0.46055 0.46188 Eigenvalues --- 0.46535 0.46825 0.47338 0.47537 0.47659 Eigenvalues --- 0.48113 0.49394 0.49752 0.50429 0.52299 Eigenvalues --- 0.52908 0.53330 0.55217 0.56556 0.60526 Eigenvalues --- 0.63484 0.66021 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.94538377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26647565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 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0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 -0.00000 0.00000 -0.00000 -0.00000 -3.12656 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95668 0.00000 0.00000 -0.00002 -0.00002 -2.95669 D90 0.18500 -0.00000 0.00000 -0.00002 -0.00002 0.18498 D91 0.19316 -0.00000 0.00000 -0.00002 -0.00002 0.19314 D92 -2.94835 -0.00000 0.00000 -0.00002 -0.00002 -2.94837 D93 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 -0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 0.00000 0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.166279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551665 2.612940 2 9 0 -3.555100 -0.922798 1.741027 3 9 0 -6.939257 -0.986341 -1.489683 4 8 0 -0.783661 0.305888 -1.222786 5 7 0 -2.202655 2.004556 0.783885 6 7 0 1.568930 -1.037417 0.238787 7 7 0 -1.993798 2.742336 -0.326052 8 7 0 -3.828349 3.466528 0.764685 9 7 0 8.696012 0.782076 -1.730436 10 6 0 -1.506522 -0.179909 -0.117325 11 6 0 -0.867714 -1.538436 0.290347 12 6 0 -1.386790 0.833845 1.046040 13 6 0 -2.976339 -0.397637 -0.489750 14 6 0 -0.783188 -2.491330 -0.904667 15 6 0 0.498403 -1.350270 0.899356 16 6 0 -3.934558 -0.763536 0.453690 17 6 0 -3.420674 -0.238474 -1.802994 18 6 0 2.668656 -0.933054 1.066942 19 6 0 -5.270122 -0.967430 0.153972 20 6 0 -4.752581 -0.434102 -2.157527 21 6 0 -3.305247 2.438816 1.412637 22 6 0 2.415553 -1.174337 2.389866 23 6 0 -5.652260 -0.795299 -1.167864 24 6 0 3.973394 -0.574188 0.479873 25 6 0 -2.992455 3.607956 -0.292985 26 6 0 5.157650 -0.666693 1.223316 27 6 0 4.033515 -0.131359 -0.847762 28 6 0 6.374794 -0.316723 0.660795 29 6 0 5.246248 0.219617 -1.421596 30 6 0 6.420267 0.128639 -0.665910 31 6 0 7.680866 0.490585 -1.255538 32 1 0 -1.519942 -1.970045 1.056764 33 1 0 -0.342295 1.143735 1.130152 34 1 0 -1.717406 0.407348 1.992955 35 1 0 -0.124243 -2.073201 -1.666313 36 1 0 -1.773026 -2.650719 -1.338313 37 1 0 -0.383660 -3.455800 -0.584225 38 1 0 -1.025748 1.241036 -1.342347 39 1 0 -2.695439 0.037627 -2.559355 40 1 0 -5.980279 -1.247147 0.921839 41 1 0 -5.094469 -0.311555 -3.178026 42 1 0 -3.673170 1.985846 2.322806 43 1 0 3.094757 -1.143907 3.228894 44 1 0 -3.114141 4.364720 -1.054542 45 1 0 5.135038 -1.025895 2.246373 46 1 0 3.116492 -0.064087 -1.421026 47 1 0 7.289148 -0.391493 1.238414 48 1 0 5.289823 0.564510 -2.448557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531817 4.239662 6.295432 0.000000 5 N 4.975193 3.363723 6.045657 2.987598 0.000000 6 N 2.561260 5.340931 8.682135 3.078206 4.876022 7 N 5.885897 4.488172 6.301955 2.864409 1.349036 8 N 7.044503 4.504896 5.881154 4.817656 2.186460 9 N 9.345423 12.847078 15.736801 9.505191 11.251543 10 C 3.802661 2.863918 5.661122 1.407328 2.463466 11 C 2.834566 3.115370 6.351138 2.387084 3.818172 12 C 3.569633 2.875826 6.369683 2.406257 1.450836 13 C 4.989723 2.363710 4.129305 2.416636 2.826882 14 C 3.953371 4.140469 6.364308 2.815250 5.007902 15 C 1.744671 4.161974 7.820405 2.981616 4.308586 16 C 5.224515 1.351514 3.585325 3.725909 3.281898 17 C 6.219251 3.611988 3.610803 2.754417 3.634102 18 C 2.535090 6.260163 9.942392 4.323925 5.695556 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593590 21 C 5.819594 3.386845 5.775915 4.225308 1.341499 22 C 1.715363 6.011070 10.129102 5.047503 5.832014 23 C 7.479772 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641352 11.096620 5.128660 6.699696 25 C 7.008963 4.998150 6.173889 4.080067 2.086701 26 C 4.698799 8.731874 12.401520 6.498346 7.842370 27 C 4.972760 8.057002 11.024735 4.851496 6.790745 28 C 6.074041 10.006849 13.503218 7.428257 8.886851 29 C 6.290230 9.421837 12.245223 6.033802 7.970967 30 C 6.756128 10.315367 13.431257 7.227593 8.942916 31 C 8.189863 11.714264 14.696398 8.466604 10.204673 32 H 2.789594 2.388893 6.068034 3.304289 4.042030 33 H 3.266894 3.868571 7.410849 2.536357 2.078908 34 H 3.216442 2.282515 6.429531 3.350099 2.061162 35 H 4.400095 4.970329 6.903396 2.508309 5.191470 36 H 4.818927 3.955229 5.429826 3.119891 5.134188 37 H 3.892174 4.677705 7.063563 3.836412 5.915738 38 H 5.159668 4.537290 6.320799 0.973346 2.547339 39 H 6.418628 4.489401 4.494742 2.348037 3.910102 40 H 6.953085 2.580265 2.608275 5.832339 4.986286 41 H 8.325533 5.190410 2.590189 4.773602 5.424361 42 H 5.676779 2.968605 5.834063 4.872652 2.128624 43 H 2.451553 6.817861 11.089239 6.079596 6.629741 44 H 7.964977 5.997291 6.592019 4.683327 3.127458 45 H 4.424565 8.705429 12.639156 6.988540 8.072437 46 H 4.904315 7.432773 10.098186 3.922674 6.118353 47 H 6.775134 10.868883 14.499789 8.468417 9.800101 48 H 7.116330 9.899362 12.364262 6.201339 8.286112 6 7 8 9 10 6 N 0.000000 7 N 5.224807 0.000000 8 N 7.049305 2.253827 0.000000 9 N 7.614702 10.958419 13.049579 0.000000 10 C 3.212561 2.969936 4.411952 10.373970 0.000000 11 C 2.488154 4.469118 5.834382 10.046551 1.555593 12 C 3.590203 2.427639 3.601581 10.458221 1.547724 13 C 4.647532 3.294179 4.151060 11.797237 1.531818 14 C 2.992292 5.402928 6.896072 10.062421 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514488 4.082363 4.242810 12.910873 2.561648 17 C 5.450076 3.619746 4.526170 12.159805 2.551252 18 C 1.380626 6.098147 7.852309 6.862653 4.404751 19 C 6.839936 4.972634 4.702304 14.200869 3.854669 20 C 6.787328 4.588566 4.960689 13.510224 3.842387 21 C 6.100797 2.198877 1.322750 12.516146 3.526175 22 C 2.315741 6.492990 7.947651 7.761997 4.759997 23 C 7.360902 5.158280 5.022407 14.445675 4.320819 24 C 2.460518 6.874316 8.790659 5.387768 5.526444 25 C 6.532113 1.322008 1.355502 12.110826 4.072686 26 C 3.739739 8.072498 9.901618 4.831520 6.815092 27 C 2.841779 6.697672 8.795094 4.832428 5.588194 28 C 4.877891 8.964655 10.882458 3.509046 7.920817 29 C 4.226070 7.744843 9.882841 3.508934 6.889169 30 C 5.070861 8.817222 10.873004 2.595999 7.951738 31 C 6.474840 9.976645 12.058174 1.158023 9.281874 32 H 3.328665 4.933888 5.913575 10.941132 2.140853 33 H 3.033931 2.720941 4.204938 9.487083 2.159551 34 H 3.995555 3.302476 3.914499 11.065412 2.200596 35 H 2.751198 5.336752 7.093570 9.271118 2.809735 36 H 4.032203 5.491671 6.787316 11.024455 2.768888 37 H 3.215359 6.409062 7.848825 10.085328 3.494321 38 H 3.797853 2.055208 4.152947 9.740322 1.936726 39 H 5.212501 3.577065 4.908165 11.445806 2.724767 40 H 7.582949 5.776265 5.184036 15.051440 4.715226 41 H 7.523455 5.203284 5.605527 13.909311 4.717900 42 H 6.400224 3.226300 2.155050 13.071897 3.916515 43 H 3.358605 7.323518 8.675127 7.725181 5.770463 44 H 7.265462 2.101903 2.150913 12.360093 4.910852 45 H 4.092390 8.463878 10.135065 5.635984 7.100217 46 H 2.469271 5.932120 8.091563 5.651793 4.804718 47 H 5.842719 9.921771 11.777414 3.488639 8.902057 48 H 4.861382 7.892977 10.093943 3.487858 7.223512 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842075 4.493776 17 C 3.548180 3.661086 1.395485 3.583111 4.888553 18 C 3.670899 4.423688 5.880130 4.269741 2.216338 19 C 4.441379 4.372717 2.449588 4.855467 5.829069 20 C 4.722694 4.816542 2.436770 4.643052 6.144650 21 C 4.797878 2.528004 3.431140 6.003084 5.393365 22 C 3.914127 4.505161 6.161814 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162718 6.512453 24 C 4.939840 5.570877 7.019268 5.312010 3.585224 25 C 5.598227 3.473735 4.010455 6.515850 6.179949 26 C 6.159170 6.716601 8.316776 6.568955 4.720256 27 C 5.224672 5.822182 7.024039 5.364078 4.127370 28 C 7.354164 7.855851 9.421995 7.643055 5.971357 29 C 6.588021 7.103780 8.298209 6.631029 5.513020 30 C 7.537123 8.023604 9.412980 7.668833 6.301246 31 C 8.921037 9.361488 10.721538 8.980820 7.721404 32 H 1.095026 2.807070 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721567 1.089888 2.897712 4.203726 3.032325 35 H 2.160379 4.171546 3.510878 1.090479 2.737329 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722554 38 H 3.227403 2.449601 2.686443 3.765761 3.750085 39 H 3.734348 3.917320 2.133454 3.576356 4.908112 40 H 5.159647 5.044413 3.426063 5.647466 6.479542 41 H 5.603598 5.735988 3.423553 5.339169 6.998870 42 H 4.941866 2.860904 3.751937 6.230063 5.527920 43 H 4.948928 5.362893 7.158452 5.825833 3.494337 44 H 6.457740 4.456822 4.797710 7.243012 7.037706 45 H 6.334174 6.887210 8.583444 6.863086 4.839221 46 H 4.580000 5.212700 6.172611 4.622298 3.727309 47 H 8.291484 8.764152 10.409939 8.611894 6.866472 48 H 7.059691 7.540683 8.549391 6.971601 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401569 4.185868 6.868518 4.128860 4.805674 22 C 6.651425 7.246893 1.368359 8.006975 8.521084 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745736 1.475051 9.257615 9.116915 25 C 4.533765 4.154338 7.383654 5.130467 4.786730 26 C 9.125238 9.106568 2.508085 10.486772 10.473628 27 C 8.098371 7.515908 2.484279 9.394687 8.888342 28 C 10.321109 10.100870 3.778925 11.674089 11.479338 29 C 9.421809 8.687396 3.763701 10.699791 10.047165 30 C 10.453319 9.913216 4.266679 11.770249 11.286015 31 C 11.807301 11.138914 5.704639 13.108799 12.500369 32 H 2.765815 3.845690 4.315068 3.985488 4.810482 33 H 4.123063 4.471048 3.658261 5.449168 5.722677 34 H 2.942120 4.210396 4.678859 4.230091 5.210261 35 H 4.552816 3.775097 4.070737 5.569222 4.934516 36 H 3.383040 2.957972 5.335182 4.158131 3.802927 37 H 4.575416 4.589121 4.290365 5.533030 5.540163 38 H 3.962984 2.852510 4.917313 5.013083 4.166520 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334819 4.693994 7.093372 3.996991 5.205252 43 H 7.566883 8.281941 2.213608 8.913893 9.544531 44 H 5.408037 4.673707 8.124521 5.877124 5.189388 45 H 9.248790 9.498295 2.735455 10.613619 10.840182 46 H 7.329468 6.550638 2.673134 8.580906 7.912121 47 H 11.257256 11.134356 4.655281 12.619152 12.511494 48 H 9.760941 8.771220 4.633783 10.983280 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836476 0.000000 23 C 4.756780 8.825572 0.000000 24 C 7.932645 2.536754 9.768170 0.000000 25 C 2.091380 7.701595 5.218106 8.161537 0.000000 26 C 9.016688 3.022852 11.071967 1.401331 9.327165 27 C 8.097693 3.766674 9.713780 1.400830 7.978377 28 C 10.092643 4.404631 12.174689 2.421930 10.200889 29 C 9.278242 4.948048 10.948603 2.421955 8.979466 30 C 10.209941 5.203195 12.118231 2.791768 10.042113 31 C 11.472115 6.616982 13.395276 4.229744 11.160837 32 H 4.769907 4.230654 4.837876 5.697189 5.924880 33 H 3.245939 3.816551 6.102169 4.690340 3.888580 34 H 2.642890 4.443042 5.188469 5.969760 4.134629 35 H 6.321156 4.869405 5.695652 4.862487 6.510622 36 H 5.984880 5.798553 4.303498 6.374882 6.461480 37 H 6.875291 4.678235 5.931023 5.331033 7.535733 38 H 3.771038 5.621921 5.057837 5.622006 3.251370 39 H 4.681270 7.217055 3.372359 7.354220 4.239327 40 H 4.580721 8.523521 2.163012 9.986182 5.828800 41 H 5.642698 9.388623 2.141469 9.781377 5.301367 42 H 1.081183 6.860306 4.882248 8.271645 3.152297 43 H 7.556107 1.079913 9.796086 2.941717 8.487519 44 H 3.135697 8.551176 5.751581 8.773847 1.080495 45 H 9.161754 2.727310 11.317066 2.161938 9.694176 46 H 7.452040 4.030740 8.802828 2.146602 7.216343 47 H 10.967325 5.068591 13.169407 3.406316 11.137869 48 H 9.607136 5.890276 11.100380 3.406658 9.083236 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805638 6.152144 8.075712 7.531150 8.391603 33 H 5.791003 4.968472 6.890030 6.212666 7.070254 34 H 7.000879 6.436845 8.233021 7.758020 8.565568 35 H 6.182768 4.661301 7.123071 5.844577 6.977071 36 H 7.650659 6.348522 8.708096 7.583928 8.677961 37 H 6.461614 5.534690 7.555169 6.775378 7.690793 38 H 6.961068 5.265380 7.823504 6.355117 7.558977 39 H 8.745037 6.945281 9.631410 8.024836 9.310720 40 H 11.157119 10.229983 12.392807 11.561920 12.577252 41 H 11.162611 9.422457 12.094651 10.502267 11.793797 42 H 9.285915 8.598142 10.441536 9.833418 10.689205 43 H 2.916437 4.304142 4.247117 5.302374 5.277110 44 H 9.946169 8.446684 10.719057 9.338774 10.440323 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395786 3.329844 0.000000 34 H 9.944202 2.562702 1.782589 0.000000 35 H 8.225659 3.061660 4.268072 4.699099 0.000000 36 H 9.962465 2.502751 4.747441 4.522412 1.777525 37 H 9.003399 2.488262 4.908821 4.831630 1.774765 38 H 8.739327 4.038688 2.567067 3.506803 3.449903 39 H 10.467703 4.299866 4.513671 4.670842 3.444440 40 H 13.942294 4.520552 6.127527 4.696459 6.455544 41 H 12.944056 5.784572 6.577342 6.217750 5.485601 42 H 11.998103 4.678496 3.636798 2.534851 6.706997 43 H 6.619221 5.166827 4.631560 5.204887 5.931998 44 H 11.470898 6.865007 4.778155 5.186414 7.124645 45 H 4.587410 6.826078 5.996199 7.005312 6.638222 46 H 4.600929 5.591837 4.464365 5.936673 3.820873 47 H 2.674192 8.951251 7.785086 9.073340 8.137810 48 H 2.673171 8.067475 6.698016 8.297770 6.073018 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962852 4.800760 0.000000 39 H 3.093379 4.631359 2.391060 0.000000 40 H 4.977879 6.202300 5.988737 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205809 6.991653 4.582241 5.346682 4.211615 43 H 6.842892 5.655450 6.600209 8.272014 9.364264 44 H 7.148112 8.296822 3.768503 4.600381 6.604080 45 H 7.950557 6.661287 7.481522 9.248917 11.196143 46 H 5.532169 4.945202 4.343696 5.923232 9.467835 47 H 9.688479 8.460732 8.857933 10.691079 13.300755 48 H 7.839272 7.199100 6.447312 8.003393 11.901970 41 42 43 44 45 41 H 0.000000 42 H 6.128400 0.000000 43 H 10.430957 7.511403 0.000000 44 H 5.504401 4.168697 9.340407 0.000000 45 H 11.600741 9.309186 2.267602 10.392484 0.000000 46 H 8.400487 8.019851 4.773703 7.653067 4.295278 47 H 13.147826 11.269431 4.703303 11.666518 2.461431 48 H 10.446681 10.252870 6.322219 9.327995 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558953461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000672 -0.000003260 -0.000001904 2 9 0.000000456 -0.000002402 -0.000000152 3 9 -0.000000209 0.000001294 0.000000534 4 8 -0.000000393 0.000001388 0.000000677 5 7 -0.000000046 -0.000001136 0.000002957 6 7 -0.000000093 -0.000000387 -0.000001432 7 7 -0.000000295 0.000000187 0.000003751 8 7 -0.000000012 -0.000001145 0.000005351 9 7 -0.000000481 0.000002780 -0.000000929 10 6 0.000000192 0.000000002 0.000000208 11 6 0.000000179 -0.000000480 -0.000001510 12 6 0.000000210 -0.000001400 0.000001428 13 6 -0.000000022 0.000000411 0.000000370 14 6 -0.000000007 0.000001039 -0.000002778 15 6 0.000000587 -0.000000907 -0.000001890 16 6 0.000000120 -0.000000929 0.000000202 17 6 -0.000000573 0.000001938 0.000000416 18 6 0.000000081 -0.000001121 -0.000001878 19 6 0.000000009 -0.000000599 0.000000052 20 6 -0.000000456 0.000002253 0.000000768 21 6 0.000000065 -0.000001958 0.000003974 22 6 0.000000674 -0.000002751 -0.000001681 23 6 -0.000000198 0.000000991 0.000000373 24 6 0.000000207 -0.000000326 -0.000001503 25 6 -0.000000322 0.000000009 0.000005270 26 6 0.000000463 -0.000001157 -0.000001853 27 6 -0.000000205 0.000001374 -0.000001101 28 6 0.000000210 -0.000000331 -0.000001848 29 6 -0.000000248 0.000002131 -0.000000784 30 6 -0.000000242 0.000001260 -0.000001169 31 6 -0.000000312 0.000002072 -0.000001108 32 1 0.000000386 -0.000001447 -0.000001987 33 1 0.000000139 -0.000001409 0.000001597 34 1 0.000000390 -0.000002613 0.000001022 35 1 -0.000000239 0.000002013 -0.000002383 36 1 -0.000000116 0.000001474 -0.000002724 37 1 0.000000127 0.000000687 -0.000004034 38 1 -0.000000381 0.000001547 0.000001872 39 1 -0.000000559 0.000002884 0.000000798 40 1 0.000000325 -0.000001592 -0.000000018 41 1 -0.000000704 0.000003474 0.000000949 42 1 0.000000395 -0.000003132 0.000003387 43 1 0.000000890 -0.000003706 -0.000001957 44 1 -0.000000571 0.000001014 0.000006172 45 1 0.000000575 -0.000002396 -0.000002350 46 1 -0.000000353 0.000001959 -0.000000669 47 1 0.000000302 -0.000000987 -0.000002087 48 1 -0.000000617 0.000003389 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000059 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= 3.00D-11 DEPred=-7.17D-12 R=-4.19D+00 Trust test=-4.19D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00255 0.00382 0.00491 0.00586 Eigenvalues --- 0.00925 0.00981 0.01302 0.01491 0.01509 Eigenvalues --- 0.01619 0.01843 0.01949 0.02092 0.02113 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02198 Eigenvalues --- 0.02204 0.02213 0.02219 0.02239 0.02262 Eigenvalues --- 0.02273 0.02283 0.02290 0.02317 0.02483 Eigenvalues --- 0.02506 0.02678 0.02822 0.02894 0.04069 Eigenvalues --- 0.04880 0.05132 0.05364 0.05638 0.05694 Eigenvalues --- 0.05728 0.05847 0.06681 0.07007 0.07058 Eigenvalues --- 0.07853 0.08451 0.08719 0.09242 0.12323 Eigenvalues --- 0.14097 0.14911 0.15312 0.15963 0.15990 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16016 Eigenvalues --- 0.16033 0.16044 0.16102 0.16285 0.17300 Eigenvalues --- 0.17728 0.19908 0.20523 0.20691 0.22074 Eigenvalues --- 0.22450 0.22762 0.23114 0.23775 0.24101 Eigenvalues --- 0.24255 0.24577 0.24918 0.24997 0.25114 Eigenvalues --- 0.25457 0.25966 0.26220 0.26955 0.27889 Eigenvalues --- 0.28376 0.29006 0.29869 0.31155 0.31624 Eigenvalues --- 0.32563 0.33781 0.34118 0.34160 0.34560 Eigenvalues --- 0.34572 0.34630 0.34917 0.35033 0.35189 Eigenvalues --- 0.35469 0.35488 0.35533 0.35620 0.35671 Eigenvalues --- 0.35710 0.35770 0.35928 0.36208 0.36472 Eigenvalues --- 0.37417 0.40136 0.40996 0.42161 0.42542 Eigenvalues --- 0.42942 0.43429 0.44423 0.46046 0.46142 Eigenvalues --- 0.46502 0.46810 0.47334 0.47516 0.47656 Eigenvalues --- 0.48113 0.49339 0.49740 0.50328 0.52294 Eigenvalues --- 0.52910 0.53257 0.55194 0.56550 0.60530 Eigenvalues --- 0.63555 0.66051 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.28901382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44045513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 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2.07455 A40 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07628 A47 2.20346 -0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07703 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 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3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D30 -0.92775 0.00000 0.00000 0.00001 0.00001 -0.92774 D31 1.22534 0.00000 0.00000 0.00001 0.00001 1.22534 D32 -3.00830 0.00000 0.00000 0.00001 0.00001 -3.00829 D33 -2.99382 0.00000 0.00000 0.00001 0.00001 -2.99382 D34 -0.84074 0.00000 0.00000 0.00001 0.00001 -0.84073 D35 1.20882 0.00000 0.00000 0.00001 0.00001 1.20882 D36 1.16619 0.00000 0.00000 0.00001 0.00001 1.16619 D37 -2.96391 0.00000 0.00000 0.00001 0.00001 -2.96390 D38 -0.91436 0.00000 0.00000 0.00001 0.00001 -0.91435 D39 1.29074 -0.00000 0.00000 0.00000 0.00000 1.29074 D40 -0.78969 0.00000 0.00000 0.00000 0.00000 -0.78969 D41 -2.90089 0.00000 0.00000 0.00000 0.00000 -2.90089 D42 -2.94473 -0.00000 0.00000 0.00000 0.00000 -2.94473 D43 1.25803 -0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 0.00000 0.00000 -2.91244 D47 1.25955 0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04226 D49 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D50 1.18266 0.00000 0.00000 0.00000 0.00000 1.18267 D51 -1.95756 0.00000 0.00000 0.00001 0.00001 -1.95756 D52 -0.93614 -0.00000 0.00000 0.00000 0.00000 -0.93613 D53 2.20682 -0.00000 0.00000 0.00000 0.00000 2.20683 D54 1.10636 -0.00000 0.00000 -0.00000 -0.00000 1.10636 D55 -0.99474 -0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08718 -0.00000 0.00000 -0.00000 -0.00000 -3.08718 D57 -1.06254 0.00000 0.00000 0.00000 0.00000 -1.06254 D58 3.11956 0.00000 0.00000 -0.00000 -0.00000 3.11956 D59 1.02711 0.00000 0.00000 -0.00000 -0.00000 1.02711 D60 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 0.00000 0.00000 -0.00000 -0.00000 1.05355 D62 -1.03890 0.00000 0.00000 -0.00000 -0.00000 -1.03890 D63 1.86196 0.00000 0.00000 0.00000 0.00000 1.86196 D64 -1.28269 0.00000 0.00000 0.00000 0.00000 -1.28268 D65 -2.25686 0.00000 0.00000 0.00000 0.00000 -2.25686 D66 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0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.177980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551668 2.612941 2 9 0 -3.555098 -0.922776 1.741036 3 9 0 -6.939265 -0.986344 -1.489663 4 8 0 -0.783664 0.305868 -1.222801 5 7 0 -2.202644 2.004557 0.783864 6 7 0 1.568928 -1.037425 0.238787 7 7 0 -1.993796 2.742322 -0.326084 8 7 0 -3.828320 3.466548 0.764676 9 7 0 8.696005 0.782109 -1.730418 10 6 0 -1.506522 -0.179918 -0.117333 11 6 0 -0.867716 -1.538444 0.290347 12 6 0 -1.386781 0.833845 1.046023 13 6 0 -2.976341 -0.397644 -0.489749 14 6 0 -0.783190 -2.491344 -0.904663 15 6 0 0.498400 -1.350277 0.899356 16 6 0 -3.934559 -0.763528 0.453698 17 6 0 -3.420680 -0.238496 -1.802995 18 6 0 2.668652 -0.933059 1.066943 19 6 0 -5.270125 -0.967420 0.153986 20 6 0 -4.752589 -0.434122 -2.157520 21 6 0 -3.305219 2.438837 1.412630 22 6 0 2.415549 -1.174337 2.389867 23 6 0 -5.652266 -0.795303 -1.167850 24 6 0 3.973390 -0.574188 0.479876 25 6 0 -2.992442 3.607954 -0.293010 26 6 0 5.157652 -0.666748 1.223303 27 6 0 4.033503 -0.131296 -0.847738 28 6 0 6.374796 -0.316770 0.660786 29 6 0 5.246235 0.219689 -1.421568 30 6 0 6.420261 0.128656 -0.665899 31 6 0 7.680859 0.490610 -1.255523 32 1 0 -1.519946 -1.970048 1.056765 33 1 0 -0.342284 1.143732 1.130128 34 1 0 -1.717394 0.407357 1.992944 35 1 0 -0.124245 -2.073218 -1.666310 36 1 0 -1.773028 -2.650734 -1.338309 37 1 0 -0.383664 -3.455812 -0.584216 38 1 0 -1.025750 1.241015 -1.342369 39 1 0 -2.695446 0.037593 -2.559361 40 1 0 -5.980281 -1.247124 0.921859 41 1 0 -5.094480 -0.311586 -3.178020 42 1 0 -3.673132 1.985881 2.322810 43 1 0 3.094752 -1.143899 3.228896 44 1 0 -3.114133 4.364711 -1.054574 45 1 0 5.135044 -1.026004 2.246341 46 1 0 3.116475 -0.063982 -1.420989 47 1 0 7.289156 -0.391583 1.238390 48 1 0 5.289806 0.564631 -2.448512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739883 4.679107 0.000000 4 O 4.531823 4.239662 6.295431 0.000000 5 N 4.975195 3.363716 6.045659 2.987599 0.000000 6 N 2.561260 5.340930 8.682136 3.078208 4.876014 7 N 5.885903 4.488161 6.301946 2.864407 1.349036 8 N 7.044500 4.504896 5.881179 4.817664 2.186460 9 N 9.345421 12.847067 15.736806 9.505189 11.251513 10 C 3.802663 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115376 6.351138 2.387084 3.818173 12 C 3.569634 2.875823 6.369684 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416635 2.826883 14 C 3.953370 4.140483 6.364315 2.815245 5.007903 15 C 1.744671 4.161974 7.820404 2.981619 4.308583 16 C 5.224511 1.351514 3.585325 3.725909 3.281895 17 C 6.219249 3.611988 3.610803 2.754416 3.634107 18 C 2.535089 6.260157 9.942391 4.323928 5.695546 19 C 6.535724 2.337101 2.342641 4.862626 4.317271 20 C 7.373147 4.107494 2.352134 4.144110 4.593595 21 C 5.819589 3.386847 5.775937 4.225315 1.341499 22 C 1.715363 6.011063 10.129099 5.047509 5.832008 23 C 7.479767 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641345 11.096621 5.128661 6.699681 25 C 7.008965 4.998143 6.173893 4.080071 2.086701 26 C 4.698799 8.731873 12.401522 6.498357 7.842381 27 C 4.972758 8.056988 11.024737 4.851483 6.790694 28 C 6.074041 10.006846 13.503221 7.428265 8.886854 29 C 6.290228 9.421823 12.245226 6.033790 7.970915 30 C 6.756126 10.315358 13.431260 7.227591 8.942891 31 C 8.189862 11.714254 14.696403 8.466602 10.204644 32 H 2.789594 2.388901 6.068030 3.304289 4.042034 33 H 3.266901 3.868570 7.410849 2.536357 2.078908 34 H 3.216439 2.282513 6.429533 3.350099 2.061162 35 H 4.400095 4.970339 6.903405 2.508304 5.191468 36 H 4.818927 3.955247 5.429835 3.119885 5.134191 37 H 3.892172 4.677720 7.063570 3.836409 5.915738 38 H 5.159675 4.537288 6.320798 0.973346 2.547340 39 H 6.418627 4.489401 4.494741 2.348036 3.910109 40 H 6.953079 2.580265 2.608275 5.832339 4.986282 41 H 8.325530 5.190410 2.590189 4.773601 5.424367 42 H 5.676769 2.968615 5.834098 4.872661 2.128624 43 H 2.451554 6.817853 11.089234 6.079600 6.629733 44 H 7.964981 5.997282 6.592019 4.683331 3.127457 45 H 4.424566 8.705432 12.639155 6.988557 8.072472 46 H 4.904312 7.432752 10.098187 3.922646 6.118272 47 H 6.775135 10.868884 14.499792 8.468431 9.800119 48 H 7.116327 9.899344 12.364266 6.201319 8.286039 6 7 8 9 10 6 N 0.000000 7 N 5.224803 0.000000 8 N 7.049299 2.253827 0.000000 9 N 7.614703 10.958396 13.049537 0.000000 10 C 3.212559 2.969933 4.411960 10.373963 0.000000 11 C 2.488154 4.469117 5.834390 10.046553 1.555593 12 C 3.590194 2.427639 3.601582 10.458196 1.547724 13 C 4.647532 3.294172 4.151075 11.797235 1.531818 14 C 2.992293 5.402923 6.896084 10.062431 2.546721 15 C 1.296247 4.945919 6.476144 8.869245 2.534385 16 C 5.514488 4.082353 4.242821 12.910868 2.561648 17 C 5.450077 3.619742 4.526196 12.159809 2.551252 18 C 1.380626 6.098145 7.852296 6.862653 4.404749 19 C 6.839936 4.972623 4.702320 14.200867 3.854669 20 C 6.787329 4.588561 4.960718 13.510230 3.842386 21 C 6.100788 2.198877 1.322750 12.516105 3.526184 22 C 2.315742 6.492991 7.947639 7.761995 4.759996 23 C 7.360903 5.158272 5.022431 14.445678 4.320819 24 C 2.460519 6.874309 8.790639 5.387767 5.526440 25 C 6.532109 1.322008 1.355502 12.110795 4.072689 26 C 3.739735 8.072520 9.901625 4.831520 6.815096 27 C 2.841785 6.697622 8.795034 4.832428 5.588179 28 C 4.877889 8.964669 10.882456 3.509046 7.920819 29 C 4.226075 7.744793 9.882778 3.508934 6.889155 30 C 5.070862 8.817204 10.872970 2.596000 7.951732 31 C 6.474841 9.976624 12.058135 1.158023 9.281868 32 H 3.328666 4.933887 5.913584 10.941134 2.140853 33 H 3.033919 2.720944 4.204935 9.487053 2.159550 34 H 3.995544 3.302476 3.914498 11.065385 2.200596 35 H 2.751198 5.336746 7.093580 9.271128 2.809735 36 H 4.032203 5.491666 6.787334 11.024464 2.768888 37 H 3.215360 6.409058 7.848836 10.085343 3.494320 38 H 3.797854 2.055206 4.152955 9.740313 1.936726 39 H 5.212502 3.577066 4.908193 11.445812 2.724766 40 H 7.582949 5.776253 5.184047 15.051436 4.715227 41 H 7.523457 5.203281 5.605560 13.909321 4.717900 42 H 6.400212 3.226300 2.155050 13.071850 3.916526 43 H 3.358605 7.323518 8.675109 7.725175 5.770462 44 H 7.265460 2.101903 2.150913 12.360063 4.910853 45 H 4.092382 8.463924 10.135100 5.635984 7.100227 46 H 2.469282 5.932034 8.091474 5.651794 4.804692 47 H 5.842716 9.921801 11.777429 3.488638 8.902064 48 H 4.861389 7.892902 10.093855 3.487858 7.223491 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060334 0.000000 15 C 1.507505 2.888911 3.861470 2.489777 0.000000 16 C 3.167445 3.064902 1.393609 3.842085 4.493775 17 C 3.548178 3.661088 1.395485 3.583110 4.888552 18 C 3.670899 4.423678 5.880129 4.269742 2.216338 19 C 4.441381 4.372716 2.449588 4.855478 5.829068 20 C 4.722692 4.816544 2.436770 4.643053 6.144649 21 C 4.797886 2.528004 3.431156 6.003095 5.393362 22 C 3.914127 4.505155 6.161812 4.777067 2.434757 23 C 5.056730 5.074419 2.789001 5.162724 6.512452 24 C 4.939840 5.570862 7.019267 5.312014 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179949 26 C 6.159166 6.716607 8.316779 6.568942 4.720253 27 C 5.224677 5.822139 7.024031 5.364103 4.127373 28 C 7.354162 7.855851 9.421997 7.643047 5.971355 29 C 6.588026 7.103738 8.298202 6.631053 5.513023 30 C 7.537124 8.023582 9.412978 7.668841 6.301246 31 C 8.921038 9.361465 10.721536 8.980829 7.721405 32 H 1.095026 2.807075 2.642962 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189098 2.641985 34 H 2.721568 1.089888 2.897713 4.203727 3.032318 35 H 2.160379 4.171542 3.510883 1.090479 2.737329 36 H 2.170091 4.239872 2.691548 1.092352 3.443503 37 H 2.162283 4.697349 4.010398 1.092020 2.722554 38 H 3.227403 2.449602 2.686442 3.765757 3.750088 39 H 3.734343 3.917322 2.133453 3.576348 4.908111 40 H 5.159650 5.044412 3.426063 5.647479 6.479541 41 H 5.603595 5.735990 3.423553 5.339168 6.998869 42 H 4.941875 2.860904 3.751959 6.230079 5.527916 43 H 4.948928 5.362885 7.158449 5.825835 3.494337 44 H 6.457742 4.456822 4.797711 7.243014 7.037707 45 H 6.334165 6.887234 8.583449 6.863056 4.839214 46 H 4.580010 5.212634 6.172597 4.622344 3.727314 47 H 8.291480 8.764163 10.409944 8.611878 6.866469 48 H 7.059699 7.540627 8.549381 6.971638 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633793 6.767490 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401582 4.185890 6.868502 4.128877 4.805699 22 C 6.651420 7.246893 1.368359 8.006970 8.521083 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910259 7.745738 1.475051 9.257613 9.116917 25 C 4.533763 4.154349 7.383648 5.130467 4.786741 26 C 9.125238 9.106572 2.508085 10.486772 10.473632 27 C 8.098362 7.515907 2.484279 9.394682 8.888343 28 C 10.321108 10.100875 3.778925 11.674090 11.479343 29 C 9.421801 8.687395 3.763701 10.699786 10.047168 30 C 10.453315 9.913218 4.266678 11.770247 11.286019 31 C 11.807296 11.138918 5.704638 13.108797 12.500375 32 H 2.765816 3.845684 4.315068 3.985488 4.810476 33 H 4.123062 4.471049 3.658249 5.449168 5.722678 34 H 2.942120 4.210398 4.678845 4.230092 5.210264 35 H 4.552826 3.775100 4.070738 5.569233 4.934521 36 H 3.383054 2.957970 5.335182 4.158146 3.802928 37 H 4.575426 4.589119 4.290366 5.533041 5.540163 38 H 3.962982 2.852511 4.917315 5.013081 4.166519 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153605 3.872172 8.655850 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334842 4.694022 7.093352 3.997020 5.205286 43 H 7.566877 8.281940 2.213607 8.913887 9.544528 44 H 5.408032 4.673715 8.124518 5.877119 5.189395 45 H 9.248793 9.498300 2.735454 10.613620 10.840185 46 H 7.329455 6.550632 2.673133 8.580898 7.912121 47 H 11.257258 11.134363 4.655281 12.619154 12.511500 48 H 9.760930 8.771218 4.633783 10.983274 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836462 0.000000 23 C 4.756802 8.825569 0.000000 24 C 7.932622 2.536753 9.768170 0.000000 25 C 2.091380 7.701591 5.218111 8.161524 0.000000 26 C 9.016690 3.022855 11.071968 1.401331 9.327182 27 C 8.097635 3.766669 9.713779 1.400830 7.978322 28 C 10.092637 4.404632 12.174692 2.421930 10.200899 29 C 9.278183 4.948044 10.948603 2.421955 8.979409 30 C 10.209906 5.203193 12.118233 2.791768 10.042089 31 C 11.472077 6.616979 13.395279 4.229744 11.160808 32 H 4.769917 4.230655 4.837872 5.697190 5.924884 33 H 3.245934 3.816547 6.102169 4.690322 3.888580 34 H 2.642890 4.443030 5.188471 5.969742 4.134629 35 H 6.321164 4.869405 5.695661 4.862490 6.510624 36 H 5.984898 5.798553 4.303507 6.374885 6.461486 37 H 6.875301 4.678236 5.931029 5.331038 7.535736 38 H 3.771044 5.621926 5.057836 5.622005 3.251374 39 H 4.681293 7.217056 3.372359 7.354223 4.239343 40 H 4.580733 8.523515 2.163012 9.986178 5.828796 41 H 5.642725 9.388623 2.141469 9.781381 5.301381 42 H 1.081183 6.860285 4.882281 8.271617 3.152297 43 H 7.556087 1.079913 9.796082 2.941715 8.487512 44 H 3.135697 8.551176 5.751582 8.773838 1.080495 45 H 9.161782 2.727317 11.317066 2.161938 9.694220 46 H 7.451956 4.030733 8.802825 2.146602 7.216254 47 H 10.967334 5.068594 13.169411 3.406316 11.137897 48 H 9.607056 5.890270 11.100381 3.406658 9.083151 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805634 6.152149 8.075709 7.531155 8.391604 33 H 5.791012 4.968417 6.890030 6.212613 7.070227 34 H 7.000879 6.436803 8.233015 7.757979 8.565544 35 H 6.182755 4.661329 7.123062 5.844602 6.977078 36 H 7.650646 6.348546 8.708088 7.583951 8.677968 37 H 6.461593 5.534728 7.555157 6.775414 7.690805 38 H 6.961085 5.265353 7.823516 6.355091 7.558970 39 H 8.745044 6.945281 9.631417 8.024838 9.310725 40 H 11.157117 10.229976 12.392806 11.561914 12.577249 41 H 11.162616 9.422462 12.094657 10.502274 11.793804 42 H 9.285909 8.598083 10.441522 9.833357 10.689165 43 H 2.916442 4.304133 4.247119 5.302364 5.277104 44 H 9.946192 8.446630 10.719071 9.338718 10.440301 45 H 1.084520 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800834 0.000000 33 H 8.395757 3.329849 0.000000 34 H 9.944175 2.562708 1.782589 0.000000 35 H 8.225668 3.061660 4.268064 4.699097 0.000000 36 H 9.962474 2.502750 4.747439 4.522417 1.777525 37 H 9.003412 2.488262 4.908818 4.831631 1.774765 38 H 8.739319 4.038688 2.567067 3.506803 3.449898 39 H 10.467709 4.299858 4.513672 4.670844 3.444436 40 H 13.942291 4.520554 6.127526 4.696460 6.455557 41 H 12.944065 5.784564 6.577344 6.217753 5.485604 42 H 11.998059 4.678510 3.636792 2.534849 6.707009 43 H 6.619215 5.166829 4.631554 5.204874 5.931999 44 H 11.470872 6.865009 4.778156 5.186414 7.124646 45 H 4.587411 6.826068 5.996233 7.005329 6.638193 46 H 4.600930 5.591847 4.464279 5.936614 3.820926 47 H 2.674191 8.951247 7.785100 9.073345 8.137793 48 H 2.673171 8.067484 6.697944 8.297717 6.073058 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962846 4.800756 0.000000 39 H 3.093367 4.631351 2.391062 0.000000 40 H 4.977897 6.202313 5.988735 4.955757 0.000000 41 H 4.459618 6.229427 4.725965 2.502005 4.297544 42 H 6.205835 6.991668 4.582248 5.346708 4.211641 43 H 6.842894 5.655452 6.600213 8.272014 9.364256 44 H 7.148114 8.296823 3.768507 4.600395 6.604073 45 H 7.950530 6.661243 7.481551 9.248923 11.196142 46 H 5.532211 4.945268 4.343642 5.923228 9.467826 47 H 9.688463 8.460706 8.857954 10.691088 13.300755 48 H 7.839308 7.199155 6.447270 8.003393 11.901963 41 42 43 44 45 41 H 0.000000 42 H 6.128435 0.000000 43 H 10.430955 7.511375 0.000000 44 H 5.504412 4.168697 9.340404 0.000000 45 H 11.600743 9.309203 2.267621 10.392534 0.000000 46 H 8.400491 8.019771 4.773690 7.652977 4.295278 47 H 13.147833 11.269430 4.703309 11.666552 2.461432 48 H 10.446690 10.252791 6.322207 9.327907 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7560083359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000003116 -0.000002046 2 9 0.000000499 -0.000002440 -0.000000243 3 9 -0.000000359 0.000001264 0.000000483 4 8 -0.000000237 0.000001435 0.000000603 5 7 -0.000000095 -0.000001240 0.000003113 6 7 0.000000177 -0.000000093 -0.000001491 7 7 -0.000000207 0.000000265 0.000003971 8 7 -0.000000101 -0.000001378 0.000005154 9 7 -0.000000521 0.000002717 -0.000000933 10 6 -0.000000102 0.000000021 0.000000293 11 6 0.000000179 -0.000000352 -0.000001576 12 6 0.000000224 -0.000001413 0.000001448 13 6 -0.000000187 0.000000312 0.000000243 14 6 -0.000000035 0.000000981 -0.000002763 15 6 0.000000255 -0.000001193 -0.000001583 16 6 0.000000212 -0.000000840 0.000000076 17 6 -0.000000306 0.000001904 0.000000697 18 6 0.000000403 -0.000001102 -0.000001555 19 6 0.000000108 -0.000000608 0.000000118 20 6 -0.000000503 0.000002253 0.000000617 21 6 0.000000264 -0.000001916 0.000003853 22 6 0.000000676 -0.000002813 -0.000001952 23 6 -0.000000139 0.000000976 0.000000555 24 6 0.000000149 -0.000000309 -0.000001515 25 6 -0.000000390 0.000000173 0.000005262 26 6 0.000000294 -0.000001092 -0.000001954 27 6 -0.000000182 0.000001297 -0.000000982 28 6 0.000000080 -0.000000392 -0.000001624 29 6 -0.000000426 0.000002079 -0.000000866 30 6 -0.000000154 0.000001294 -0.000001281 31 6 -0.000000228 0.000002151 -0.000001122 32 1 0.000000377 -0.000001430 -0.000001898 33 1 0.000000198 -0.000001434 0.000001619 34 1 0.000000423 -0.000002588 0.000000974 35 1 -0.000000237 0.000002003 -0.000002397 36 1 -0.000000117 0.000001490 -0.000002731 37 1 0.000000111 0.000000653 -0.000004042 38 1 -0.000000434 0.000001567 0.000001857 39 1 -0.000000611 0.000002935 0.000000794 40 1 0.000000316 -0.000001611 -0.000000017 41 1 -0.000000723 0.000003497 0.000000877 42 1 0.000000358 -0.000003156 0.000003365 43 1 0.000000809 -0.000003762 -0.000002042 44 1 -0.000000585 0.000001041 0.000006176 45 1 0.000000619 -0.000002354 -0.000002317 46 1 -0.000000286 0.000001939 -0.000000718 47 1 0.000000336 -0.000000974 -0.000002028 48 1 -0.000000611 0.000003362 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000044 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= 1.32D-11 DEPred=-2.18D-11 R=-6.06D-01 Trust test=-6.06D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00268 0.00336 0.00465 0.00581 Eigenvalues --- 0.00902 0.00985 0.01324 0.01503 0.01512 Eigenvalues --- 0.01619 0.01842 0.01948 0.02092 0.02112 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02218 0.02239 0.02268 Eigenvalues --- 0.02274 0.02283 0.02293 0.02317 0.02488 Eigenvalues --- 0.02511 0.02673 0.02827 0.02901 0.04073 Eigenvalues --- 0.04887 0.05162 0.05369 0.05638 0.05706 Eigenvalues --- 0.05730 0.05840 0.06704 0.07100 0.07214 Eigenvalues --- 0.07877 0.08457 0.08763 0.09249 0.12398 Eigenvalues --- 0.14236 0.15033 0.15277 0.15968 0.15990 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16033 0.16046 0.16102 0.16287 0.17310 Eigenvalues --- 0.17737 0.20038 0.20512 0.20940 0.22067 Eigenvalues --- 0.22467 0.22758 0.23141 0.23771 0.24116 Eigenvalues --- 0.24270 0.24595 0.24914 0.24997 0.25107 Eigenvalues --- 0.25443 0.25974 0.26240 0.26984 0.27867 Eigenvalues --- 0.28489 0.29045 0.29897 0.31171 0.31663 Eigenvalues --- 0.32571 0.33814 0.34129 0.34162 0.34564 Eigenvalues --- 0.34573 0.34639 0.34927 0.35048 0.35229 Eigenvalues --- 0.35469 0.35487 0.35544 0.35621 0.35673 Eigenvalues --- 0.35709 0.35782 0.35929 0.36211 0.36478 Eigenvalues --- 0.37433 0.40163 0.41028 0.42149 0.42617 Eigenvalues --- 0.43008 0.43509 0.44369 0.46054 0.46261 Eigenvalues --- 0.46548 0.46857 0.47360 0.47562 0.47663 Eigenvalues --- 0.48120 0.49502 0.49783 0.50479 0.52307 Eigenvalues --- 0.52912 0.53341 0.55220 0.56561 0.60572 Eigenvalues --- 0.63486 0.66070 1.30224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.62176852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46695 0.53305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 -0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 -0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 -0.00000 0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 0.00000 -0.00000 2.00343 A46 2.07628 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 0.00000 -0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 -0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 0.00000 0.00000 -0.00000 0.00000 1.92127 A58 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 -0.00000 0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 -0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 0.00000 0.00000 2.00098 A67 2.12474 0.00000 0.00000 -0.00000 0.00000 2.12474 A68 2.15746 0.00000 -0.00000 0.00000 -0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07703 -0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 -0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 0.00000 2.07684 A74 2.10071 -0.00000 -0.00000 0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 -0.00000 0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A79 2.10319 0.00000 -0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A81 2.10039 -0.00000 -0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 0.00000 2.09180 A84 3.14165 0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 0.00000 0.00000 -0.00000 0.00000 3.14160 D1 0.00623 0.00000 -0.00000 0.00000 0.00000 0.00623 D2 -3.13810 0.00000 -0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 -0.00000 0.00000 -0.00616 D4 3.12654 0.00000 0.00000 -0.00000 0.00000 3.12654 D5 -2.89926 0.00000 0.00000 -0.00000 0.00000 -2.89926 D6 -0.82039 -0.00000 0.00000 -0.00000 0.00000 -0.82039 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-0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.980067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551671 2.612938 2 9 0 -3.555098 -0.922787 1.741031 3 9 0 -6.939263 -0.986341 -1.489671 4 8 0 -0.783664 0.305876 -1.222797 5 7 0 -2.202647 2.004555 0.783873 6 7 0 1.568928 -1.037424 0.238785 7 7 0 -1.993798 2.742325 -0.326071 8 7 0 -3.828323 3.466546 0.764690 9 7 0 8.696007 0.782100 -1.730423 10 6 0 -1.506523 -0.179916 -0.117331 11 6 0 -0.867716 -1.538443 0.290344 12 6 0 -1.386784 0.833843 1.046029 13 6 0 -2.976341 -0.397642 -0.489751 14 6 0 -0.783190 -2.491339 -0.904669 15 6 0 0.498400 -1.350277 0.899353 16 6 0 -3.934559 -0.763532 0.453694 17 6 0 -3.420679 -0.238486 -1.802995 18 6 0 2.668653 -0.933059 1.066941 19 6 0 -5.270124 -0.967424 0.153980 20 6 0 -4.752587 -0.434112 -2.157523 21 6 0 -3.305223 2.438832 1.412640 22 6 0 2.415549 -1.174340 2.389865 23 6 0 -5.652265 -0.795300 -1.167856 24 6 0 3.973391 -0.574189 0.479874 25 6 0 -2.992444 3.607957 -0.292994 26 6 0 5.157649 -0.666711 1.223313 27 6 0 4.033509 -0.131336 -0.847752 28 6 0 6.374792 -0.316735 0.660795 29 6 0 5.246242 0.219646 -1.421584 30 6 0 6.420263 0.128651 -0.665902 31 6 0 7.680861 0.490603 -1.255527 32 1 0 -1.519946 -1.970050 1.056760 33 1 0 -0.342288 1.143730 1.130138 34 1 0 -1.717399 0.407350 1.992947 35 1 0 -0.124244 -2.073211 -1.666314 36 1 0 -1.773028 -2.650728 -1.338315 37 1 0 -0.383663 -3.455808 -0.584225 38 1 0 -1.025750 1.241023 -1.342361 39 1 0 -2.695444 0.037607 -2.559359 40 1 0 -5.980281 -1.247133 0.921851 41 1 0 -5.094478 -0.311571 -3.178022 42 1 0 -3.673137 1.985872 2.322818 43 1 0 3.094752 -1.143906 3.228894 44 1 0 -3.114134 4.364717 -1.054554 45 1 0 5.135037 -1.025933 2.246363 46 1 0 3.116485 -0.064050 -1.421013 47 1 0 7.289148 -0.391520 1.238410 48 1 0 5.289816 0.564558 -2.448538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739884 4.679107 0.000000 4 O 4.531821 4.239663 6.295431 0.000000 5 N 4.975193 3.363719 6.045658 2.987599 0.000000 6 N 2.561260 5.340930 8.682136 3.078208 4.876017 7 N 5.885901 4.488164 6.301947 2.864407 1.349036 8 N 7.044500 4.504901 5.881181 4.817665 2.186460 9 N 9.345422 12.847071 15.736805 9.505190 11.251522 10 C 3.802662 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115373 6.351138 2.387084 3.818173 12 C 3.569633 2.875824 6.369683 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826883 14 C 3.953370 4.140478 6.364313 2.815247 5.007903 15 C 1.744671 4.161974 7.820404 2.981618 4.308584 16 C 5.224511 1.351514 3.585325 3.725909 3.281896 17 C 6.219250 3.611989 3.610803 2.754416 3.634105 18 C 2.535089 6.260159 9.942392 4.323927 5.695548 19 C 6.535725 2.337101 2.342641 4.862626 4.317272 20 C 7.373147 4.107494 2.352134 4.144111 4.593593 21 C 5.819589 3.386851 5.775938 4.225316 1.341499 22 C 1.715363 6.011064 10.129100 5.047507 5.832009 23 C 7.479768 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641347 11.096621 5.128661 6.699685 25 C 7.008964 4.998148 6.173895 4.080072 2.086701 26 C 4.698799 8.731871 12.401521 6.498351 7.842368 27 C 4.972760 8.056995 11.024737 4.851491 6.790720 28 C 6.074041 10.006844 13.503220 7.428260 8.886844 29 C 6.290229 9.421830 12.245227 6.033797 7.970940 30 C 6.756127 10.315361 13.431259 7.227592 8.942899 31 C 8.189863 11.714257 14.696402 8.466604 10.204653 32 H 2.789594 2.388898 6.068031 3.304289 4.042033 33 H 3.266897 3.868570 7.410849 2.536358 2.078908 34 H 3.216440 2.282513 6.429531 3.350099 2.061162 35 H 4.400095 4.970336 6.903403 2.508305 5.191469 36 H 4.818927 3.955241 5.429833 3.119886 5.134190 37 H 3.892173 4.677715 7.063568 3.836410 5.915738 38 H 5.159672 4.537288 6.320798 0.973346 2.547340 39 H 6.418628 4.489401 4.494742 2.348036 3.910106 40 H 6.953080 2.580265 2.608275 5.832339 4.986284 41 H 8.325531 5.190410 2.590189 4.773601 5.424365 42 H 5.676770 2.968620 5.834098 4.872661 2.128624 43 H 2.451554 6.817854 11.089235 6.079599 6.629734 44 H 7.964979 5.997287 6.592022 4.683331 3.127457 45 H 4.424566 8.705427 12.639155 6.988548 8.072444 46 H 4.904314 7.432764 10.098189 3.922664 6.118318 47 H 6.775134 10.868880 14.499790 8.468423 9.800100 48 H 7.116329 9.899354 12.364267 6.201332 8.286078 6 7 8 9 10 6 N 0.000000 7 N 5.224805 0.000000 8 N 7.049301 2.253827 0.000000 9 N 7.614703 10.958405 13.049548 0.000000 10 C 3.212559 2.969933 4.411961 10.373965 0.000000 11 C 2.488154 4.469117 5.834391 10.046553 1.555593 12 C 3.590197 2.427639 3.601582 10.458204 1.547724 13 C 4.647533 3.294173 4.151077 11.797236 1.531818 14 C 2.992293 5.402924 6.896085 10.062428 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514488 4.082355 4.242825 12.910870 2.561648 17 C 5.450078 3.619742 4.526196 12.159809 2.551252 18 C 1.380626 6.098146 7.852297 6.862653 4.404749 19 C 6.839937 4.972625 4.702324 14.200868 3.854669 20 C 6.787329 4.588560 4.960719 13.510229 3.842387 21 C 6.100791 2.198877 1.322750 12.516115 3.526184 22 C 2.315741 6.492990 7.947639 7.761996 4.759996 23 C 7.360903 5.158272 5.022433 14.445677 4.320819 24 C 2.460518 6.874311 8.790642 5.387768 5.526442 25 C 6.532111 1.322008 1.355502 12.110804 4.072689 26 C 3.739738 8.072504 9.901608 4.831520 6.815092 27 C 2.841781 6.697650 8.795063 4.832428 5.588187 28 C 4.877890 8.964656 10.882443 3.509046 7.920816 29 C 4.226072 7.744820 9.882807 3.508934 6.889162 30 C 5.070862 8.817211 10.872978 2.596000 7.951734 31 C 6.474841 9.976632 12.058144 1.158023 9.281870 32 H 3.328666 4.933886 5.913585 10.941134 2.140853 33 H 3.033923 2.720944 4.204934 9.487063 2.159551 34 H 3.995547 3.302476 3.914498 11.065394 2.200596 35 H 2.751198 5.336747 7.093581 9.271125 2.809735 36 H 4.032203 5.491666 6.787334 11.024461 2.768888 37 H 3.215360 6.409059 7.848837 10.085339 3.494320 38 H 3.797855 2.055206 4.152955 9.740317 1.936726 39 H 5.212502 3.577063 4.908191 11.445810 2.724766 40 H 7.582949 5.776255 5.184052 15.051437 4.715227 41 H 7.523458 5.203280 5.605560 13.909318 4.717900 42 H 6.400216 3.226300 2.155050 13.071861 3.916527 43 H 3.358605 7.323518 8.675110 7.725179 5.770462 44 H 7.265461 2.101903 2.150913 12.360072 4.910854 45 H 4.092387 8.463893 10.135065 5.635984 7.100219 46 H 2.469275 5.932085 8.091524 5.651794 4.804707 47 H 5.842718 9.921778 11.777404 3.488639 8.902058 48 H 4.861385 7.892945 10.093901 3.487858 7.223503 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060333 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842082 4.493775 17 C 3.548179 3.661087 1.395485 3.583111 4.888553 18 C 3.670899 4.423680 5.880129 4.269743 2.216338 19 C 4.441380 4.372716 2.449588 4.855475 5.829068 20 C 4.722692 4.816543 2.436770 4.643053 6.144650 21 C 4.797886 2.528004 3.431157 6.003096 5.393363 22 C 3.914127 4.505156 6.161812 4.777067 2.434757 23 C 5.056730 5.074418 2.789001 5.162723 6.512452 24 C 4.939840 5.570867 7.019267 5.312013 3.585224 25 C 5.598231 3.473735 4.010461 6.515855 6.179950 26 C 6.159169 6.716598 8.316777 6.568953 4.720255 27 C 5.224674 5.822161 7.024037 5.364089 4.127371 28 C 7.354164 7.855845 9.421995 7.643055 5.971356 29 C 6.588023 7.103758 8.298206 6.631040 5.513021 30 C 7.537124 8.023589 9.412979 7.668838 6.301246 31 C 8.921038 9.361472 10.721537 8.980826 7.721405 32 H 1.095026 2.807073 2.642963 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189099 2.641986 34 H 2.721567 1.089888 2.897712 4.203727 3.032320 35 H 2.160379 4.171543 3.510882 1.090479 2.737329 36 H 2.170091 4.239872 2.691546 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722554 38 H 3.227403 2.449602 2.686442 3.765758 3.750087 39 H 3.734345 3.917321 2.133453 3.576351 4.908111 40 H 5.159649 5.044412 3.426063 5.647475 6.479541 41 H 5.603596 5.735989 3.423553 5.339169 6.998870 42 H 4.941876 2.860904 3.751960 6.230079 5.527918 43 H 4.948928 5.362887 7.158450 5.825835 3.494337 44 H 6.457743 4.456822 4.797713 7.243015 7.037707 45 H 6.334171 6.887214 8.583445 6.863077 4.839218 46 H 4.580004 5.212671 6.172606 4.622317 3.727311 47 H 8.291483 8.764150 10.409940 8.611891 6.866471 48 H 7.059695 7.540656 8.549388 6.971617 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633794 6.767490 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401585 4.185890 6.868505 4.128879 4.805699 22 C 6.651421 7.246893 1.368359 8.006971 8.521083 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910260 7.745738 1.475051 9.257614 9.116917 25 C 4.533767 4.154349 7.383649 5.130470 4.786742 26 C 9.125236 9.106570 2.508086 10.486771 10.473630 27 C 8.098368 7.515909 2.484279 9.394685 8.888345 28 C 10.321107 10.100873 3.778925 11.674088 11.479341 29 C 9.421806 8.687397 3.763701 10.699790 10.047169 30 C 10.453316 9.913218 4.266679 11.770248 11.286018 31 C 11.807298 11.138917 5.704639 13.108798 12.500374 32 H 2.765815 3.845686 4.315068 3.985488 4.810478 33 H 4.123062 4.471049 3.658252 5.449168 5.722678 34 H 2.942119 4.210397 4.678849 4.230090 5.210262 35 H 4.552823 3.775099 4.070738 5.569230 4.934520 36 H 3.383050 2.957971 5.335182 4.158142 3.802928 37 H 4.575422 4.589120 4.290367 5.533038 5.540163 38 H 3.962982 2.852510 4.917315 5.013082 4.166519 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153605 3.872172 8.655850 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334845 4.694022 7.093355 3.997022 5.205285 43 H 7.566878 8.281940 2.213608 8.913888 9.544529 44 H 5.408036 4.673715 8.124518 5.877123 5.189396 45 H 9.248789 9.498297 2.735455 10.613617 10.840184 46 H 7.329463 6.550638 2.673134 8.580904 7.912124 47 H 11.257255 11.134359 4.655281 12.619151 12.511497 48 H 9.760937 8.771222 4.633783 10.983279 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836463 0.000000 23 C 4.756803 8.825569 0.000000 24 C 7.932627 2.536753 9.768170 0.000000 25 C 2.091380 7.701591 5.218113 8.161527 0.000000 26 C 9.016676 3.022853 11.071967 1.401331 9.327164 27 C 8.097662 3.766673 9.713781 1.400830 7.978352 28 C 10.092627 4.404631 12.174691 2.421930 10.200884 29 C 9.278209 4.948046 10.948605 2.421955 8.979439 30 C 10.209914 5.203194 12.118233 2.791768 10.042096 31 C 11.472086 6.616981 13.395279 4.229744 11.160816 32 H 4.769917 4.230655 4.837873 5.697189 5.924884 33 H 3.245934 3.816546 6.102169 4.690327 3.888580 34 H 2.642889 4.443034 5.188469 5.969748 4.134628 35 H 6.321165 4.869406 5.695659 4.862490 6.510626 36 H 5.984898 5.798554 4.303504 6.374884 6.461487 37 H 6.875301 4.678237 5.931028 5.331037 7.535737 38 H 3.771045 5.621925 5.057836 5.622005 3.251374 39 H 4.681291 7.217056 3.372359 7.354223 4.239342 40 H 4.580737 8.523516 2.163012 9.986179 5.828800 41 H 5.642724 9.388623 2.141469 9.781381 5.301380 42 H 1.081183 6.860287 4.882281 8.271623 3.152297 43 H 7.556089 1.079913 9.796083 2.941716 8.487512 44 H 3.135697 8.551174 5.751585 8.773840 1.080495 45 H 9.161751 2.727312 11.317065 2.161938 9.694185 46 H 7.452003 4.030738 8.802829 2.146602 7.216307 47 H 10.967313 5.068592 13.169409 3.406316 11.137870 48 H 9.607096 5.890274 11.100383 3.406658 9.083198 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805637 6.152146 8.075712 7.531152 8.391604 33 H 5.791000 4.968445 6.890022 6.212638 7.070236 34 H 7.000873 6.436824 8.233012 7.757999 8.565552 35 H 6.182765 4.661313 7.123070 5.844588 6.977076 36 H 7.650656 6.348532 8.708096 7.583939 8.677966 37 H 6.461609 5.534707 7.555169 6.775395 7.690801 38 H 6.961074 5.265369 7.823508 6.355106 7.558973 39 H 8.745041 6.945283 9.631414 8.024840 9.310724 40 H 11.157116 10.229980 12.392805 11.561918 12.577250 41 H 11.162615 9.422462 12.094656 10.502274 11.793803 42 H 9.285897 8.598110 10.441513 9.833383 10.689174 43 H 2.916439 4.304139 4.247118 5.302370 5.277107 44 H 9.946172 8.446660 10.719055 9.338748 10.440308 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395766 3.329847 0.000000 34 H 9.944185 2.562706 1.782589 0.000000 35 H 8.225665 3.061660 4.268067 4.699097 0.000000 36 H 9.962471 2.502751 4.747440 4.522415 1.777525 37 H 9.003409 2.488262 4.908819 4.831631 1.774765 38 H 8.739322 4.038688 2.567068 3.506803 3.449899 39 H 10.467707 4.299861 4.513672 4.670842 3.444438 40 H 13.942292 4.520553 6.127526 4.696458 6.455553 41 H 12.944063 5.784567 6.577344 6.217751 5.485604 42 H 11.998069 4.678510 3.636791 2.534849 6.707009 43 H 6.619219 5.166828 4.631555 5.204878 5.931999 44 H 11.470880 6.865010 4.778156 5.186414 7.124648 45 H 4.587411 6.826075 5.996206 7.005312 6.638213 46 H 4.600930 5.591841 4.464326 5.936647 3.820894 47 H 2.674192 8.951250 7.785084 9.073335 8.137807 48 H 2.673171 8.067479 6.697981 8.297744 6.073035 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962848 4.800757 0.000000 39 H 3.093371 4.631354 2.391061 0.000000 40 H 4.977892 6.202309 5.988735 4.955757 0.000000 41 H 4.459619 6.229429 4.725965 2.502005 4.297544 42 H 6.205834 6.991668 4.582248 5.346707 4.211644 43 H 6.842893 5.655452 6.600212 8.272014 9.364257 44 H 7.148115 8.296825 3.768507 4.600393 6.604077 45 H 7.950549 6.661274 7.481533 9.248920 11.196140 46 H 5.532186 4.945228 4.343675 5.923233 9.467832 47 H 9.688476 8.460727 8.857940 10.691084 13.300753 48 H 7.839287 7.199124 6.447295 8.003396 11.901967 41 42 43 44 45 41 H 0.000000 42 H 6.128433 0.000000 43 H 10.430956 7.511379 0.000000 44 H 5.504412 4.168697 9.340403 0.000000 45 H 11.600743 9.309176 2.267609 10.392497 0.000000 46 H 8.400492 8.019814 4.773698 7.653031 4.295278 47 H 13.147831 11.269411 4.703304 11.666523 2.461431 48 H 10.446689 10.252829 6.322214 9.327957 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557457018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000734 -0.000003113 -0.000002022 2 9 0.000000469 -0.000002424 -0.000000228 3 9 -0.000000305 0.000001267 0.000000507 4 8 -0.000000300 0.000001458 0.000000662 5 7 0.000000051 -0.000001030 0.000002971 6 7 0.000000203 -0.000000135 -0.000001574 7 7 -0.000000404 0.000000180 0.000004150 8 7 -0.000000289 -0.000001180 0.000005241 9 7 -0.000000402 0.000002764 -0.000000987 10 6 -0.000000096 0.000000034 0.000000252 11 6 0.000000199 -0.000000451 -0.000001588 12 6 0.000000134 -0.000001338 0.000001484 13 6 -0.000000124 0.000000314 0.000000267 14 6 -0.000000033 0.000001022 -0.000002750 15 6 0.000000178 -0.000001168 -0.000001549 16 6 0.000000225 -0.000000850 0.000000048 17 6 -0.000000339 0.000001912 0.000000705 18 6 0.000000394 -0.000001134 -0.000001559 19 6 0.000000139 -0.000000614 0.000000211 20 6 -0.000000465 0.000002261 0.000000648 21 6 0.000000333 -0.000002203 0.000003887 22 6 0.000000625 -0.000002775 -0.000001952 23 6 -0.000000226 0.000000988 0.000000416 24 6 0.000000106 -0.000000315 -0.000001509 25 6 -0.000000122 0.000000090 0.000005057 26 6 0.000000381 -0.000001139 -0.000001920 27 6 -0.000000143 0.000001361 -0.000001021 28 6 0.000000204 -0.000000315 -0.000001950 29 6 -0.000000204 0.000002140 -0.000000754 30 6 -0.000000071 0.000001299 -0.000001264 31 6 -0.000000652 0.000002012 -0.000000916 32 1 0.000000400 -0.000001423 -0.000001945 33 1 0.000000165 -0.000001456 0.000001589 34 1 0.000000453 -0.000002586 0.000000992 35 1 -0.000000230 0.000002006 -0.000002410 36 1 -0.000000110 0.000001486 -0.000002728 37 1 0.000000121 0.000000653 -0.000004034 38 1 -0.000000406 0.000001511 0.000001858 39 1 -0.000000617 0.000002908 0.000000779 40 1 0.000000288 -0.000001605 -0.000000028 41 1 -0.000000719 0.000003481 0.000000902 42 1 0.000000362 -0.000003133 0.000003408 43 1 0.000000825 -0.000003751 -0.000002022 44 1 -0.000000613 0.000001069 0.000006168 45 1 0.000000595 -0.000002428 -0.000002328 46 1 -0.000000348 0.000001985 -0.000000695 47 1 0.000000279 -0.000001030 -0.000002068 48 1 -0.000000643 0.000003396 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000060 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= -1.18D-11 DEPred=-1.98D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00251 0.00368 0.00507 0.00577 Eigenvalues --- 0.00948 0.00980 0.01283 0.01490 0.01512 Eigenvalues --- 0.01634 0.01841 0.01954 0.02092 0.02112 Eigenvalues --- 0.02149 0.02157 0.02187 0.02193 0.02198 Eigenvalues --- 0.02205 0.02212 0.02218 0.02239 0.02267 Eigenvalues --- 0.02273 0.02284 0.02291 0.02318 0.02479 Eigenvalues --- 0.02507 0.02734 0.02832 0.02900 0.04073 Eigenvalues --- 0.04880 0.05157 0.05366 0.05637 0.05701 Eigenvalues --- 0.05728 0.05872 0.06667 0.06966 0.07055 Eigenvalues --- 0.07874 0.08435 0.08727 0.09239 0.12346 Eigenvalues --- 0.14006 0.14952 0.15363 0.15964 0.15990 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16016 Eigenvalues --- 0.16030 0.16045 0.16107 0.16282 0.17322 Eigenvalues --- 0.17687 0.19929 0.20568 0.20800 0.22064 Eigenvalues --- 0.22445 0.22762 0.23124 0.23775 0.24091 Eigenvalues --- 0.24255 0.24547 0.24914 0.24997 0.25120 Eigenvalues --- 0.25429 0.25969 0.26220 0.26931 0.27866 Eigenvalues --- 0.28372 0.29015 0.29860 0.31207 0.31605 Eigenvalues --- 0.32560 0.33799 0.34114 0.34141 0.34558 Eigenvalues --- 0.34573 0.34626 0.34924 0.35046 0.35150 Eigenvalues --- 0.35468 0.35488 0.35529 0.35618 0.35672 Eigenvalues --- 0.35707 0.35775 0.35928 0.36208 0.36454 Eigenvalues --- 0.37353 0.40067 0.40896 0.42189 0.42521 Eigenvalues --- 0.42938 0.43450 0.44384 0.46046 0.46199 Eigenvalues --- 0.46499 0.46861 0.47346 0.47537 0.47689 Eigenvalues --- 0.48127 0.49283 0.49753 0.50213 0.52288 Eigenvalues --- 0.52909 0.53247 0.55230 0.56558 0.60536 Eigenvalues --- 0.63484 0.66036 1.30207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.83292513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41312 0.58688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 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3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02124 0.00000 0.00000 -0.00000 0.00000 0.02124 D103 0.00809 -0.00000 0.00000 -0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 -0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 -0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 -0.00000 0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 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 0.000013 0.000004 NO Predicted change in Energy=-1.588716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551666 2.612942 2 9 0 -3.555099 -0.922787 1.741032 3 9 0 -6.939260 -0.986346 -1.489674 4 8 0 -0.783662 0.305878 -1.222792 5 7 0 -2.202651 2.004558 0.783872 6 7 0 1.568929 -1.037419 0.238789 7 7 0 -1.993796 2.742330 -0.326070 8 7 0 -3.828337 3.466537 0.764673 9 7 0 8.696008 0.782092 -1.730429 10 6 0 -1.506522 -0.179913 -0.117327 11 6 0 -0.867715 -1.538439 0.290350 12 6 0 -1.386786 0.833847 1.046032 13 6 0 -2.976340 -0.397641 -0.489749 14 6 0 -0.783190 -2.491338 -0.904660 15 6 0 0.498402 -1.350272 0.899358 16 6 0 -3.934559 -0.763533 0.453695 17 6 0 -3.420676 -0.238486 -1.802994 18 6 0 2.668655 -0.933056 1.066943 19 6 0 -5.270123 -0.967426 0.153979 20 6 0 -4.752584 -0.434114 -2.157524 21 6 0 -3.305237 2.438827 1.412627 22 6 0 2.415553 -1.174338 2.389868 23 6 0 -5.652262 -0.795304 -1.167857 24 6 0 3.973392 -0.574188 0.479875 25 6 0 -2.992448 3.607955 -0.293003 26 6 0 5.157654 -0.666732 1.223305 27 6 0 4.033507 -0.131315 -0.847746 28 6 0 6.374797 -0.316758 0.660786 29 6 0 5.246240 0.219666 -1.421578 30 6 0 6.420264 0.128648 -0.665905 31 6 0 7.680862 0.490598 -1.255532 32 1 0 -1.519944 -1.970044 1.056769 33 1 0 -0.342291 1.143736 1.130142 34 1 0 -1.717403 0.407356 1.992949 35 1 0 -0.124245 -2.073212 -1.666307 36 1 0 -1.773028 -2.650727 -1.338305 37 1 0 -0.383663 -3.455807 -0.584214 38 1 0 -1.025748 1.241025 -1.342358 39 1 0 -2.695441 0.037609 -2.559357 40 1 0 -5.980280 -1.247137 0.921849 41 1 0 -5.094473 -0.311573 -3.178023 42 1 0 -3.673157 1.985864 2.322801 43 1 0 3.094757 -1.143905 3.228895 44 1 0 -3.114136 4.364714 -1.054564 45 1 0 5.135045 -1.025972 2.246349 46 1 0 3.116481 -0.064012 -1.421000 47 1 0 7.289156 -0.391560 1.238394 48 1 0 5.289811 0.564593 -2.448528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531821 4.239662 6.295431 0.000000 5 N 4.975198 3.363721 6.045658 2.987598 0.000000 6 N 2.561260 5.340930 8.682135 3.078205 4.876018 7 N 5.885903 4.488169 6.301953 2.864408 1.349036 8 N 7.044507 4.504898 5.881163 4.817658 2.186460 9 N 9.345422 12.847073 15.736802 9.505189 11.251529 10 C 3.802664 2.863918 5.661122 1.407328 2.463466 11 C 2.834566 3.115371 6.351138 2.387084 3.818173 12 C 3.569637 2.875825 6.369683 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826882 14 C 3.953369 4.140473 6.364310 2.815248 5.007902 15 C 1.744671 4.161974 7.820405 2.981617 4.308585 16 C 5.224515 1.351514 3.585325 3.725909 3.281897 17 C 6.219252 3.611988 3.610803 2.754417 3.634103 18 C 2.535089 6.260161 9.942392 4.323926 5.695553 19 C 6.535729 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593592 21 C 5.819597 3.386847 5.775923 4.225310 1.341499 22 C 1.715363 6.011069 10.129102 5.047507 5.832016 23 C 7.479772 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641349 11.096620 5.128660 6.699691 25 C 7.008968 4.998149 6.173892 4.080068 2.086701 26 C 4.698799 8.731876 12.401521 6.498353 7.842384 27 C 4.972759 8.056993 11.024734 4.851486 6.790714 28 C 6.074041 10.006849 13.503219 7.428262 8.886859 29 C 6.290229 9.421829 12.245223 6.033793 7.970936 30 C 6.756127 10.315363 13.431257 7.227591 8.942905 31 C 8.189862 11.714259 14.696399 8.466602 10.204659 32 H 2.789594 2.388895 6.068032 3.304289 4.042032 33 H 3.266900 3.868570 7.410849 2.536358 2.078908 34 H 3.216446 2.282514 6.429530 3.350099 2.061162 35 H 4.400094 4.970332 6.903398 2.508307 5.191470 36 H 4.818926 3.955234 5.429828 3.119889 5.134189 37 H 3.892171 4.677709 7.063564 3.836411 5.915738 38 H 5.159672 4.537289 6.320799 0.973346 2.547339 39 H 6.418629 4.489401 4.494742 2.348036 3.910103 40 H 6.953084 2.580265 2.608275 5.832339 4.986285 41 H 8.325533 5.190410 2.590189 4.773601 5.424363 42 H 5.676781 2.968610 5.834075 4.872655 2.128624 43 H 2.451554 6.817860 11.089239 6.079599 6.629743 44 H 7.964983 5.997289 6.592021 4.683328 3.127458 45 H 4.424566 8.705434 12.639156 6.988551 8.072467 46 H 4.904313 7.432759 10.098184 3.922654 6.118301 47 H 6.775134 10.868887 14.499791 8.468426 9.800121 48 H 7.116328 9.899350 12.364262 6.201325 8.286066 6 7 8 9 10 6 N 0.000000 7 N 5.224804 0.000000 8 N 7.049302 2.253827 0.000000 9 N 7.614703 10.958406 13.049559 0.000000 10 C 3.212559 2.969934 4.411955 10.373966 0.000000 11 C 2.488154 4.469118 5.834385 10.046552 1.555593 12 C 3.590199 2.427639 3.601581 10.458210 1.547724 13 C 4.647532 3.294177 4.151066 11.797235 1.531818 14 C 2.992293 5.402926 6.896076 10.062427 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514488 4.082360 4.242815 12.910870 2.561648 17 C 5.450076 3.619745 4.526179 12.159806 2.551252 18 C 1.380626 6.098147 7.852305 6.862653 4.404751 19 C 6.839936 4.972631 4.702311 14.200867 3.854669 20 C 6.787328 4.588565 4.960699 13.510226 3.842387 21 C 6.100793 2.198877 1.322750 12.516127 3.526178 22 C 2.315741 6.492994 7.947651 7.761996 4.759998 23 C 7.360902 5.158278 5.022416 14.445675 4.320819 24 C 2.460518 6.874313 8.790651 5.387767 5.526443 25 C 6.532110 1.322008 1.355502 12.110809 4.072687 26 C 3.739736 8.072515 9.901631 4.831520 6.815096 27 C 2.841783 6.697639 8.795057 4.832427 5.588184 28 C 4.877889 8.964667 10.882466 3.509046 7.920819 29 C 4.226073 7.744810 9.882804 3.508934 6.889160 30 C 5.070861 8.817212 10.872988 2.595999 7.951735 31 C 6.474840 9.976633 12.058155 1.158023 9.281871 32 H 3.328666 4.933887 5.913579 10.941133 2.140853 33 H 3.033926 2.720942 4.204937 9.487070 2.159551 34 H 3.995551 3.302476 3.914499 11.065401 2.200596 35 H 2.751199 5.336750 7.093574 9.271124 2.809735 36 H 4.032204 5.491669 6.787322 11.024460 2.768887 37 H 3.215361 6.409061 7.848829 10.085337 3.494321 38 H 3.797852 2.055207 4.152949 9.740316 1.936726 39 H 5.212500 3.577065 4.908174 11.445807 2.724766 40 H 7.582948 5.776262 5.184041 15.051438 4.715226 41 H 7.523456 5.203283 5.605539 13.909314 4.717900 42 H 6.400219 3.226300 2.155050 13.071877 3.916519 43 H 3.358605 7.323522 8.675126 7.725178 5.770465 44 H 7.265459 2.101903 2.150913 12.360076 4.910852 45 H 4.092384 8.463912 10.135098 5.635984 7.100225 46 H 2.469279 5.932062 8.091504 5.651793 4.804701 47 H 5.842717 9.921795 11.777435 3.488639 8.902063 48 H 4.861386 7.892927 10.093887 3.487858 7.223498 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842078 4.493775 17 C 3.548180 3.661086 1.395485 3.583110 4.888553 18 C 3.670899 4.423685 5.880130 4.269742 2.216338 19 C 4.441379 4.372716 2.449588 4.855470 5.829069 20 C 4.722693 4.816543 2.436770 4.643052 6.144650 21 C 4.797881 2.528004 3.431146 6.003088 5.393365 22 C 3.914127 4.505163 6.161815 4.777065 2.434757 23 C 5.056729 5.074418 2.789001 5.162719 6.512452 24 C 4.939840 5.570872 7.019267 5.312012 3.585224 25 C 5.598228 3.473735 4.010457 6.515851 6.179949 26 C 6.159168 6.716611 8.316779 6.568945 4.720254 27 C 5.224676 5.822157 7.024034 5.364095 4.127372 28 C 7.354162 7.855857 9.421997 7.643048 5.971356 29 C 6.588025 7.103756 8.298204 6.631045 5.513022 30 C 7.537124 8.023594 9.412979 7.668838 6.301246 31 C 8.921037 9.361478 10.721536 8.980825 7.721404 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641988 34 H 2.721567 1.089888 2.897712 4.203726 3.032324 35 H 2.160379 4.171545 3.510879 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722554 38 H 3.227403 2.449601 2.686443 3.765760 3.750086 39 H 3.734346 3.917320 2.133453 3.576353 4.908111 40 H 5.159648 5.044413 3.426063 5.647470 6.479541 41 H 5.603597 5.735989 3.423553 5.339168 6.998870 42 H 4.941869 2.860904 3.751945 6.230068 5.527920 43 H 4.948928 5.362894 7.158453 5.825833 3.494337 44 H 6.457741 4.456822 4.797711 7.243013 7.037706 45 H 6.334167 6.887233 8.583449 6.863065 4.839216 46 H 4.580007 5.212659 6.172600 4.622331 3.727313 47 H 8.291481 8.764166 10.409943 8.611882 6.866470 48 H 7.059697 7.540649 8.549383 6.971627 6.150825 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767490 0.000000 19 C 1.383884 2.789543 7.991175 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401574 4.185875 6.868513 4.128867 4.805682 22 C 6.651424 7.246894 1.368359 8.006974 8.521085 23 C 2.362402 2.386089 8.616900 1.386689 1.385395 24 C 7.910261 7.745736 1.475051 9.257614 9.116916 25 C 4.533766 4.154342 7.383653 5.130469 4.786735 26 C 9.125240 9.106570 2.508085 10.486773 10.473630 27 C 8.098365 7.515905 2.484279 9.394683 8.888341 28 C 10.321110 10.100873 3.778925 11.674090 11.479340 29 C 9.421804 8.687393 3.763701 10.699787 10.047165 30 C 10.453317 9.913216 4.266678 11.770248 11.286016 31 C 11.807298 11.138915 5.704638 13.108797 12.500370 32 H 2.765815 3.845688 4.315068 3.985488 4.810480 33 H 4.123062 4.471049 3.658258 5.449168 5.722677 34 H 2.942119 4.210396 4.678856 4.230090 5.210261 35 H 4.552819 3.775098 4.070737 5.569225 4.934518 36 H 3.383044 2.957971 5.335182 4.158135 3.802927 37 H 4.575418 4.589120 4.290366 5.533033 5.540162 38 H 3.962983 2.852511 4.917314 5.013083 4.166520 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334828 4.694003 7.093367 3.997001 5.205263 43 H 7.566882 8.281942 2.213607 8.913893 9.544531 44 H 5.408036 4.673710 8.124521 5.877124 5.189391 45 H 9.248794 9.498298 2.735454 10.613621 10.840184 46 H 7.329459 6.550632 2.673134 8.580899 7.912118 47 H 11.257259 11.134360 4.655281 12.619155 12.511497 48 H 9.760933 8.771216 4.633783 10.983275 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836476 0.000000 23 C 4.756788 8.825572 0.000000 24 C 7.932637 2.536753 9.768170 0.000000 25 C 2.091380 7.701597 5.218109 8.161531 0.000000 26 C 9.016699 3.022854 11.071968 1.401331 9.327181 27 C 8.097659 3.766671 9.713778 1.400830 7.978341 28 C 10.092649 4.404632 12.174691 2.421930 10.200901 29 C 9.278208 4.948045 10.948602 2.421955 8.979430 30 C 10.209926 5.203194 12.118231 2.791768 10.042100 31 C 11.472098 6.616980 13.395276 4.229744 11.160821 32 H 4.769911 4.230655 4.837874 5.697189 5.924882 33 H 3.245937 3.816553 6.102169 4.690334 3.888580 34 H 2.642890 4.443042 5.188469 5.969755 4.134629 35 H 6.321159 4.869404 5.695655 4.862489 6.510623 36 H 5.984886 5.798552 4.303500 6.374884 6.461482 37 H 6.875294 4.678234 5.931024 5.331036 7.535734 38 H 3.771040 5.621925 5.057837 5.622004 3.251371 39 H 4.681277 7.217056 3.372359 7.354221 4.239333 40 H 4.580726 8.523520 2.163012 9.986180 5.828801 41 H 5.642707 9.388624 2.141469 9.781379 5.301372 42 H 1.081183 6.860304 4.882259 8.271636 3.152297 43 H 7.556105 1.079913 9.796086 2.941716 8.487521 44 H 3.135697 8.551180 5.751583 8.773842 1.080495 45 H 9.161783 2.727315 11.317067 2.161938 9.694211 46 H 7.451986 4.030736 8.802824 2.146602 7.216282 47 H 10.967342 5.068593 13.169410 3.406316 11.137894 48 H 9.607087 5.890272 11.100378 3.406658 9.083180 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805635 6.152148 8.075710 7.531153 8.391603 33 H 5.791016 4.968441 6.890037 6.212637 7.070243 34 H 7.000887 6.436822 8.233025 7.757999 8.565559 35 H 6.182758 4.661321 7.123063 5.844594 6.977075 36 H 7.650649 6.348538 8.708090 7.583944 8.677965 37 H 6.461599 5.534717 7.555159 6.775403 7.690800 38 H 6.961079 5.265361 7.823512 6.355099 7.558972 39 H 8.745040 6.945279 9.631413 8.024835 9.310721 40 H 11.157119 10.229978 12.392808 11.561916 12.577250 41 H 11.162613 9.422458 12.094653 10.502269 11.793799 42 H 9.285923 8.598109 10.441539 9.833385 10.689189 43 H 2.916441 4.304136 4.247119 5.302368 5.277106 44 H 9.946188 8.446648 10.719070 9.338737 10.440311 45 H 1.084520 3.404000 2.134006 3.875263 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395773 3.329846 0.000000 34 H 9.944191 2.562704 1.782589 0.000000 35 H 8.225664 3.061660 4.268070 4.699098 0.000000 36 H 9.962470 2.502751 4.747440 4.522414 1.777525 37 H 9.003407 2.488262 4.908820 4.831630 1.774765 38 H 8.739321 4.038688 2.567067 3.506803 3.449902 39 H 10.467704 4.299864 4.513672 4.670842 3.444439 40 H 13.942292 4.520552 6.127526 4.696458 6.455548 41 H 12.944058 5.784570 6.577343 6.217750 5.485602 42 H 11.998084 4.678501 3.636796 2.534850 6.707001 43 H 6.619217 5.166828 4.631562 5.204888 5.931997 44 H 11.470883 6.865008 4.778155 5.186414 7.124646 45 H 4.587411 6.826071 5.996228 7.005332 6.638201 46 H 4.600929 5.591845 4.464312 5.936638 3.820911 47 H 2.674191 8.951248 7.785103 9.073352 8.137797 48 H 2.673171 8.067481 6.697974 8.297740 6.073046 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800759 0.000000 39 H 3.093375 4.631356 2.391061 0.000000 40 H 4.977884 6.202303 5.988737 4.955757 0.000000 41 H 4.459619 6.229428 4.725966 2.502005 4.297544 42 H 6.205818 6.991658 4.582243 5.346690 4.211625 43 H 6.842892 5.655449 6.600213 8.272015 9.364263 44 H 7.148112 8.296822 3.768504 4.600386 6.604080 45 H 7.950537 6.661255 7.481541 9.248920 11.196145 46 H 5.532199 4.945249 4.343658 5.923227 9.467828 47 H 9.688467 8.460713 8.857948 10.691084 13.300757 48 H 7.839297 7.199138 6.447283 8.003390 11.901964 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.430957 7.511399 0.000000 44 H 5.504405 4.168697 9.340410 0.000000 45 H 11.600742 9.309211 2.267615 10.392522 0.000000 46 H 8.400487 8.019801 4.773695 7.653004 4.295278 47 H 13.147829 11.269444 4.703307 11.666545 2.461432 48 H 10.446683 10.252823 6.322211 9.327935 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617519 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558980776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 719. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000754 -0.000003232 -0.000001935 2 9 0.000000454 -0.000002420 -0.000000168 3 9 -0.000000263 0.000001281 0.000000503 4 8 -0.000000330 0.000001395 0.000000681 5 7 -0.000000018 -0.000001190 0.000003137 6 7 0.000000100 -0.000000267 -0.000001548 7 7 -0.000000177 0.000000217 0.000003827 8 7 0.000000052 -0.000001288 0.000005288 9 7 -0.000000466 0.000002757 -0.000000947 10 6 0.000000007 -0.000000028 0.000000220 11 6 0.000000132 -0.000000405 -0.000001589 12 6 0.000000220 -0.000001428 0.000001422 13 6 -0.000000107 0.000000363 0.000000351 14 6 -0.000000019 0.000001014 -0.000002767 15 6 0.000000351 -0.000001014 -0.000001707 16 6 0.000000179 -0.000000881 0.000000038 17 6 -0.000000408 0.000001941 0.000000612 18 6 0.000000307 -0.000001126 -0.000001626 19 6 0.000000101 -0.000000611 0.000000131 20 6 -0.000000449 0.000002271 0.000000671 21 6 0.000000044 -0.000001888 0.000003803 22 6 0.000000623 -0.000002737 -0.000001862 23 6 -0.000000237 0.000000967 0.000000486 24 6 0.000000187 -0.000000313 -0.000001529 25 6 -0.000000513 0.000000128 0.000005306 26 6 0.000000296 -0.000001123 -0.000001894 27 6 -0.000000218 0.000001301 -0.000000987 28 6 0.000000156 -0.000000352 -0.000001695 29 6 -0.000000386 0.000002092 -0.000000861 30 6 -0.000000135 0.000001292 -0.000001241 31 6 -0.000000277 0.000002100 -0.000001108 32 1 0.000000400 -0.000001430 -0.000001961 33 1 0.000000168 -0.000001416 0.000001590 34 1 0.000000416 -0.000002600 0.000001009 35 1 -0.000000229 0.000002016 -0.000002396 36 1 -0.000000105 0.000001478 -0.000002719 37 1 0.000000131 0.000000669 -0.000004035 38 1 -0.000000404 0.000001562 0.000001863 39 1 -0.000000592 0.000002907 0.000000775 40 1 0.000000314 -0.000001603 -0.000000036 41 1 -0.000000724 0.000003485 0.000000907 42 1 0.000000398 -0.000003146 0.000003368 43 1 0.000000830 -0.000003727 -0.000002018 44 1 -0.000000554 0.000001014 0.000006179 45 1 0.000000593 -0.000002354 -0.000002347 46 1 -0.000000325 0.000001934 -0.000000691 47 1 0.000000328 -0.000000964 -0.000002060 48 1 -0.000000605 0.000003361 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -3.46D-11 DEPred=-1.59D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00261 0.00353 0.00473 0.00569 Eigenvalues --- 0.00904 0.00982 0.01323 0.01500 0.01511 Eigenvalues --- 0.01625 0.01841 0.01951 0.02092 0.02111 Eigenvalues --- 0.02149 0.02155 0.02186 0.02194 0.02199 Eigenvalues --- 0.02204 0.02212 0.02218 0.02239 0.02266 Eigenvalues --- 0.02274 0.02283 0.02293 0.02317 0.02486 Eigenvalues --- 0.02507 0.02724 0.02825 0.02905 0.04071 Eigenvalues --- 0.04880 0.05153 0.05364 0.05638 0.05691 Eigenvalues --- 0.05725 0.05845 0.06676 0.07069 0.07115 Eigenvalues --- 0.07890 0.08470 0.08715 0.09236 0.12364 Eigenvalues --- 0.13954 0.14849 0.15225 0.15970 0.15990 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16019 Eigenvalues --- 0.16030 0.16045 0.16104 0.16295 0.17314 Eigenvalues --- 0.17770 0.20032 0.20426 0.20536 0.22063 Eigenvalues --- 0.22440 0.22762 0.23117 0.23762 0.24106 Eigenvalues --- 0.24267 0.24621 0.24916 0.24998 0.25126 Eigenvalues --- 0.25494 0.25973 0.26237 0.27010 0.27882 Eigenvalues --- 0.28371 0.29037 0.29866 0.31138 0.31609 Eigenvalues --- 0.32514 0.33783 0.34135 0.34148 0.34560 Eigenvalues --- 0.34572 0.34626 0.34930 0.35045 0.35192 Eigenvalues --- 0.35467 0.35487 0.35536 0.35623 0.35669 Eigenvalues --- 0.35708 0.35778 0.35927 0.36208 0.36482 Eigenvalues --- 0.37430 0.40152 0.41072 0.42176 0.42569 Eigenvalues --- 0.42930 0.43427 0.44377 0.46043 0.46197 Eigenvalues --- 0.46516 0.46841 0.47353 0.47535 0.47658 Eigenvalues --- 0.48138 0.49377 0.49787 0.50429 0.52305 Eigenvalues --- 0.52914 0.53331 0.55234 0.56557 0.60532 Eigenvalues --- 0.63534 0.66095 1.30188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.95857655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61058 0.38942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 -0.00000 0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 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1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00343 0.00000 -0.00000 -0.00000 -0.00000 2.00343 A46 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 0.00000 -0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 -0.00000 0.00000 -0.00000 1.92512 A55 2.13961 -0.00000 0.00000 -0.00000 0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 -0.00000 0.00000 2.00098 A67 2.12474 -0.00000 -0.00000 0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 -0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A70 2.09983 -0.00000 0.00000 -0.00000 0.00000 2.09983 A71 2.07702 -0.00000 -0.00000 0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 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-2.94473 D43 1.25803 -0.00000 0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 -0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 0.00000 0.00000 -0.00000 0.00000 1.25955 D48 -3.04226 0.00000 0.00000 -0.00000 0.00000 -3.04226 D49 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D50 1.18266 -0.00000 0.00000 -0.00000 0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93614 0.00000 0.00000 -0.00000 0.00000 -0.93614 D53 2.20683 0.00000 0.00000 0.00000 0.00000 2.20683 D54 1.10636 -0.00000 -0.00000 -0.00000 -0.00000 1.10636 D55 -0.99474 -0.00000 -0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08718 -0.00000 -0.00000 -0.00000 -0.00000 -3.08718 D57 -1.06254 0.00000 -0.00000 -0.00000 -0.00000 -1.06254 D58 3.11956 0.00000 -0.00000 -0.00000 -0.00000 3.11956 D59 1.02711 0.00000 -0.00000 -0.00000 -0.00000 1.02711 D60 -3.12854 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 -0.00000 -0.00000 -0.00000 -0.00000 1.05355 D62 -1.03890 -0.00000 -0.00000 -0.00000 -0.00000 -1.03890 D63 1.86196 -0.00000 -0.00000 -0.00000 -0.00000 1.86196 D64 -1.28268 -0.00000 -0.00000 -0.00000 -0.00000 -1.28268 D65 -2.25685 -0.00000 -0.00000 -0.00000 -0.00000 -2.25685 D66 0.88169 -0.00000 -0.00000 -0.00000 -0.00000 0.88168 D67 -0.17293 -0.00000 -0.00000 -0.00000 -0.00000 -0.17293 D68 2.96561 -0.00000 -0.00000 -0.00000 -0.00000 2.96561 D69 0.00768 0.00000 -0.00000 0.00000 0.00000 0.00768 D70 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13523 0.00000 -0.00000 0.00000 -0.00000 -3.13523 D72 -0.00236 0.00000 -0.00000 0.00000 -0.00000 -0.00236 D73 3.14035 0.00000 -0.00000 -0.00000 -0.00000 3.14035 D74 0.00757 0.00000 0.00000 -0.00000 -0.00000 0.00757 D75 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D76 -3.13272 -0.00000 0.00000 0.00000 0.00000 -3.13272 D77 3.13599 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D79 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D81 0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00142 D82 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12656 0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95666 -0.00000 -0.00001 0.00000 -0.00001 -2.95667 D90 0.18501 -0.00000 -0.00001 0.00000 -0.00001 0.18501 D91 0.19318 -0.00000 -0.00001 0.00000 -0.00001 0.19317 D92 -2.94834 -0.00000 -0.00001 -0.00000 -0.00001 -2.94834 D93 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 0.00000 3.13854 D97 3.14006 0.00000 -0.00000 0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14040 0.00000 -0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02124 -0.00000 -0.00000 -0.00000 -0.00000 0.02124 D103 0.00809 0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 -0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 -0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 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=-4.414072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551666 2.612941 2 9 0 -3.555100 -0.922788 1.741031 3 9 0 -6.939260 -0.986346 -1.489676 4 8 0 -0.783662 0.305879 -1.222792 5 7 0 -2.202651 2.004557 0.783874 6 7 0 1.568929 -1.037420 0.238788 7 7 0 -1.993798 2.742329 -0.326068 8 7 0 -3.828334 3.466541 0.764681 9 7 0 8.696008 0.782091 -1.730429 10 6 0 -1.506523 -0.179913 -0.117328 11 6 0 -0.867715 -1.538439 0.290349 12 6 0 -1.386787 0.833846 1.046032 13 6 0 -2.976340 -0.397641 -0.489750 14 6 0 -0.783189 -2.491337 -0.904662 15 6 0 0.498402 -1.350273 0.899357 16 6 0 -3.934559 -0.763533 0.453693 17 6 0 -3.420676 -0.238486 -1.802995 18 6 0 2.668655 -0.933056 1.066942 19 6 0 -5.270124 -0.967427 0.153977 20 6 0 -4.752584 -0.434113 -2.157525 21 6 0 -3.305234 2.438829 1.412633 22 6 0 2.415552 -1.174337 2.389867 23 6 0 -5.652262 -0.795304 -1.167859 24 6 0 3.973392 -0.574188 0.479874 25 6 0 -2.992449 3.607957 -0.292997 26 6 0 5.157652 -0.666724 1.223308 27 6 0 4.033509 -0.131324 -0.847749 28 6 0 6.374796 -0.316750 0.660788 29 6 0 5.246241 0.219656 -1.421581 30 6 0 6.420264 0.128647 -0.665905 31 6 0 7.680862 0.490596 -1.255532 32 1 0 -1.519944 -1.970045 1.056766 33 1 0 -0.342291 1.143734 1.130142 34 1 0 -1.717403 0.407353 1.992949 35 1 0 -0.124244 -2.073210 -1.666309 36 1 0 -1.773027 -2.650727 -1.338308 37 1 0 -0.383662 -3.455806 -0.584217 38 1 0 -1.025749 1.241026 -1.342358 39 1 0 -2.695441 0.037610 -2.559358 40 1 0 -5.980280 -1.247138 0.921847 41 1 0 -5.094473 -0.311573 -3.178024 42 1 0 -3.673152 1.985866 2.322808 43 1 0 3.094756 -1.143903 3.228895 44 1 0 -3.114136 4.364717 -1.054558 45 1 0 5.135042 -1.025956 2.246354 46 1 0 3.116483 -0.064028 -1.421005 47 1 0 7.289153 -0.391545 1.238399 48 1 0 5.289813 0.564577 -2.448533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531820 4.239662 6.295431 0.000000 5 N 4.975196 3.363720 6.045659 2.987599 0.000000 6 N 2.561260 5.340931 8.682135 3.078206 4.876019 7 N 5.885901 4.488167 6.301951 2.864408 1.349036 8 N 7.044504 4.504900 5.881172 4.817661 2.186460 9 N 9.345422 12.847074 15.736802 9.505190 11.251530 10 C 3.802663 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115372 6.351138 2.387084 3.818173 12 C 3.569636 2.875825 6.369684 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826883 14 C 3.953370 4.140474 6.364310 2.815248 5.007903 15 C 1.744671 4.161975 7.820405 2.981617 4.308585 16 C 5.224514 1.351514 3.585325 3.725909 3.281897 17 C 6.219251 3.611988 3.610803 2.754416 3.634104 18 C 2.535089 6.260162 9.942392 4.323926 5.695553 19 C 6.535729 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593593 21 C 5.819594 3.386849 5.775930 4.225313 1.341499 22 C 1.715363 6.011069 10.129102 5.047506 5.832014 23 C 7.479771 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641350 11.096620 5.128660 6.699691 25 C 7.008966 4.998149 6.173895 4.080070 2.086701 26 C 4.698799 8.731876 12.401521 6.498352 7.842380 27 C 4.972759 8.056995 11.024735 4.851488 6.790720 28 C 6.074041 10.006849 13.503219 7.428261 8.886856 29 C 6.290229 9.421831 12.245224 6.033795 7.970941 30 C 6.756127 10.315364 13.431258 7.227592 8.942906 31 C 8.189862 11.714260 14.696399 8.466603 10.204661 32 H 2.789594 2.388896 6.068032 3.304289 4.042032 33 H 3.266898 3.868570 7.410849 2.536358 2.078908 34 H 3.216444 2.282513 6.429531 3.350099 2.061162 35 H 4.400094 4.970333 6.903398 2.508307 5.191470 36 H 4.818926 3.955235 5.429828 3.119889 5.134190 37 H 3.892172 4.677711 7.063565 3.836411 5.915738 38 H 5.159672 4.537289 6.320799 0.973346 2.547340 39 H 6.418628 4.489401 4.494742 2.348036 3.910105 40 H 6.953084 2.580265 2.608275 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424364 42 H 5.676777 2.968614 5.834085 4.872658 2.128624 43 H 2.451554 6.817860 11.089238 6.079598 6.629740 44 H 7.964981 5.997289 6.592023 4.683330 3.127458 45 H 4.424566 8.705433 12.639156 6.988550 8.072460 46 H 4.904313 7.432762 10.098185 3.922659 6.118310 47 H 6.775134 10.868886 14.499790 8.468425 9.800115 48 H 7.116329 9.899353 12.364263 6.201328 8.286074 6 7 8 9 10 6 N 0.000000 7 N 5.224806 0.000000 8 N 7.049303 2.253827 0.000000 9 N 7.614703 10.958409 13.049559 0.000000 10 C 3.212560 2.969934 4.411958 10.373967 0.000000 11 C 2.488154 4.469117 5.834388 10.046552 1.555593 12 C 3.590200 2.427639 3.601582 10.458211 1.547724 13 C 4.647532 3.294175 4.151071 11.797236 1.531818 14 C 2.992292 5.402926 6.896080 10.062426 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514488 4.082359 4.242820 12.910871 2.561648 17 C 5.450076 3.619744 4.526187 12.159806 2.551252 18 C 1.380626 6.098148 7.852304 6.862653 4.404751 19 C 6.839936 4.972629 4.702317 14.200868 3.854669 20 C 6.787328 4.588564 4.960709 13.510226 3.842387 21 C 6.100794 2.198877 1.322750 12.516127 3.526181 22 C 2.315741 6.492992 7.947647 7.761996 4.759998 23 C 7.360902 5.158277 5.022424 14.445675 4.320819 24 C 2.460518 6.874314 8.790650 5.387767 5.526443 25 C 6.532112 1.322008 1.355502 12.110811 4.072688 26 C 3.739737 8.072513 9.901624 4.831520 6.815095 27 C 2.841782 6.697646 8.795063 4.832427 5.588186 28 C 4.877889 8.964665 10.882460 3.509045 7.920819 29 C 4.226073 7.744818 9.882809 3.508934 6.889162 30 C 5.070861 8.817214 10.872988 2.595999 7.951735 31 C 6.474840 9.976636 12.058155 1.158023 9.281871 32 H 3.328665 4.933887 5.913581 10.941133 2.140853 33 H 3.033927 2.720943 4.204936 9.487071 2.159551 34 H 3.995551 3.302476 3.914498 11.065402 2.200596 35 H 2.751198 5.336750 7.093577 9.271123 2.809735 36 H 4.032203 5.491669 6.787327 11.024459 2.768888 37 H 3.215360 6.409060 7.848832 10.085335 3.494321 38 H 3.797854 2.055207 4.152952 9.740318 1.936726 39 H 5.212500 3.577065 4.908182 11.445807 2.724766 40 H 7.582949 5.776260 5.184047 15.051438 4.715227 41 H 7.523456 5.203283 5.605549 13.909314 4.717900 42 H 6.400220 3.226300 2.155050 13.071876 3.916522 43 H 3.358605 7.323520 8.675120 7.725178 5.770464 44 H 7.265461 2.101903 2.150913 12.360078 4.910853 45 H 4.092385 8.463906 10.135087 5.635984 7.100223 46 H 2.469277 5.932074 8.091515 5.651793 4.804704 47 H 5.842717 9.921790 11.777426 3.488639 8.902062 48 H 4.861386 7.892938 10.093897 3.487858 7.223501 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842079 4.493776 17 C 3.548179 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423685 5.880130 4.269742 2.216338 19 C 4.441380 4.372717 2.449588 4.855471 5.829069 20 C 4.722693 4.816543 2.436770 4.643051 6.144650 21 C 4.797883 2.528004 3.431151 6.003091 5.393365 22 C 3.914127 4.505161 6.161814 4.777066 2.434757 23 C 5.056729 5.074418 2.789001 5.162719 6.512452 24 C 4.939840 5.570872 7.019268 5.312012 3.585224 25 C 5.598229 3.473735 4.010459 6.515853 6.179950 26 C 6.159168 6.716608 8.316779 6.568947 4.720254 27 C 5.224675 5.822161 7.024035 5.364092 4.127371 28 C 7.354163 7.855855 9.421997 7.643050 5.971356 29 C 6.588024 7.103760 8.298205 6.631042 5.513022 30 C 7.537124 8.023595 9.412979 7.668837 6.301246 31 C 8.921037 9.361479 10.721537 8.980824 7.721404 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641987 34 H 2.721567 1.089888 2.897712 4.203726 3.032323 35 H 2.160379 4.171545 3.510879 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722554 38 H 3.227403 2.449602 2.686443 3.765760 3.750086 39 H 3.734345 3.917321 2.133453 3.576352 4.908111 40 H 5.159648 5.044413 3.426063 5.647470 6.479542 41 H 5.603596 5.735989 3.423553 5.339168 6.998870 42 H 4.941872 2.860904 3.751951 6.230072 5.527920 43 H 4.948928 5.362892 7.158452 5.825833 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037707 45 H 6.334169 6.887227 8.583448 6.863069 4.839217 46 H 4.580006 5.212666 6.172603 4.622324 3.727312 47 H 8.291482 8.764162 10.409942 8.611884 6.866471 48 H 7.059696 7.540655 8.549385 6.971622 6.150825 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401579 4.185882 6.868512 4.128873 4.805690 22 C 6.651424 7.246894 1.368359 8.006974 8.521084 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910261 7.745736 1.475051 9.257615 9.116916 25 C 4.533767 4.154346 7.383652 5.130470 4.786739 26 C 9.125239 9.106570 2.508085 10.486773 10.473630 27 C 8.098367 7.515906 2.484279 9.394684 8.888342 28 C 10.321110 10.100872 3.778925 11.674090 11.479340 29 C 9.421805 8.687394 3.763701 10.699788 10.047165 30 C 10.453318 9.913216 4.266678 11.770248 11.286016 31 C 11.807299 11.138915 5.704638 13.108798 12.500371 32 H 2.765815 3.845688 4.315068 3.985488 4.810480 33 H 4.123062 4.471049 3.658258 5.449168 5.722678 34 H 2.942119 4.210397 4.678856 4.230090 5.210261 35 H 4.552819 3.775097 4.070737 5.569225 4.934517 36 H 3.383045 2.957971 5.335182 4.158136 3.802927 37 H 4.575419 4.589120 4.290365 5.533034 5.540162 38 H 3.962983 2.852510 4.917314 5.013082 4.166520 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334835 4.694011 7.093364 3.997010 5.205273 43 H 7.566881 8.281941 2.213607 8.913892 9.544530 44 H 5.408037 4.673713 8.124520 5.877125 5.189395 45 H 9.248793 9.498297 2.735454 10.613621 10.840184 46 H 7.329461 6.550633 2.673134 8.580901 7.912119 47 H 11.257258 11.134359 4.655281 12.619154 12.511497 48 H 9.760935 8.771217 4.633783 10.983276 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836472 0.000000 23 C 4.756795 8.825571 0.000000 24 C 7.932635 2.536753 9.768170 0.000000 25 C 2.091380 7.701595 5.218112 8.161532 0.000000 26 C 9.016693 3.022854 11.071968 1.401331 9.327176 27 C 8.097663 3.766672 9.713779 1.400830 7.978348 28 C 10.092644 4.404631 12.174691 2.421930 10.200897 29 C 9.278212 4.948046 10.948602 2.421955 8.979437 30 C 10.209925 5.203194 12.118231 2.791768 10.042102 31 C 11.472098 6.616980 13.395277 4.229744 11.160823 32 H 4.769913 4.230655 4.837874 5.697189 5.924883 33 H 3.245936 3.816551 6.102169 4.690334 3.888580 34 H 2.642890 4.443040 5.188469 5.969755 4.134629 35 H 6.321161 4.869405 5.695654 4.862489 6.510625 36 H 5.984891 5.798553 4.303500 6.374883 6.461485 37 H 6.875297 4.678234 5.931025 5.331035 7.535736 38 H 3.771042 5.621924 5.057837 5.622005 3.251372 39 H 4.681283 7.217055 3.372359 7.354221 4.239337 40 H 4.580731 8.523520 2.163012 9.986180 5.828802 41 H 5.642714 9.388624 2.141469 9.781378 5.301377 42 H 1.081183 6.860298 4.882269 8.271633 3.152297 43 H 7.556099 1.079913 9.796086 2.941716 8.487517 44 H 3.135697 8.551177 5.751585 8.773843 1.080495 45 H 9.161773 2.727314 11.317067 2.161938 9.694202 46 H 7.451996 4.030737 8.802826 2.146602 7.216295 47 H 10.967334 5.068593 13.169409 3.406316 11.137887 48 H 9.607094 5.890273 11.100379 3.406658 9.083191 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805636 6.152147 8.075710 7.531153 8.391603 33 H 5.791012 4.968446 6.890034 6.212641 7.070244 34 H 7.000884 6.436826 8.233023 7.758002 8.565560 35 H 6.182760 4.661317 7.123065 5.844591 6.977075 36 H 7.650651 6.348535 8.708091 7.583941 8.677964 37 H 6.461601 5.534711 7.555161 6.775397 7.690799 38 H 6.961078 5.265365 7.823511 6.355103 7.558974 39 H 8.745040 6.945279 9.631412 8.024836 9.310721 40 H 11.157119 10.229979 12.392808 11.561917 12.577251 41 H 11.162613 9.422458 12.094653 10.502269 11.793799 42 H 9.285916 8.598113 10.441533 9.833388 10.689187 43 H 2.916440 4.304137 4.247119 5.302369 5.277107 44 H 9.946183 8.446655 10.719066 9.338744 10.440313 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395774 3.329846 0.000000 34 H 9.944192 2.562704 1.782589 0.000000 35 H 8.225663 3.061660 4.268070 4.699098 0.000000 36 H 9.962469 2.502750 4.747440 4.522414 1.777525 37 H 9.003405 2.488262 4.908820 4.831630 1.774765 38 H 8.739323 4.038688 2.567068 3.506803 3.449901 39 H 10.467704 4.299863 4.513672 4.670842 3.444437 40 H 13.942293 4.520553 6.127526 4.696459 6.455548 41 H 12.944058 5.784569 6.577344 6.217751 5.485601 42 H 11.998083 4.678504 3.636794 2.534850 6.707004 43 H 6.619218 5.166828 4.631559 5.204885 5.931998 44 H 11.470885 6.865009 4.778155 5.186414 7.124647 45 H 4.587411 6.826073 5.996221 7.005327 6.638206 46 H 4.600929 5.591843 4.464321 5.936644 3.820903 47 H 2.674191 8.951249 7.785098 9.073348 8.137800 48 H 2.673170 8.067480 6.697981 8.297745 6.073040 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800758 0.000000 39 H 3.093374 4.631355 2.391061 0.000000 40 H 4.977885 6.202304 5.988736 4.955757 0.000000 41 H 4.459619 6.229428 4.725965 2.502005 4.297544 42 H 6.205824 6.991662 4.582245 5.346697 4.211633 43 H 6.842892 5.655450 6.600212 8.272014 9.364262 44 H 7.148115 8.296824 3.768506 4.600390 6.604080 45 H 7.950542 6.661262 7.481538 9.248919 11.196144 46 H 5.532193 4.945239 4.343666 5.923228 9.467830 47 H 9.688469 8.460716 8.857946 10.691083 13.300756 48 H 7.839292 7.199130 6.447289 8.003391 11.901966 41 42 43 44 45 41 H 0.000000 42 H 6.128421 0.000000 43 H 10.430957 7.511393 0.000000 44 H 5.504410 4.168697 9.340407 0.000000 45 H 11.600742 9.309200 2.267613 10.392513 0.000000 46 H 8.400487 8.019809 4.773696 7.653017 4.295278 47 H 13.147828 11.269435 4.703306 11.666539 2.461431 48 H 10.446683 10.252829 6.322213 9.327947 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557176107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3187 2883. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003143 -0.000001947 2 9 0.000000482 -0.000002434 -0.000000164 3 9 -0.000000260 0.000001282 0.000000511 4 8 -0.000000295 0.000001370 0.000000673 5 7 0.000000008 -0.000001305 0.000003303 6 7 0.000000083 -0.000000167 -0.000001542 7 7 -0.000000068 0.000000353 0.000003713 8 7 0.000000093 -0.000001499 0.000005162 9 7 -0.000000468 0.000002752 -0.000000955 10 6 0.000000001 -0.000000025 0.000000210 11 6 0.000000156 -0.000000422 -0.000001580 12 6 0.000000254 -0.000001510 0.000001416 13 6 -0.000000058 0.000000384 0.000000353 14 6 -0.000000025 0.000001033 -0.000002765 15 6 0.000000372 -0.000001084 -0.000001687 16 6 0.000000098 -0.000000874 0.000000065 17 6 -0.000000410 0.000001932 0.000000577 18 6 0.000000267 -0.000001135 -0.000001665 19 6 0.000000107 -0.000000607 0.000000122 20 6 -0.000000488 0.000002262 0.000000682 21 6 -0.000000100 -0.000001718 0.000003781 22 6 0.000000634 -0.000002809 -0.000001841 23 6 -0.000000211 0.000000969 0.000000486 24 6 0.000000210 -0.000000298 -0.000001520 25 6 -0.000000627 0.000000213 0.000005418 26 6 0.000000328 -0.000001164 -0.000001893 27 6 -0.000000210 0.000001347 -0.000000997 28 6 0.000000163 -0.000000375 -0.000001760 29 6 -0.000000344 0.000002137 -0.000000829 30 6 -0.000000125 0.000001297 -0.000001255 31 6 -0.000000351 0.000002089 -0.000001061 32 1 0.000000385 -0.000001433 -0.000001947 33 1 0.000000197 -0.000001407 0.000001586 34 1 0.000000412 -0.000002588 0.000001016 35 1 -0.000000233 0.000002007 -0.000002398 36 1 -0.000000110 0.000001481 -0.000002724 37 1 0.000000124 0.000000669 -0.000004034 38 1 -0.000000418 0.000001580 0.000001872 39 1 -0.000000592 0.000002913 0.000000774 40 1 0.000000316 -0.000001602 -0.000000038 41 1 -0.000000717 0.000003489 0.000000905 42 1 0.000000418 -0.000003167 0.000003350 43 1 0.000000834 -0.000003745 -0.000002018 44 1 -0.000000534 0.000000992 0.000006177 45 1 0.000000597 -0.000002396 -0.000002359 46 1 -0.000000333 0.000001968 -0.000000684 47 1 0.000000324 -0.000001006 -0.000002065 48 1 -0.000000620 0.000003393 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000052 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= 3.18D-11 DEPred=-4.41D-12 R=-7.21D+00 Trust test=-7.21D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00240 0.00315 0.00485 0.00586 Eigenvalues --- 0.00927 0.00978 0.01296 0.01492 0.01512 Eigenvalues --- 0.01636 0.01841 0.01956 0.02091 0.02112 Eigenvalues --- 0.02149 0.02156 0.02188 0.02193 0.02198 Eigenvalues --- 0.02204 0.02212 0.02218 0.02239 0.02266 Eigenvalues --- 0.02273 0.02284 0.02290 0.02317 0.02486 Eigenvalues --- 0.02508 0.02747 0.02850 0.02897 0.04070 Eigenvalues --- 0.04887 0.05189 0.05371 0.05636 0.05702 Eigenvalues --- 0.05728 0.05874 0.06673 0.07006 0.07151 Eigenvalues --- 0.07869 0.08427 0.08776 0.09245 0.12396 Eigenvalues --- 0.14084 0.14983 0.15359 0.15963 0.15990 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16044 0.16050 0.16105 0.16279 0.17352 Eigenvalues --- 0.17687 0.19916 0.20611 0.20902 0.22065 Eigenvalues --- 0.22449 0.22767 0.23138 0.23771 0.24089 Eigenvalues --- 0.24260 0.24564 0.24913 0.24998 0.25136 Eigenvalues --- 0.25438 0.25969 0.26235 0.26919 0.27851 Eigenvalues --- 0.28400 0.29073 0.29884 0.31207 0.31642 Eigenvalues --- 0.32559 0.33847 0.34117 0.34190 0.34561 Eigenvalues --- 0.34573 0.34629 0.34928 0.35074 0.35205 Eigenvalues --- 0.35467 0.35487 0.35534 0.35616 0.35676 Eigenvalues --- 0.35708 0.35764 0.35926 0.36212 0.36503 Eigenvalues --- 0.37389 0.40068 0.40932 0.42153 0.42549 Eigenvalues --- 0.42978 0.43488 0.44391 0.46025 0.46173 Eigenvalues --- 0.46561 0.46854 0.47325 0.47521 0.47650 Eigenvalues --- 0.48108 0.49363 0.49730 0.50272 0.52510 Eigenvalues --- 0.52916 0.53297 0.55215 0.56562 0.60512 Eigenvalues --- 0.63668 0.66041 1.30191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.39149139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46588 0.53412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 -0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 -0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 -0.00000 0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 -0.00000 0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 -0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 -0.00000 0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 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3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.228365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551666 2.612943 2 9 0 -3.555100 -0.922791 1.741031 3 9 0 -6.939258 -0.986344 -1.489678 4 8 0 -0.783661 0.305881 -1.222789 5 7 0 -2.202653 2.004558 0.783876 6 7 0 1.568929 -1.037418 0.238790 7 7 0 -1.993795 2.742333 -0.326064 8 7 0 -3.828343 3.466533 0.764672 9 7 0 8.696009 0.782087 -1.730433 10 6 0 -1.506522 -0.179911 -0.117325 11 6 0 -0.867714 -1.538437 0.290351 12 6 0 -1.386788 0.833847 1.046035 13 6 0 -2.976339 -0.397640 -0.489749 14 6 0 -0.783189 -2.491336 -0.904659 15 6 0 0.498403 -1.350271 0.899359 16 6 0 -3.934559 -0.763534 0.453693 17 6 0 -3.420674 -0.238482 -1.802994 18 6 0 2.668656 -0.933055 1.066943 19 6 0 -5.270123 -0.967428 0.153976 20 6 0 -4.752582 -0.434110 -2.157525 21 6 0 -3.305243 2.438823 1.412627 22 6 0 2.415554 -1.174337 2.389868 23 6 0 -5.652261 -0.795302 -1.167860 24 6 0 3.973393 -0.574188 0.479874 25 6 0 -2.992450 3.607955 -0.292999 26 6 0 5.157654 -0.666725 1.223307 27 6 0 4.033509 -0.131324 -0.847749 28 6 0 6.374797 -0.316752 0.660786 29 6 0 5.246241 0.219655 -1.421583 30 6 0 6.420264 0.128645 -0.665908 31 6 0 7.680863 0.490593 -1.255536 32 1 0 -1.519943 -1.970043 1.056770 33 1 0 -0.342293 1.143736 1.130147 34 1 0 -1.717406 0.407354 1.992952 35 1 0 -0.124245 -2.073209 -1.666306 36 1 0 -1.773027 -2.650726 -1.338304 37 1 0 -0.383662 -3.455804 -0.584214 38 1 0 -1.025747 1.241029 -1.342353 39 1 0 -2.695439 0.037615 -2.559355 40 1 0 -5.980280 -1.247141 0.921845 41 1 0 -5.094470 -0.311567 -3.178024 42 1 0 -3.673166 1.985857 2.322798 43 1 0 3.094759 -1.143905 3.228895 44 1 0 -3.114136 4.364716 -1.054559 45 1 0 5.135045 -1.025956 2.246353 46 1 0 3.116482 -0.064027 -1.421005 47 1 0 7.289155 -0.391548 1.238396 48 1 0 5.289813 0.564576 -2.448535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531820 4.239662 6.295431 0.000000 5 N 4.975199 3.363722 6.045657 2.987598 0.000000 6 N 2.561260 5.340931 8.682135 3.078205 4.876020 7 N 5.885902 4.488172 6.301955 2.864409 1.349036 8 N 7.044509 4.504897 5.881157 4.817656 2.186460 9 N 9.345422 12.847075 15.736800 9.505188 11.251534 10 C 3.802664 2.863919 5.661122 1.407328 2.463466 11 C 2.834566 3.115371 6.351138 2.387084 3.818173 12 C 3.569638 2.875826 6.369683 2.406257 1.450836 13 C 4.989725 2.363710 4.129305 2.416636 2.826882 14 C 3.953369 4.140471 6.364309 2.815249 5.007902 15 C 1.744671 4.161975 7.820405 2.981616 4.308586 16 C 5.224517 1.351514 3.585325 3.725909 3.281897 17 C 6.219253 3.611988 3.610803 2.754416 3.634102 18 C 2.535089 6.260163 9.942392 4.323925 5.695555 19 C 6.535731 2.337101 2.342641 4.862627 4.317273 20 C 7.373151 4.107494 2.352134 4.144111 4.593590 21 C 5.819599 3.386846 5.775917 4.225309 1.341499 22 C 1.715363 6.011071 10.129103 5.047506 5.832017 23 C 7.479773 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641352 11.096620 5.128659 6.699694 25 C 7.008968 4.998151 6.173890 4.080068 2.086701 26 C 4.698799 8.731878 12.401521 6.498351 7.842383 27 C 4.972759 8.056996 11.024733 4.851487 6.790722 28 C 6.074041 10.006851 13.503219 7.428260 8.886860 29 C 6.290229 9.421832 12.245222 6.033794 7.970944 30 C 6.756127 10.315366 13.431256 7.227591 8.942910 31 C 8.189863 11.714262 14.696398 8.466602 10.204664 32 H 2.789594 2.388894 6.068034 3.304289 4.042031 33 H 3.266900 3.868571 7.410848 2.536358 2.078908 34 H 3.216448 2.282514 6.429529 3.350099 2.061162 35 H 4.400094 4.970330 6.903396 2.508308 5.191470 36 H 4.818926 3.955231 5.429827 3.119890 5.134189 37 H 3.892170 4.677707 7.063564 3.836412 5.915738 38 H 5.159671 4.537290 6.320800 0.973346 2.547339 39 H 6.418630 4.489401 4.494742 2.348036 3.910102 40 H 6.953087 2.580265 2.608275 5.832339 4.986285 41 H 8.325534 5.190410 2.590189 4.773601 5.424361 42 H 5.676785 2.968606 5.834065 4.872653 2.128624 43 H 2.451554 6.817863 11.089241 6.079598 6.629744 44 H 7.964982 5.997291 6.592021 4.683328 3.127458 45 H 4.424566 8.705436 12.639157 6.988548 8.072463 46 H 4.904313 7.432763 10.098183 3.922657 6.118312 47 H 6.775134 10.868888 14.499790 8.468423 9.800119 48 H 7.116329 9.899354 12.364260 6.201327 8.286077 6 7 8 9 10 6 N 0.000000 7 N 5.224805 0.000000 8 N 7.049303 2.253827 0.000000 9 N 7.614703 10.958409 13.049567 0.000000 10 C 3.212559 2.969936 4.411953 10.373967 0.000000 11 C 2.488154 4.469119 5.834384 10.046552 1.555593 12 C 3.590202 2.427639 3.601581 10.458215 1.547724 13 C 4.647532 3.294179 4.151062 11.797235 1.531818 14 C 2.992292 5.402928 6.896074 10.062425 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514488 4.082363 4.242813 12.910871 2.561648 17 C 5.450076 3.619746 4.526173 12.159804 2.551252 18 C 1.380626 6.098147 7.852308 6.862653 4.404751 19 C 6.839936 4.972634 4.702307 14.200867 3.854669 20 C 6.787327 4.588566 4.960692 13.510223 3.842387 21 C 6.100795 2.198877 1.322750 12.516135 3.526176 22 C 2.315741 6.492993 7.947653 7.761996 4.759999 23 C 7.360902 5.158280 5.022410 14.445674 4.320819 24 C 2.460518 6.874313 8.790655 5.387767 5.526443 25 C 6.532111 1.322009 1.355502 12.110814 4.072687 26 C 3.739737 8.072512 9.901631 4.831520 6.815095 27 C 2.841782 6.697645 8.795066 4.832428 5.588186 28 C 4.877889 8.964665 10.882468 3.509046 7.920819 29 C 4.226073 7.744817 9.882813 3.508934 6.889162 30 C 5.070861 8.817214 10.872995 2.595999 7.951735 31 C 6.474840 9.976636 12.058162 1.158023 9.281872 32 H 3.328665 4.933888 5.913577 10.941133 2.140853 33 H 3.033929 2.720941 4.204938 9.487076 2.159551 34 H 3.995554 3.302476 3.914499 11.065407 2.200596 35 H 2.751198 5.336751 7.093571 9.271122 2.809735 36 H 4.032203 5.491671 6.787319 11.024458 2.768888 37 H 3.215360 6.409062 7.848827 10.085334 3.494320 38 H 3.797852 2.055207 4.152948 9.740316 1.936726 39 H 5.212500 3.577065 4.908168 11.445804 2.724766 40 H 7.582949 5.776265 5.184038 15.051438 4.715227 41 H 7.523455 5.203284 5.605531 13.909310 4.717900 42 H 6.400222 3.226300 2.155050 13.071887 3.916516 43 H 3.358605 7.323521 8.675129 7.725179 5.770465 44 H 7.265460 2.101903 2.150913 12.360079 4.910852 45 H 4.092386 8.463905 10.135095 5.635984 7.100224 46 H 2.469277 5.932073 8.091517 5.651793 4.804704 47 H 5.842717 9.921790 11.777435 3.488639 8.902062 48 H 4.861385 7.892937 10.093900 3.487858 7.223501 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842076 4.493776 17 C 3.548180 3.661086 1.395485 3.583111 4.888553 18 C 3.670899 4.423687 5.880130 4.269741 2.216338 19 C 4.441379 4.372716 2.449588 4.855469 5.829069 20 C 4.722694 4.816542 2.436770 4.643052 6.144650 21 C 4.797880 2.528004 3.431142 6.003086 5.393366 22 C 3.914127 4.505164 6.161815 4.777065 2.434757 23 C 5.056730 5.074418 2.789001 5.162719 6.512453 24 C 4.939840 5.570875 7.019268 5.312011 3.585224 25 C 5.598228 3.473735 4.010456 6.515851 6.179949 26 C 6.159168 6.716611 8.316779 6.568947 4.720254 27 C 5.224675 5.822164 7.024034 5.364091 4.127371 28 C 7.354163 7.855858 9.421997 7.643049 5.971356 29 C 6.588024 7.103763 8.298204 6.631041 5.513022 30 C 7.537124 8.023598 9.412979 7.668836 6.301246 31 C 8.921037 9.361482 10.721536 8.980823 7.721404 32 H 1.095026 2.807071 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641989 34 H 2.721567 1.089888 2.897711 4.203726 3.032325 35 H 2.160379 4.171545 3.510878 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765761 3.750085 39 H 3.734347 3.917320 2.133453 3.576355 4.908111 40 H 5.159648 5.044413 3.426063 5.647468 6.479542 41 H 5.603598 5.735988 3.423553 5.339169 6.998870 42 H 4.941867 2.860904 3.751939 6.230064 5.527921 43 H 4.948928 5.362895 7.158453 5.825832 3.494337 44 H 6.457741 4.456822 4.797711 7.243013 7.037706 45 H 6.334169 6.887230 8.583448 6.863068 4.839217 46 H 4.580006 5.212668 6.172602 4.622324 3.727312 47 H 8.291482 8.764165 10.409942 8.611884 6.866471 48 H 7.059696 7.540658 8.549384 6.971621 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401571 4.185869 6.868517 4.128862 4.805675 22 C 6.651426 7.246895 1.368359 8.006976 8.521085 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745736 1.475051 9.257615 9.116915 25 C 4.533766 4.154340 7.383654 5.130469 4.786732 26 C 9.125240 9.106569 2.508085 10.486774 10.473629 27 C 8.098367 7.515905 2.484279 9.394684 8.888340 28 C 10.321110 10.100871 3.778925 11.674091 11.479339 29 C 9.421805 8.687392 3.763701 10.699788 10.047163 30 C 10.453318 9.913215 4.266679 11.770248 11.286014 31 C 11.807299 11.138913 5.704638 13.108798 12.500368 32 H 2.765815 3.845690 4.315068 3.985489 4.810482 33 H 4.123062 4.471048 3.658261 5.449168 5.722677 34 H 2.942119 4.210396 4.678860 4.230089 5.210260 35 H 4.552817 3.775097 4.070737 5.569223 4.934516 36 H 3.383041 2.957972 5.335181 4.158133 3.802928 37 H 4.575417 4.589121 4.290364 5.533032 5.540164 38 H 3.962984 2.852511 4.917312 5.013084 4.166521 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334821 4.693996 7.093372 3.996993 5.205254 43 H 7.566884 8.281942 2.213607 8.913895 9.544532 44 H 5.408038 4.673709 8.124521 5.877125 5.189390 45 H 9.248795 9.498297 2.735454 10.613622 10.840184 46 H 7.329460 6.550631 2.673134 8.580900 7.912117 47 H 11.257259 11.134358 4.655281 12.619155 12.511496 48 H 9.760934 8.771215 4.633783 10.983275 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836479 0.000000 23 C 4.756782 8.825573 0.000000 24 C 7.932642 2.536753 9.768170 0.000000 25 C 2.091380 7.701598 5.218108 8.161533 0.000000 26 C 9.016701 3.022854 11.071968 1.401331 9.327179 27 C 8.097668 3.766672 9.713777 1.400830 7.978349 28 C 10.092652 4.404632 12.174690 2.421930 10.200900 29 C 9.278218 4.948046 10.948601 2.421955 8.979438 30 C 10.209933 5.203194 12.118230 2.791768 10.042104 31 C 11.472106 6.616981 13.395275 4.229744 11.160826 32 H 4.769909 4.230655 4.837876 5.697189 5.924881 33 H 3.245938 3.816554 6.102169 4.690338 3.888580 34 H 2.642890 4.443045 5.188468 5.969759 4.134629 35 H 6.321156 4.869404 5.695653 4.862488 6.510622 36 H 5.984883 5.798552 4.303499 6.374883 6.461482 37 H 6.875292 4.678233 5.931024 5.331034 7.535734 38 H 3.771038 5.621923 5.057838 5.622003 3.251370 39 H 4.681272 7.217056 3.372359 7.354219 4.239329 40 H 4.580722 8.523522 2.163012 9.986181 5.828801 41 H 5.642700 9.388624 2.141469 9.781377 5.301369 42 H 1.081183 6.860309 4.882249 8.271642 3.152296 43 H 7.556109 1.079913 9.796088 2.941716 8.487522 44 H 3.135697 8.551179 5.751583 8.773843 1.080495 45 H 9.161782 2.727314 11.317067 2.161938 9.694205 46 H 7.451999 4.030737 8.802824 2.146602 7.216295 47 H 10.967344 5.068593 13.169409 3.406316 11.137890 48 H 9.607099 5.890273 11.100377 3.406658 9.083192 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805636 6.152147 8.075710 7.531152 8.391603 33 H 5.791016 4.968450 6.890038 6.212646 7.070248 34 H 7.000889 6.436830 8.233028 7.758006 8.565564 35 H 6.182760 4.661316 7.123064 5.844590 6.977074 36 H 7.650651 6.348535 8.708090 7.583940 8.677963 37 H 6.461600 5.534710 7.555160 6.775396 7.690797 38 H 6.961076 5.265363 7.823509 6.355101 7.558972 39 H 8.745038 6.945277 9.631411 8.024833 9.310719 40 H 11.157120 10.229979 12.392809 11.561917 12.577251 41 H 11.162612 9.422456 12.094651 10.502266 11.793796 42 H 9.285927 8.598120 10.441544 9.833396 10.689197 43 H 2.916440 4.304138 4.247119 5.302369 5.277107 44 H 9.946184 8.446654 10.719067 9.338744 10.440313 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395779 3.329845 0.000000 34 H 9.944197 2.562703 1.782590 0.000000 35 H 8.225662 3.061660 4.268072 4.699099 0.000000 36 H 9.962468 2.502750 4.747441 4.522413 1.777525 37 H 9.003404 2.488262 4.908820 4.831630 1.774765 38 H 8.739322 4.038688 2.567067 3.506803 3.449902 39 H 10.467702 4.299865 4.513671 4.670841 3.444439 40 H 13.942293 4.520553 6.127526 4.696458 6.455545 41 H 12.944055 5.784572 6.577343 6.217749 5.485601 42 H 11.998094 4.678498 3.636798 2.534850 6.706997 43 H 6.619219 5.166828 4.631563 5.204891 5.931997 44 H 11.470886 6.865008 4.778155 5.186414 7.124645 45 H 4.587411 6.826073 5.996225 7.005331 6.638205 46 H 4.600929 5.591843 4.464325 5.936647 3.820903 47 H 2.674192 8.951248 7.785102 9.073353 8.137799 48 H 2.673171 8.067479 6.697985 8.297749 6.073039 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962852 4.800759 0.000000 39 H 3.093378 4.631358 2.391061 0.000000 40 H 4.977881 6.202302 5.988738 4.955757 0.000000 41 H 4.459621 6.229430 4.725966 2.502005 4.297544 42 H 6.205812 6.991654 4.582241 5.346683 4.211617 43 H 6.842891 5.655448 6.600211 8.272015 9.364265 44 H 7.148113 8.296822 3.768504 4.600383 6.604081 45 H 7.950541 6.661260 7.481536 9.248918 11.196146 46 H 5.532193 4.945238 4.343664 5.923226 9.467829 47 H 9.688468 8.460715 8.857944 10.691081 13.300758 48 H 7.839291 7.199129 6.447288 8.003388 11.901965 41 42 43 44 45 41 H 0.000000 42 H 6.128402 0.000000 43 H 10.430958 7.511406 0.000000 44 H 5.504403 4.168696 9.340410 0.000000 45 H 11.600741 9.309212 2.267613 10.392514 0.000000 46 H 8.400485 8.019814 4.773697 7.653016 4.295278 47 H 13.147827 11.269448 4.703306 11.666540 2.461431 48 H 10.446680 10.252836 6.322213 9.327946 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558515562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 -0.000003152 -0.000001953 2 9 0.000000448 -0.000002410 -0.000000215 3 9 -0.000000290 0.000001273 0.000000504 4 8 -0.000000340 0.000001443 0.000000669 5 7 -0.000000006 -0.000001097 0.000002972 6 7 0.000000183 -0.000000219 -0.000001521 7 7 -0.000000378 0.000000085 0.000003959 8 7 -0.000000140 -0.000001097 0.000005275 9 7 -0.000000456 0.000002760 -0.000000949 10 6 0.000000001 -0.000000012 0.000000273 11 6 0.000000142 -0.000000434 -0.000001582 12 6 0.000000140 -0.000001351 0.000001458 13 6 -0.000000134 0.000000341 0.000000309 14 6 -0.000000028 0.000001010 -0.000002776 15 6 0.000000280 -0.000001094 -0.000001664 16 6 0.000000229 -0.000000870 0.000000075 17 6 -0.000000396 0.000001934 0.000000645 18 6 0.000000334 -0.000001118 -0.000001641 19 6 0.000000100 -0.000000609 0.000000153 20 6 -0.000000442 0.000002266 0.000000675 21 6 0.000000308 -0.000002118 0.000003910 22 6 0.000000657 -0.000002757 -0.000001926 23 6 -0.000000214 0.000000981 0.000000440 24 6 0.000000138 -0.000000309 -0.000001527 25 6 -0.000000272 0.000000096 0.000005199 26 6 0.000000296 -0.000001123 -0.000001912 27 6 -0.000000207 0.000001291 -0.000000945 28 6 0.000000180 -0.000000354 -0.000001678 29 6 -0.000000418 0.000002101 -0.000000879 30 6 -0.000000206 0.000001267 -0.000001189 31 6 -0.000000228 0.000002119 -0.000001134 32 1 0.000000407 -0.000001428 -0.000001973 33 1 0.000000153 -0.000001432 0.000001591 34 1 0.000000438 -0.000002602 0.000000992 35 1 -0.000000228 0.000002014 -0.000002405 36 1 -0.000000106 0.000001480 -0.000002723 37 1 0.000000131 0.000000666 -0.000004036 38 1 -0.000000388 0.000001530 0.000001860 39 1 -0.000000604 0.000002894 0.000000781 40 1 0.000000303 -0.000001604 -0.000000026 41 1 -0.000000722 0.000003479 0.000000909 42 1 0.000000376 -0.000003132 0.000003420 43 1 0.000000833 -0.000003731 -0.000002019 44 1 -0.000000585 0.000001050 0.000006160 45 1 0.000000596 -0.000002371 -0.000002345 46 1 -0.000000318 0.000001945 -0.000000695 47 1 0.000000324 -0.000000970 -0.000002072 48 1 -0.000000598 0.000003371 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006160 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000045 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= -1.68D-11 DEPred=-4.23D-12 R= 3.98D+00 Trust test= 3.98D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00255 0.00387 0.00479 0.00574 Eigenvalues --- 0.00906 0.00980 0.01315 0.01493 0.01511 Eigenvalues --- 0.01631 0.01841 0.01953 0.02092 0.02111 Eigenvalues --- 0.02149 0.02155 0.02186 0.02194 0.02198 Eigenvalues --- 0.02204 0.02212 0.02218 0.02239 0.02264 Eigenvalues --- 0.02273 0.02283 0.02291 0.02317 0.02480 Eigenvalues --- 0.02507 0.02731 0.02840 0.02895 0.04073 Eigenvalues --- 0.04879 0.05147 0.05364 0.05637 0.05686 Eigenvalues --- 0.05726 0.05844 0.06671 0.07043 0.07058 Eigenvalues --- 0.07872 0.08472 0.08696 0.09232 0.12324 Eigenvalues --- 0.13939 0.14766 0.15212 0.15969 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16017 Eigenvalues --- 0.16037 0.16046 0.16103 0.16297 0.17315 Eigenvalues --- 0.17784 0.19850 0.20391 0.20547 0.22065 Eigenvalues --- 0.22444 0.22764 0.23110 0.23767 0.24098 Eigenvalues --- 0.24259 0.24618 0.24920 0.25000 0.25143 Eigenvalues --- 0.25532 0.25972 0.26247 0.27039 0.27884 Eigenvalues --- 0.28281 0.29040 0.29874 0.31165 0.31608 Eigenvalues --- 0.32502 0.33786 0.34138 0.34153 0.34561 Eigenvalues --- 0.34572 0.34620 0.34925 0.35039 0.35233 Eigenvalues --- 0.35468 0.35486 0.35537 0.35627 0.35664 Eigenvalues --- 0.35705 0.35778 0.35927 0.36206 0.36499 Eigenvalues --- 0.37434 0.40143 0.41180 0.42163 0.42512 Eigenvalues --- 0.42882 0.43404 0.44373 0.46036 0.46214 Eigenvalues --- 0.46528 0.46837 0.47354 0.47537 0.47679 Eigenvalues --- 0.48117 0.49438 0.49759 0.50409 0.52406 Eigenvalues --- 0.52913 0.53322 0.55244 0.56553 0.60502 Eigenvalues --- 0.63560 0.66121 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.49424689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25045194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 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D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.396306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551671 2.612933 2 9 0 -3.555100 -0.922792 1.741027 3 9 0 -6.939261 -0.986341 -1.489680 4 8 0 -0.783664 0.305887 -1.222793 5 7 0 -2.202652 2.004553 0.783886 6 7 0 1.568929 -1.037422 0.238782 7 7 0 -1.993807 2.742328 -0.326056 8 7 0 -3.828329 3.466543 0.764714 9 7 0 8.696012 0.782082 -1.730427 10 6 0 -1.506524 -0.179911 -0.117331 11 6 0 -0.867715 -1.538440 0.290337 12 6 0 -1.386786 0.833841 1.046034 13 6 0 -2.976341 -0.397638 -0.489753 14 6 0 -0.783187 -2.491330 -0.904680 15 6 0 0.498401 -1.350276 0.899348 16 6 0 -3.934560 -0.763533 0.453690 17 6 0 -3.420677 -0.238479 -1.802997 18 6 0 2.668653 -0.933057 1.066939 19 6 0 -5.270124 -0.967426 0.153973 20 6 0 -4.752585 -0.434106 -2.157527 21 6 0 -3.305226 2.438827 1.412658 22 6 0 2.415548 -1.174340 2.389863 23 6 0 -5.652263 -0.795299 -1.167862 24 6 0 3.973392 -0.574189 0.479873 25 6 0 -2.992454 3.607959 -0.292972 26 6 0 5.157644 -0.666670 1.223326 27 6 0 4.033518 -0.131382 -0.847768 28 6 0 6.374788 -0.316698 0.660807 29 6 0 5.246251 0.219596 -1.421601 30 6 0 6.420266 0.128641 -0.665906 31 6 0 7.680866 0.490589 -1.255531 32 1 0 -1.519945 -1.970051 1.056752 33 1 0 -0.342290 1.143729 1.130143 34 1 0 -1.717399 0.407343 1.992950 35 1 0 -0.124243 -2.073198 -1.666323 36 1 0 -1.773025 -2.650719 -1.338326 37 1 0 -0.383659 -3.455800 -0.584240 38 1 0 -1.025754 1.241033 -1.342355 39 1 0 -2.695443 0.037618 -2.559359 40 1 0 -5.980281 -1.247140 0.921842 41 1 0 -5.094475 -0.311562 -3.178026 42 1 0 -3.673136 1.985863 2.322835 43 1 0 3.094749 -1.143909 3.228893 44 1 0 -3.114146 4.364722 -1.054529 45 1 0 5.135028 -1.025853 2.246389 46 1 0 3.116498 -0.064127 -1.421040 47 1 0 7.289140 -0.391450 1.238434 48 1 0 5.289831 0.564472 -2.448567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739883 4.679107 0.000000 4 O 4.531819 4.239662 6.295431 0.000000 5 N 4.975187 3.363715 6.045660 2.987600 0.000000 6 N 2.561260 5.340932 8.682136 3.078210 4.876020 7 N 5.885896 4.488159 6.301944 2.864408 1.349036 8 N 7.044492 4.504897 5.881187 4.817667 2.186460 9 N 9.345424 12.847075 15.736806 9.505194 11.251537 10 C 3.802660 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115375 6.351137 2.387084 3.818173 12 C 3.569628 2.875823 6.369685 2.406256 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953372 4.140480 6.364311 2.815247 5.007903 15 C 1.744671 4.161975 7.820404 2.981618 4.308584 16 C 5.224510 1.351514 3.585325 3.725909 3.281895 17 C 6.219248 3.611988 3.610803 2.754416 3.634108 18 C 2.535090 6.260160 9.942392 4.323928 5.695550 19 C 6.535724 2.337101 2.342641 4.862626 4.317272 20 C 7.373145 4.107494 2.352134 4.144111 4.593596 21 C 5.819581 3.386849 5.775946 4.225318 1.341499 22 C 1.715362 6.011064 10.129098 5.047505 5.832005 23 C 7.479767 3.588312 1.340308 4.991882 4.852660 24 C 3.981171 7.641349 11.096621 5.128663 6.699690 25 C 7.008958 4.998142 6.173896 4.080074 2.086701 26 C 4.698799 8.731868 12.401520 6.498347 7.842353 27 C 4.972761 8.057004 11.024739 4.851504 6.790753 28 C 6.074041 10.006843 13.503219 7.428257 8.886835 29 C 6.290231 9.421839 12.245229 6.033809 7.970972 30 C 6.756129 10.315365 13.431260 7.227596 8.942911 31 C 8.189864 11.714262 14.696402 8.466608 10.204667 32 H 2.789595 2.388899 6.068030 3.304289 4.042032 33 H 3.266893 3.868570 7.410850 2.536356 2.078908 34 H 3.216432 2.282514 6.429534 3.350099 2.061162 35 H 4.400097 4.970337 6.903400 2.508306 5.191470 36 H 4.818929 3.955242 5.429831 3.119888 5.134192 37 H 3.892176 4.677717 7.063567 3.836410 5.915738 38 H 5.159670 4.537287 6.320796 0.973346 2.547342 39 H 6.418625 4.489401 4.494741 2.348036 3.910110 40 H 6.953079 2.580265 2.608275 5.832339 4.986283 41 H 8.325529 5.190410 2.590189 4.773601 5.424369 42 H 5.676761 2.968620 5.834109 4.872664 2.128624 43 H 2.451553 6.817854 11.089234 6.079597 6.629731 44 H 7.964974 5.997281 6.592020 4.683333 3.127457 45 H 4.424565 8.705420 12.639154 6.988538 8.072411 46 H 4.904316 7.432778 10.098192 3.922687 6.118373 47 H 6.775134 10.868876 14.499789 8.468416 9.800079 48 H 7.116331 9.899366 12.364270 6.201349 8.286126 6 7 8 9 10 6 N 0.000000 7 N 5.224811 0.000000 8 N 7.049305 2.253827 0.000000 9 N 7.614703 10.958424 13.049566 0.000000 10 C 3.212561 2.969932 4.411962 10.373970 0.000000 11 C 2.488154 4.469116 5.834391 10.046552 1.555593 12 C 3.590200 2.427639 3.601582 10.458214 1.547724 13 C 4.647534 3.294170 4.151080 11.797239 1.531818 14 C 2.992291 5.402924 6.896087 10.062421 2.546721 15 C 1.296247 4.945920 6.476145 8.869245 2.534386 16 C 5.514489 4.082350 4.242825 12.910873 2.561648 17 C 5.450078 3.619741 4.526202 12.159810 2.551252 18 C 1.380626 6.098150 7.852299 6.862654 4.404750 19 C 6.839937 4.972621 4.702325 14.200870 3.854669 20 C 6.787329 4.588559 4.960726 13.510230 3.842386 21 C 6.100794 2.198877 1.322750 12.516130 3.526186 22 C 2.315741 6.492989 7.947634 7.761998 4.759995 23 C 7.360903 5.158270 5.022439 14.445679 4.320819 24 C 2.460518 6.874320 8.790648 5.387768 5.526444 25 C 6.532116 1.322009 1.355502 12.110826 4.072690 26 C 3.739741 8.072491 9.901590 4.831520 6.815088 27 C 2.841777 6.697689 8.795100 4.832428 5.588198 28 C 4.877892 8.964649 10.882431 3.509046 7.920814 29 C 4.226069 7.744859 9.882846 3.508934 6.889172 30 C 5.070861 8.817226 10.872992 2.595999 7.951738 31 C 6.474840 9.976650 12.058161 1.158023 9.281874 32 H 3.328665 4.933885 5.913584 10.941133 2.140853 33 H 3.033926 2.720945 4.204933 9.487074 2.159550 34 H 3.995548 3.302476 3.914498 11.065401 2.200596 35 H 2.751198 5.336747 7.093583 9.271118 2.809735 36 H 4.032202 5.491666 6.787338 11.024455 2.768889 37 H 3.215356 6.409058 7.848838 10.085327 3.494321 38 H 3.797859 2.055207 4.152958 9.740327 1.936726 39 H 5.212502 3.577064 4.908199 11.445812 2.724766 40 H 7.582950 5.776251 5.184051 15.051440 4.715227 41 H 7.523457 5.203280 5.605569 13.909318 4.717900 42 H 6.400217 3.226300 2.155050 13.071873 3.916529 43 H 3.358605 7.323517 8.675105 7.725183 5.770460 44 H 7.265467 2.101903 2.150914 12.360097 4.910854 45 H 4.092393 8.463862 10.135026 5.635983 7.100211 46 H 2.469268 5.932150 8.091587 5.651794 4.804726 47 H 5.842721 9.921759 11.777378 3.488639 8.902052 48 H 4.861380 7.893003 10.093960 3.487858 7.223517 11 12 13 14 15 11 C 0.000000 12 C 2.543271 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060333 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167444 3.064903 1.393609 3.842082 4.493775 17 C 3.548178 3.661088 1.395485 3.583109 4.888552 18 C 3.670899 4.423681 5.880130 4.269742 2.216338 19 C 4.441380 4.372717 2.449588 4.855474 5.829068 20 C 4.722691 4.816545 2.436770 4.643051 6.144649 21 C 4.797887 2.528004 3.431161 6.003098 5.393363 22 C 3.914127 4.505153 6.161811 4.777068 2.434757 23 C 5.056729 5.074420 2.789001 5.162721 6.512452 24 C 4.939840 5.570870 7.019269 5.312011 3.585224 25 C 5.598231 3.473736 4.010460 6.515855 6.179950 26 C 6.159173 6.716586 8.316774 6.568963 4.720257 27 C 5.224670 5.822185 7.024044 5.364070 4.127369 28 C 7.354166 7.855837 9.421994 7.643062 5.971358 29 C 6.588020 7.103781 8.298213 6.631022 5.513020 30 C 7.537123 8.023597 9.412982 7.668833 6.301246 31 C 8.921037 9.361481 10.721540 8.980820 7.721405 32 H 1.095026 2.807073 2.642962 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189099 2.641986 34 H 2.721566 1.089888 2.897714 4.203726 3.032318 35 H 2.160379 4.171543 3.510881 1.090479 2.737329 36 H 2.170091 4.239872 2.691547 1.092352 3.443503 37 H 2.162283 4.697348 4.010398 1.092020 2.722553 38 H 3.227403 2.449603 2.686441 3.765758 3.750089 39 H 3.734343 3.917323 2.133454 3.576348 4.908110 40 H 5.159649 5.044413 3.426063 5.647475 6.479541 41 H 5.603594 5.735991 3.423553 5.339166 6.998869 42 H 4.941877 2.860904 3.751966 6.230081 5.527916 43 H 4.948928 5.362884 7.158448 5.825835 3.494337 44 H 6.457743 4.456822 4.797711 7.243016 7.037708 45 H 6.334178 6.887189 8.583440 6.863099 4.839223 46 H 4.579996 5.212712 6.172618 4.622282 3.727307 47 H 8.291487 8.764134 10.409936 8.611904 6.866474 48 H 7.059689 7.540690 8.549398 6.971590 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633795 6.767490 0.000000 19 C 1.383884 2.789543 7.991175 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401587 4.185897 6.868505 4.128883 4.805706 22 C 6.651420 7.246891 1.368359 8.006970 8.521082 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910261 7.745738 1.475051 9.257615 9.116917 25 C 4.533763 4.154351 7.383652 5.130467 4.786744 26 C 9.125234 9.106568 2.508086 10.486769 10.473629 27 C 8.098374 7.515914 2.484279 9.394690 8.888347 28 C 10.321106 10.100871 3.778926 11.674087 11.479340 29 C 9.421812 8.687402 3.763702 10.699794 10.047171 30 C 10.453319 9.913219 4.266679 11.770250 11.286019 31 C 11.807301 11.138919 5.704639 13.108800 12.500374 32 H 2.765815 3.845685 4.315068 3.985487 4.810476 33 H 4.123062 4.471049 3.658253 5.449168 5.722678 34 H 2.942121 4.210399 4.678848 4.230093 5.210265 35 H 4.552822 3.775097 4.070739 5.569228 4.934517 36 H 3.383050 2.957970 5.335182 4.158141 3.802926 37 H 4.575424 4.589119 4.290365 5.533038 5.540162 38 H 3.962981 2.852509 4.917318 5.013080 4.166518 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655851 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334850 4.694031 7.093354 3.997030 5.205296 43 H 7.566877 8.281938 2.213608 8.913887 9.544527 44 H 5.408031 4.673716 8.124522 5.877119 5.189397 45 H 9.248784 9.498294 2.735456 10.613614 10.840182 46 H 7.329475 6.550645 2.673134 8.580912 7.912128 47 H 11.257251 11.134356 4.655281 12.619149 12.511495 48 H 9.760946 8.771228 4.633783 10.983286 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836458 0.000000 23 C 4.756810 8.825568 0.000000 24 C 7.932631 2.536754 9.768171 0.000000 25 C 2.091380 7.701588 5.218113 8.161535 0.000000 26 C 9.016658 3.022851 11.071966 1.401331 9.327149 27 C 8.097695 3.766676 9.713784 1.400830 7.978392 28 C 10.092615 4.404631 12.174690 2.421930 10.200875 29 C 9.278242 4.948050 10.948608 2.421955 8.979480 30 C 10.209925 5.203196 12.118234 2.791769 10.042112 31 C 11.472100 6.616983 13.395280 4.229745 11.160836 32 H 4.769916 4.230655 4.837872 5.697189 5.924882 33 H 3.245933 3.816544 6.102170 4.690331 3.888580 34 H 2.642889 4.443028 5.188473 5.969749 4.134629 35 H 6.321166 4.869407 5.695656 4.862489 6.510627 36 H 5.984901 5.798554 4.303503 6.374883 6.461488 37 H 6.875303 4.678237 5.931027 5.331032 7.535738 38 H 3.771047 5.621924 5.057834 5.622011 3.251377 39 H 4.681299 7.217054 3.372359 7.354223 4.239346 40 H 4.580739 8.523516 2.163012 9.986180 5.828796 41 H 5.642733 9.388621 2.141469 9.781380 5.301384 42 H 1.081183 6.860280 4.882292 8.271624 3.152297 43 H 7.556083 1.079913 9.796081 2.941718 8.487510 44 H 3.135697 8.551173 5.751583 8.773849 1.080495 45 H 9.161714 2.727308 11.317063 2.161939 9.694149 46 H 7.452058 4.030742 8.802834 2.146602 7.216373 47 H 10.967288 5.068590 13.169407 3.406316 11.137847 48 H 9.607146 5.890278 11.100388 3.406658 9.083261 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152142 8.075714 7.531148 8.391603 33 H 5.790985 4.968474 6.890012 6.212666 7.070245 34 H 7.000860 6.436843 8.233002 7.758017 8.565557 35 H 6.182777 4.661293 7.123078 5.844570 6.977071 36 H 7.650666 6.348515 8.708103 7.583922 8.677961 37 H 6.461624 5.534677 7.555178 6.775367 7.690792 38 H 6.961068 5.265393 7.823504 6.355129 7.558982 39 H 8.745039 6.945287 9.631413 8.024843 9.310725 40 H 11.157115 10.229985 12.392804 11.561923 12.577252 41 H 11.162614 9.422463 12.094654 10.502274 11.793803 42 H 9.285878 8.598137 10.441500 9.833411 10.689182 43 H 2.916435 4.304145 4.247117 5.302377 5.277111 44 H 9.946157 8.446704 10.719047 9.338793 10.440327 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395777 3.329848 0.000000 34 H 9.944191 2.562705 1.782589 0.000000 35 H 8.225659 3.061660 4.268066 4.699097 0.000000 36 H 9.962465 2.502750 4.747440 4.522416 1.777525 37 H 9.003398 2.488263 4.908818 4.831630 1.774765 38 H 8.739332 4.038688 2.567068 3.506804 3.449899 39 H 10.467709 4.299859 4.513672 4.670845 3.444434 40 H 13.942294 4.520553 6.127527 4.696461 6.455552 41 H 12.944062 5.784565 6.577344 6.217754 5.485600 42 H 11.998079 4.678510 3.636790 2.534849 6.707011 43 H 6.619223 5.166827 4.631552 5.204873 5.932000 44 H 11.470902 6.865008 4.778156 5.186414 7.124649 45 H 4.587410 6.826083 5.996174 7.005286 6.638236 46 H 4.600930 5.591833 4.464378 5.936680 3.820855 47 H 2.674192 8.951255 7.785064 9.073318 8.137821 48 H 2.673171 8.067472 6.698021 8.297772 6.073006 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962849 4.800757 0.000000 39 H 3.093370 4.631352 2.391060 0.000000 40 H 4.977891 6.202310 5.988734 4.955757 0.000000 41 H 4.459617 6.229426 4.725964 2.502005 4.297544 42 H 6.205838 6.991670 4.582251 5.346715 4.211650 43 H 6.842893 5.655452 6.600212 8.272013 9.364257 44 H 7.148117 8.296825 3.768509 4.600397 6.604072 45 H 7.950570 6.661307 7.481517 9.248917 11.196137 46 H 5.532155 4.945177 4.343718 5.923241 9.467840 47 H 9.688489 8.460746 8.857930 10.691081 13.300750 48 H 7.839261 7.199082 6.447329 8.003402 11.901975 41 42 43 44 45 41 H 0.000000 42 H 6.128445 0.000000 43 H 10.430954 7.511370 0.000000 44 H 5.504414 4.168697 9.340402 0.000000 45 H 11.600742 9.309137 2.267595 10.392461 0.000000 46 H 8.400494 8.019862 4.773707 7.653102 4.295278 47 H 13.147829 11.269385 4.703301 11.666499 2.461430 48 H 10.446690 10.252873 6.322223 9.328026 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555278728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000658 -0.000003133 -0.000002078 2 9 0.000000468 -0.000002429 -0.000000280 3 9 -0.000000338 0.000001269 0.000000499 4 8 -0.000000287 0.000001428 0.000000554 5 7 0.000000054 -0.000001065 0.000002830 6 7 0.000000239 -0.000000185 -0.000001505 7 7 -0.000000363 0.000000231 0.000004281 8 7 -0.000000368 -0.000001118 0.000005062 9 7 -0.000000438 0.000002752 -0.000000976 10 6 -0.000000037 0.000000070 0.000000376 11 6 0.000000280 -0.000000472 -0.000001526 12 6 0.000000095 -0.000001233 0.000001465 13 6 -0.000000141 0.000000305 0.000000203 14 6 -0.000000032 0.000001015 -0.000002740 15 6 0.000000173 -0.000001113 -0.000001546 16 6 0.000000216 -0.000000868 0.000000232 17 6 -0.000000367 0.000001918 0.000000629 18 6 0.000000358 -0.000001106 -0.000001595 19 6 0.000000078 -0.000000611 0.000000113 20 6 -0.000000528 0.000002241 0.000000657 21 6 0.000000452 -0.000002282 0.000003927 22 6 0.000000677 -0.000002758 -0.000001965 23 6 -0.000000108 0.000000997 0.000000459 24 6 0.000000031 -0.000000328 -0.000001540 25 6 -0.000000117 0.000000050 0.000005117 26 6 0.000000426 -0.000001134 -0.000001948 27 6 -0.000000133 0.000001389 -0.000001013 28 6 0.000000211 -0.000000306 -0.000002018 29 6 -0.000000191 0.000002131 -0.000000704 30 6 -0.000000075 0.000001281 -0.000001228 31 6 -0.000000646 0.000002026 -0.000000925 32 1 0.000000386 -0.000001457 -0.000001930 33 1 0.000000167 -0.000001473 0.000001607 34 1 0.000000436 -0.000002592 0.000000982 35 1 -0.000000225 0.000002011 -0.000002419 36 1 -0.000000132 0.000001489 -0.000002742 37 1 0.000000111 0.000000662 -0.000004041 38 1 -0.000000396 0.000001533 0.000001878 39 1 -0.000000602 0.000002925 0.000000790 40 1 0.000000310 -0.000001608 -0.000000013 41 1 -0.000000709 0.000003491 0.000000914 42 1 0.000000292 -0.000003157 0.000003450 43 1 0.000000855 -0.000003746 -0.000002014 44 1 -0.000000622 0.000001062 0.000006185 45 1 0.000000591 -0.000002464 -0.000002292 46 1 -0.000000330 0.000001993 -0.000000702 47 1 0.000000269 -0.000001035 -0.000002064 48 1 -0.000000647 0.000003405 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000092 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= 1.50D-11 DEPred=-1.40D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00184 0.00240 0.00313 0.00486 0.00595 Eigenvalues --- 0.00916 0.00981 0.01295 0.01492 0.01514 Eigenvalues --- 0.01649 0.01841 0.01961 0.02091 0.02111 Eigenvalues --- 0.02149 0.02157 0.02188 0.02193 0.02198 Eigenvalues --- 0.02204 0.02212 0.02217 0.02239 0.02265 Eigenvalues --- 0.02273 0.02284 0.02291 0.02318 0.02477 Eigenvalues --- 0.02507 0.02768 0.02888 0.02905 0.04073 Eigenvalues --- 0.04893 0.05161 0.05370 0.05636 0.05700 Eigenvalues --- 0.05726 0.05876 0.06663 0.06969 0.07093 Eigenvalues --- 0.07902 0.08431 0.08736 0.09240 0.12360 Eigenvalues --- 0.14111 0.14989 0.15233 0.15964 0.15991 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16016 Eigenvalues --- 0.16033 0.16046 0.16108 0.16280 0.17323 Eigenvalues --- 0.17734 0.20021 0.20597 0.20827 0.22060 Eigenvalues --- 0.22444 0.22759 0.23071 0.23734 0.24090 Eigenvalues --- 0.24251 0.24573 0.24915 0.25001 0.25170 Eigenvalues --- 0.25501 0.25971 0.26265 0.26981 0.27853 Eigenvalues --- 0.28418 0.29111 0.29945 0.31154 0.31683 Eigenvalues --- 0.32533 0.33862 0.34097 0.34126 0.34559 Eigenvalues --- 0.34573 0.34606 0.34934 0.35061 0.35189 Eigenvalues --- 0.35466 0.35488 0.35533 0.35620 0.35676 Eigenvalues --- 0.35707 0.35777 0.35935 0.36207 0.36464 Eigenvalues --- 0.37415 0.40092 0.41012 0.42200 0.42529 Eigenvalues --- 0.42996 0.43497 0.44386 0.46031 0.46257 Eigenvalues --- 0.46464 0.46833 0.47335 0.47551 0.47698 Eigenvalues --- 0.48123 0.49336 0.49743 0.50255 0.52335 Eigenvalues --- 0.52917 0.53299 0.55280 0.56555 0.60516 Eigenvalues --- 0.63452 0.66022 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.46446186D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30098 0.69902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 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0.00000 -0.00000 -0.00410 D25 3.13225 0.00000 -0.00000 0.00000 0.00000 3.13225 D26 0.01606 -0.00000 0.00000 -0.00000 -0.00000 0.01606 D27 -3.13302 0.00000 0.00000 -0.00000 0.00000 -3.13302 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13962 0.00000 0.00000 -0.00000 0.00000 3.13962 D30 -0.92775 0.00000 -0.00000 0.00000 -0.00000 -0.92775 D31 1.22534 -0.00000 -0.00000 0.00000 -0.00000 1.22534 D32 -3.00829 0.00000 -0.00000 0.00000 -0.00000 -3.00829 D33 -2.99382 -0.00000 -0.00000 0.00000 -0.00000 -2.99382 D34 -0.84073 -0.00000 -0.00000 0.00000 -0.00000 -0.84073 D35 1.20882 -0.00000 -0.00000 0.00000 -0.00000 1.20882 D36 1.16619 -0.00000 -0.00000 0.00000 -0.00000 1.16619 D37 -2.96391 -0.00000 -0.00000 0.00000 -0.00000 -2.96391 D38 -0.91435 0.00000 -0.00000 0.00000 -0.00000 -0.91435 D39 1.29074 -0.00000 -0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 -0.00000 -0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 -0.00000 -0.00000 0.00000 -0.00000 -2.90089 D42 -2.94472 0.00000 -0.00000 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3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.746586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551664 2.612939 2 9 0 -3.555099 -0.922787 1.741031 3 9 0 -6.939261 -0.986348 -1.489675 4 8 0 -0.783664 0.305880 -1.222794 5 7 0 -2.202651 2.004556 0.783875 6 7 0 1.568929 -1.037421 0.238786 7 7 0 -1.993803 2.742327 -0.326069 8 7 0 -3.828330 3.466545 0.764690 9 7 0 8.696010 0.782088 -1.730426 10 6 0 -1.506523 -0.179913 -0.117330 11 6 0 -0.867715 -1.538439 0.290345 12 6 0 -1.386787 0.833845 1.046031 13 6 0 -2.976341 -0.397641 -0.489751 14 6 0 -0.783188 -2.491336 -0.904667 15 6 0 0.498401 -1.350273 0.899354 16 6 0 -3.934560 -0.763533 0.453693 17 6 0 -3.420678 -0.238486 -1.802996 18 6 0 2.668654 -0.933055 1.066942 19 6 0 -5.270124 -0.967428 0.153977 20 6 0 -4.752585 -0.434115 -2.157525 21 6 0 -3.305229 2.438832 1.412640 22 6 0 2.415550 -1.174335 2.389866 23 6 0 -5.652263 -0.795305 -1.167859 24 6 0 3.973392 -0.574188 0.479874 25 6 0 -2.992450 3.607958 -0.292993 26 6 0 5.157651 -0.666717 1.223311 27 6 0 4.033510 -0.131331 -0.847751 28 6 0 6.374795 -0.316744 0.660792 29 6 0 5.246243 0.219649 -1.421583 30 6 0 6.420265 0.128646 -0.665904 31 6 0 7.680864 0.490594 -1.255530 32 1 0 -1.519944 -1.970047 1.056762 33 1 0 -0.342291 1.143734 1.130140 34 1 0 -1.717401 0.407352 1.992948 35 1 0 -0.124244 -2.073207 -1.666313 36 1 0 -1.773026 -2.650726 -1.338313 37 1 0 -0.383660 -3.455804 -0.584223 38 1 0 -1.025752 1.241027 -1.342360 39 1 0 -2.695443 0.037608 -2.559359 40 1 0 -5.980280 -1.247138 0.921848 41 1 0 -5.094475 -0.311575 -3.178024 42 1 0 -3.673143 1.985871 2.322818 43 1 0 3.094753 -1.143900 3.228895 44 1 0 -3.114140 4.364718 -1.054553 45 1 0 5.135039 -1.025943 2.246359 46 1 0 3.116486 -0.064039 -1.421010 47 1 0 7.289151 -0.391534 1.238405 48 1 0 5.289817 0.564564 -2.448537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444222 0.000000 3 F 8.739885 4.679107 0.000000 4 O 4.531820 4.239662 6.295431 0.000000 5 N 4.975192 3.363719 6.045660 2.987599 0.000000 6 N 2.561260 5.340931 8.682136 3.078208 4.876019 7 N 5.885899 4.488164 6.301948 2.864407 1.349036 8 N 7.044499 4.504901 5.881183 4.817664 2.186460 9 N 9.345422 12.847074 15.736805 9.505193 11.251532 10 C 3.802662 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115373 6.351137 2.387084 3.818173 12 C 3.569632 2.875824 6.369684 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826883 14 C 3.953371 4.140477 6.364311 2.815248 5.007903 15 C 1.744671 4.161974 7.820404 2.981618 4.308584 16 C 5.224512 1.351514 3.585325 3.725909 3.281897 17 C 6.219249 3.611988 3.610803 2.754416 3.634106 18 C 2.535089 6.260160 9.942392 4.323928 5.695551 19 C 6.535726 2.337101 2.342641 4.862626 4.317273 20 C 7.373147 4.107494 2.352134 4.144111 4.593595 21 C 5.819588 3.386851 5.775940 4.225316 1.341499 22 C 1.715363 6.011067 10.129100 5.047506 5.832010 23 C 7.479769 3.588312 1.340308 4.991882 4.852660 24 C 3.981170 7.641349 11.096621 5.128662 6.699690 25 C 7.008962 4.998147 6.173897 4.080072 2.086701 26 C 4.698799 8.731874 12.401521 6.498353 7.842376 27 C 4.972760 8.056996 11.024737 4.851492 6.790724 28 C 6.074041 10.006848 13.503220 7.428263 8.886854 29 C 6.290229 9.421832 12.245227 6.033799 7.970945 30 C 6.756127 10.315364 13.431260 7.227595 8.942907 31 C 8.189863 11.714260 14.696402 8.466606 10.204662 32 H 2.789594 2.388898 6.068031 3.304289 4.042032 33 H 3.266896 3.868570 7.410849 2.536357 2.078908 34 H 3.216439 2.282513 6.429532 3.350099 2.061162 35 H 4.400096 4.970335 6.903400 2.508306 5.191469 36 H 4.818927 3.955239 5.429830 3.119888 5.134191 37 H 3.892174 4.677714 7.063566 3.836410 5.915738 38 H 5.159671 4.537288 6.320798 0.973346 2.547340 39 H 6.418627 4.489401 4.494742 2.348036 3.910107 40 H 6.953081 2.580265 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773601 5.424366 42 H 5.676770 2.968620 5.834099 4.872661 2.128624 43 H 2.451554 6.817857 11.089236 6.079598 6.629736 44 H 7.964978 5.997286 6.592024 4.683331 3.127457 45 H 4.424566 8.705430 12.639155 6.988550 8.072453 46 H 4.904314 7.432765 10.098188 3.922664 6.118319 47 H 6.775134 10.868884 14.499791 8.468426 9.800111 48 H 7.116329 9.899355 12.364267 6.201333 8.286081 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049304 2.253827 0.000000 9 N 7.614703 10.958415 13.049560 0.000000 10 C 3.212561 2.969933 4.411961 10.373968 0.000000 11 C 2.488154 4.469117 5.834390 10.046552 1.555593 12 C 3.590200 2.427639 3.601582 10.458211 1.547724 13 C 4.647533 3.294173 4.151077 11.797238 1.531818 14 C 2.992292 5.402924 6.896084 10.062425 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514489 4.082355 4.242825 12.910872 2.561648 17 C 5.450077 3.619742 4.526196 12.159809 2.551252 18 C 1.380626 6.098149 7.852301 6.862653 4.404751 19 C 6.839937 4.972626 4.702324 14.200869 3.854669 20 C 6.787329 4.588562 4.960719 13.510229 3.842386 21 C 6.100793 2.198877 1.322750 12.516126 3.526184 22 C 2.315741 6.492992 7.947641 7.761996 4.759997 23 C 7.360903 5.158274 5.022434 14.445678 4.320819 24 C 2.460518 6.874317 8.790648 5.387767 5.526444 25 C 6.532114 1.322009 1.355502 12.110816 4.072689 26 C 3.739737 8.072512 9.901618 4.831520 6.815095 27 C 2.841782 6.697654 8.795067 4.832428 5.588188 28 C 4.877890 8.964666 10.882455 3.509046 7.920819 29 C 4.226073 7.744826 9.882813 3.508934 6.889164 30 C 5.070861 8.817219 10.872988 2.595999 7.951736 31 C 6.474840 9.976641 12.058155 1.158023 9.281873 32 H 3.328665 4.933886 5.913584 10.941133 2.140853 33 H 3.033926 2.720944 4.204934 9.487071 2.159550 34 H 3.995550 3.302476 3.914498 11.065400 2.200596 35 H 2.751198 5.336748 7.093580 9.271122 2.809735 36 H 4.032203 5.491667 6.787334 11.024459 2.768888 37 H 3.215358 6.409059 7.848836 10.085333 3.494321 38 H 3.797857 2.055206 4.152955 9.740322 1.936726 39 H 5.212502 3.577064 4.908191 11.445811 2.724766 40 H 7.582949 5.776256 5.184052 15.051439 4.715226 41 H 7.523457 5.203281 5.605561 13.909318 4.717900 42 H 6.400218 3.226300 2.155050 13.071872 3.916526 43 H 3.358605 7.323519 8.675113 7.725178 5.770462 44 H 7.265464 2.101903 2.150913 12.360085 4.910854 45 H 4.092386 8.463902 10.135076 5.635984 7.100222 46 H 2.469276 5.932085 8.091524 5.651793 4.804708 47 H 5.842718 9.921789 11.777417 3.488639 8.902061 48 H 4.861385 7.892949 10.093905 3.487858 7.223504 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060332 0.000000 15 C 1.507505 2.888913 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842081 4.493775 17 C 3.548178 3.661087 1.395485 3.583109 4.888552 18 C 3.670899 4.423683 5.880130 4.269742 2.216338 19 C 4.441380 4.372717 2.449588 4.855473 5.829068 20 C 4.722692 4.816544 2.436770 4.643051 6.144649 21 C 4.797886 2.528004 3.431157 6.003095 5.393364 22 C 3.914127 4.505158 6.161813 4.777067 2.434757 23 C 5.056729 5.074419 2.789001 5.162720 6.512452 24 C 4.939840 5.570871 7.019268 5.312012 3.585224 25 C 5.598230 3.473735 4.010461 6.515855 6.179950 26 C 6.159169 6.716605 8.316779 6.568949 4.720255 27 C 5.224675 5.822164 7.024037 5.364089 4.127371 28 C 7.354163 7.855852 9.421997 7.643051 5.971356 29 C 6.588024 7.103762 8.298208 6.631039 5.513022 30 C 7.537124 8.023595 9.412981 7.668836 6.301246 31 C 8.921038 9.361479 10.721539 8.980823 7.721405 32 H 1.095026 2.807073 2.642963 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189100 2.641987 34 H 2.721567 1.089888 2.897712 4.203726 3.032321 35 H 2.160379 4.171544 3.510880 1.090479 2.737329 36 H 2.170091 4.239872 2.691546 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722553 38 H 3.227403 2.449602 2.686442 3.765759 3.750087 39 H 3.734344 3.917321 2.133453 3.576350 4.908111 40 H 5.159649 5.044413 3.426063 5.647473 6.479541 41 H 5.603595 5.735990 3.423553 5.339167 6.998869 42 H 4.941875 2.860904 3.751960 6.230078 5.527918 43 H 4.948928 5.362888 7.158450 5.825834 3.494337 44 H 6.457743 4.456822 4.797713 7.243015 7.037707 45 H 6.334170 6.887221 8.583446 6.863072 4.839218 46 H 4.580005 5.212672 6.172606 4.622319 3.727312 47 H 8.291482 8.764158 10.409942 8.611887 6.866471 48 H 7.059695 7.540660 8.549389 6.971617 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633795 6.767490 0.000000 19 C 1.383884 2.789543 7.991175 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401585 4.185890 6.868508 4.128880 4.805699 22 C 6.651422 7.246893 1.368359 8.006972 8.521083 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910261 7.745738 1.475051 9.257615 9.116917 25 C 4.533767 4.154349 7.383652 5.130471 4.786743 26 C 9.125238 9.106571 2.508085 10.486772 10.473631 27 C 8.098369 7.515909 2.484279 9.394686 8.888344 28 C 10.321109 10.100874 3.778925 11.674090 11.479341 29 C 9.421807 8.687398 3.763701 10.699790 10.047168 30 C 10.453318 9.913219 4.266679 11.770249 11.286019 31 C 11.807300 11.138918 5.704638 13.108799 12.500374 32 H 2.765815 3.845686 4.315068 3.985488 4.810478 33 H 4.123062 4.471049 3.658256 5.449168 5.722678 34 H 2.942120 4.210397 4.678853 4.230091 5.210263 35 H 4.552821 3.775097 4.070738 5.569227 4.934517 36 H 3.383048 2.957970 5.335182 4.158139 3.802926 37 H 4.575421 4.589119 4.290365 5.533036 5.540162 38 H 3.962982 2.852510 4.917316 5.013082 4.166519 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655851 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334845 4.694022 7.093359 3.997023 5.205286 43 H 7.566879 8.281940 2.213607 8.913889 9.544529 44 H 5.408036 4.673716 8.124521 5.877124 5.189397 45 H 9.248791 9.498297 2.735454 10.613619 10.840184 46 H 7.329464 6.550637 2.673134 8.580904 7.912123 47 H 11.257257 11.134360 4.655281 12.619153 12.511498 48 H 9.760938 8.771222 4.633783 10.983280 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836465 0.000000 23 C 4.756805 8.825570 0.000000 24 C 7.932633 2.536753 9.768171 0.000000 25 C 2.091380 7.701592 5.218115 8.161533 0.000000 26 C 9.016685 3.022854 11.071968 1.401331 9.327174 27 C 8.097666 3.766672 9.713781 1.400830 7.978355 28 C 10.092637 4.404631 12.174691 2.421930 10.200895 29 C 9.278215 4.948046 10.948605 2.421955 8.979444 30 C 10.209923 5.203194 12.118233 2.791768 10.042105 31 C 11.472096 6.616981 13.395279 4.229744 11.160827 32 H 4.769916 4.230655 4.837873 5.697189 5.924883 33 H 3.245934 3.816548 6.102170 4.690332 3.888580 34 H 2.642889 4.443036 5.188470 5.969752 4.134628 35 H 6.321164 4.869406 5.695656 4.862489 6.510626 36 H 5.984897 5.798553 4.303501 6.374883 6.461487 37 H 6.875301 4.678236 5.931026 5.331034 7.535737 38 H 3.771045 5.621925 5.057836 5.622008 3.251374 39 H 4.681292 7.217055 3.372359 7.354223 4.239342 40 H 4.580737 8.523517 2.163012 9.986180 5.828801 41 H 5.642725 9.388623 2.141469 9.781380 5.301382 42 H 1.081183 6.860290 4.882282 8.271628 3.152297 43 H 7.556091 1.079913 9.796084 2.941716 8.487514 44 H 3.135697 8.551176 5.751586 8.773846 1.080495 45 H 9.161762 2.727313 11.317066 2.161938 9.694196 46 H 7.452003 4.030737 8.802829 2.146602 7.216306 47 H 10.967325 5.068592 13.169410 3.406316 11.137883 48 H 9.607101 5.890273 11.100383 3.406658 9.083202 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805636 6.152146 8.075711 7.531152 8.391603 33 H 5.791008 4.968448 6.890031 6.212643 7.070243 34 H 7.000879 6.436827 8.233018 7.758002 8.565558 35 H 6.182762 4.661314 7.123067 5.844588 6.977074 36 H 7.650653 6.348533 8.708092 7.583939 8.677964 37 H 6.461603 5.534706 7.555162 6.775392 7.690796 38 H 6.961079 5.265372 7.823513 6.355109 7.558978 39 H 8.745041 6.945283 9.631415 8.024840 9.310724 40 H 11.157118 10.229981 12.392807 11.561919 12.577251 41 H 11.162614 9.422461 12.094655 10.502273 11.793802 42 H 9.285906 8.598113 10.441523 9.833388 10.689182 43 H 2.916439 4.304138 4.247118 5.302369 5.277107 44 H 9.946182 8.446664 10.719066 9.338754 10.440318 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395774 3.329847 0.000000 34 H 9.944191 2.562705 1.782589 0.000000 35 H 8.225663 3.061660 4.268068 4.699098 0.000000 36 H 9.962469 2.502750 4.747440 4.522415 1.777525 37 H 9.003403 2.488262 4.908819 4.831630 1.774765 38 H 8.739328 4.038688 2.567068 3.506803 3.449900 39 H 10.467708 4.299861 4.513672 4.670843 3.444436 40 H 13.942293 4.520552 6.127526 4.696459 6.455550 41 H 12.944062 5.784567 6.577344 6.217752 5.485601 42 H 11.998079 4.678509 3.636791 2.534849 6.707009 43 H 6.619218 5.166828 4.631556 5.204880 5.931999 44 H 11.470891 6.865009 4.778156 5.186414 7.124648 45 H 4.587411 6.826074 5.996215 7.005319 6.638209 46 H 4.600929 5.591842 4.464327 5.936647 3.820897 47 H 2.674192 8.951249 7.785093 9.073343 8.137803 48 H 2.673171 8.067479 6.697985 8.297747 6.073036 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962849 4.800758 0.000000 39 H 3.093372 4.631353 2.391061 0.000000 40 H 4.977889 6.202307 5.988735 4.955757 0.000000 41 H 4.459618 6.229427 4.725965 2.502005 4.297544 42 H 6.205832 6.991667 4.582248 5.346707 4.211645 43 H 6.842893 5.655451 6.600212 8.272014 9.364259 44 H 7.148116 8.296825 3.768507 4.600394 6.604078 45 H 7.950545 6.661266 7.481538 9.248920 11.196142 46 H 5.532189 4.945230 4.343675 5.923232 9.467833 47 H 9.688472 8.460719 8.857946 10.691085 13.300755 48 H 7.839288 7.199123 6.447297 8.003396 11.901968 41 42 43 44 45 41 H 0.000000 42 H 6.128434 0.000000 43 H 10.430956 7.511382 0.000000 44 H 5.504413 4.168697 9.340404 0.000000 45 H 11.600742 9.309186 2.267611 10.392507 0.000000 46 H 8.400491 8.019815 4.773697 7.653031 4.295278 47 H 13.147830 11.269423 4.703305 11.666536 2.461431 48 H 10.446688 10.252833 6.322213 9.327961 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555808999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2016 933. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000739 -0.000003165 -0.000001978 2 9 0.000000497 -0.000002438 -0.000000156 3 9 -0.000000273 0.000001278 0.000000513 4 8 -0.000000288 0.000001400 0.000000663 5 7 -0.000000072 -0.000001153 0.000003191 6 7 0.000000019 -0.000000190 -0.000001544 7 7 -0.000000206 0.000000336 0.000003818 8 7 -0.000000022 -0.000001404 0.000005306 9 7 -0.000000516 0.000002730 -0.000000931 10 6 -0.000000027 0.000000023 0.000000184 11 6 0.000000203 -0.000000438 -0.000001570 12 6 0.000000229 -0.000001493 0.000001425 13 6 -0.000000058 0.000000369 0.000000299 14 6 -0.000000020 0.000001047 -0.000002757 15 6 0.000000408 -0.000001059 -0.000001682 16 6 0.000000132 -0.000000859 0.000000067 17 6 -0.000000397 0.000001917 0.000000603 18 6 0.000000251 -0.000001133 -0.000001701 19 6 0.000000080 -0.000000616 0.000000136 20 6 -0.000000487 0.000002255 0.000000675 21 6 0.000000018 -0.000001921 0.000003863 22 6 0.000000609 -0.000002793 -0.000001779 23 6 -0.000000197 0.000000982 0.000000454 24 6 0.000000230 -0.000000302 -0.000001493 25 6 -0.000000347 0.000000119 0.000005195 26 6 0.000000380 -0.000001109 -0.000001883 27 6 -0.000000186 0.000001326 -0.000001058 28 6 0.000000119 -0.000000336 -0.000001767 29 6 -0.000000290 0.000002095 -0.000000837 30 6 -0.000000181 0.000001279 -0.000001253 31 6 -0.000000302 0.000002116 -0.000001082 32 1 0.000000376 -0.000001448 -0.000001921 33 1 0.000000200 -0.000001426 0.000001593 34 1 0.000000417 -0.000002585 0.000001021 35 1 -0.000000243 0.000001999 -0.000002391 36 1 -0.000000111 0.000001485 -0.000002726 37 1 0.000000116 0.000000665 -0.000004037 38 1 -0.000000419 0.000001542 0.000001879 39 1 -0.000000601 0.000002920 0.000000784 40 1 0.000000309 -0.000001604 -0.000000030 41 1 -0.000000712 0.000003489 0.000000912 42 1 0.000000408 -0.000003128 0.000003337 43 1 0.000000840 -0.000003747 -0.000002005 44 1 -0.000000576 0.000001029 0.000006182 45 1 0.000000592 -0.000002358 -0.000002336 46 1 -0.000000337 0.000001925 -0.000000708 47 1 0.000000318 -0.000000964 -0.000002042 48 1 -0.000000619 0.000003344 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001692 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 0.000000039 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= -3.41D-11 DEPred=-3.75D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00267 0.00361 0.00466 0.00578 Eigenvalues --- 0.00904 0.00980 0.01323 0.01504 0.01512 Eigenvalues --- 0.01639 0.01841 0.01952 0.02092 0.02111 Eigenvalues --- 0.02149 0.02155 0.02186 0.02194 0.02199 Eigenvalues --- 0.02204 0.02212 0.02218 0.02239 0.02271 Eigenvalues --- 0.02275 0.02284 0.02294 0.02318 0.02487 Eigenvalues --- 0.02509 0.02740 0.02842 0.02899 0.04072 Eigenvalues --- 0.04883 0.05162 0.05364 0.05638 0.05702 Eigenvalues --- 0.05727 0.05838 0.06687 0.07103 0.07156 Eigenvalues --- 0.07878 0.08469 0.08744 0.09240 0.12363 Eigenvalues --- 0.14014 0.14893 0.15209 0.15969 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16019 Eigenvalues --- 0.16033 0.16046 0.16103 0.16289 0.17317 Eigenvalues --- 0.17806 0.19928 0.20485 0.20627 0.22060 Eigenvalues --- 0.22442 0.22762 0.23115 0.23751 0.24096 Eigenvalues --- 0.24265 0.24642 0.24917 0.25001 0.25157 Eigenvalues --- 0.25543 0.25977 0.26268 0.27079 0.27894 Eigenvalues --- 0.28412 0.29077 0.29925 0.31150 0.31620 Eigenvalues --- 0.32506 0.33818 0.34129 0.34183 0.34559 Eigenvalues --- 0.34573 0.34632 0.34931 0.35035 0.35205 Eigenvalues --- 0.35465 0.35486 0.35535 0.35626 0.35672 Eigenvalues --- 0.35708 0.35785 0.35931 0.36215 0.36499 Eigenvalues --- 0.37409 0.40140 0.41182 0.42198 0.42568 Eigenvalues --- 0.42943 0.43456 0.44407 0.46030 0.46200 Eigenvalues --- 0.46522 0.46869 0.47353 0.47531 0.47672 Eigenvalues --- 0.48133 0.49312 0.49781 0.50464 0.52371 Eigenvalues --- 0.52920 0.53325 0.55258 0.56575 0.60600 Eigenvalues --- 0.63549 0.66067 1.30205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.73492747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58117 0.41883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 -0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.063296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551663 2.612942 2 9 0 -3.555102 -0.922798 1.741028 3 9 0 -6.939256 -0.986343 -1.489686 4 8 0 -0.783660 0.305887 -1.222784 5 7 0 -2.202656 2.004556 0.783883 6 7 0 1.568930 -1.037418 0.238788 7 7 0 -1.993798 2.742335 -0.326054 8 7 0 -3.828347 3.466530 0.764682 9 7 0 8.696010 0.782078 -1.730438 10 6 0 -1.506523 -0.179909 -0.117324 11 6 0 -0.867714 -1.538436 0.290350 12 6 0 -1.386791 0.833846 1.046040 13 6 0 -2.976339 -0.397638 -0.489750 14 6 0 -0.783188 -2.491331 -0.904663 15 6 0 0.498403 -1.350270 0.899358 16 6 0 -3.934559 -0.763537 0.453690 17 6 0 -3.420673 -0.238476 -1.802994 18 6 0 2.668656 -0.933054 1.066942 19 6 0 -5.270122 -0.967431 0.153970 20 6 0 -4.752580 -0.434104 -2.157528 21 6 0 -3.305247 2.438819 1.412635 22 6 0 2.415554 -1.174335 2.389867 23 6 0 -5.652259 -0.795301 -1.167866 24 6 0 3.973394 -0.574188 0.479872 25 6 0 -2.992453 3.607956 -0.292988 26 6 0 5.157652 -0.666702 1.223313 27 6 0 4.033513 -0.131349 -0.847759 28 6 0 6.374795 -0.316732 0.660791 29 6 0 5.246245 0.219627 -1.421593 30 6 0 6.420266 0.128640 -0.665911 31 6 0 7.680864 0.490586 -1.255540 32 1 0 -1.519942 -1.970044 1.056767 33 1 0 -0.342296 1.143735 1.130154 34 1 0 -1.717409 0.407350 1.992955 35 1 0 -0.124244 -2.073203 -1.666309 36 1 0 -1.773026 -2.650722 -1.338308 37 1 0 -0.383660 -3.455801 -0.584220 38 1 0 -1.025747 1.241034 -1.342347 39 1 0 -2.695437 0.037625 -2.559354 40 1 0 -5.980280 -1.247147 0.921837 41 1 0 -5.094467 -0.311558 -3.178027 42 1 0 -3.673171 1.985850 2.322804 43 1 0 3.094758 -1.143903 3.228895 44 1 0 -3.114138 4.364720 -1.054545 45 1 0 5.135040 -1.025913 2.246366 46 1 0 3.116489 -0.064070 -1.421020 47 1 0 7.289151 -0.391509 1.238407 48 1 0 5.289820 0.564528 -2.448552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531817 4.239662 6.295431 0.000000 5 N 4.975195 3.363723 6.045657 2.987598 0.000000 6 N 2.561260 5.340933 8.682134 3.078205 4.876023 7 N 5.885897 4.488172 6.301955 2.864409 1.349036 8 N 7.044505 4.504899 5.881158 4.817656 2.186460 9 N 9.345423 12.847078 15.736798 9.505189 11.251542 10 C 3.802662 2.863918 5.661122 1.407328 2.463466 11 C 2.834566 3.115370 6.351138 2.387084 3.818173 12 C 3.569634 2.875826 6.369683 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826882 14 C 3.953371 4.140469 6.364307 2.815250 5.007902 15 C 1.744671 4.161975 7.820405 2.981615 4.308586 16 C 5.224517 1.351514 3.585325 3.725909 3.281898 17 C 6.219252 3.611988 3.610803 2.754416 3.634101 18 C 2.535089 6.260165 9.942392 4.323923 5.695557 19 C 6.535732 2.337101 2.342641 4.862627 4.317273 20 C 7.373151 4.107494 2.352134 4.144111 4.593590 21 C 5.819595 3.386847 5.775917 4.225309 1.341499 22 C 1.715363 6.011073 10.129104 5.047502 5.832015 23 C 7.479774 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641354 11.096619 5.128658 6.699697 25 C 7.008963 4.998152 6.173891 4.080068 2.086701 26 C 4.698799 8.731878 12.401520 6.498346 7.842376 27 C 4.972760 8.057002 11.024733 4.851492 6.790740 28 C 6.074041 10.006851 13.503218 7.428256 8.886856 29 C 6.290230 9.421837 12.245221 6.033798 7.970962 30 C 6.756128 10.315369 13.431255 7.227591 8.942916 31 C 8.189863 11.714265 14.696396 8.466602 10.204672 32 H 2.789594 2.388893 6.068035 3.304290 4.042031 33 H 3.266894 3.868571 7.410849 2.536358 2.078908 34 H 3.216445 2.282515 6.429530 3.350099 2.061162 35 H 4.400095 4.970328 6.903394 2.508308 5.191470 36 H 4.818927 3.955227 5.429825 3.119892 5.134188 37 H 3.892174 4.677705 7.063563 3.836412 5.915738 38 H 5.159667 4.537290 6.320800 0.973346 2.547339 39 H 6.418628 4.489401 4.494742 2.348036 3.910101 40 H 6.953088 2.580265 2.608275 5.832339 4.986286 41 H 8.325534 5.190410 2.590189 4.773601 5.424361 42 H 5.676782 2.968608 5.834066 4.872653 2.128624 43 H 2.451553 6.817864 11.089241 6.079594 6.629742 44 H 7.964977 5.997293 6.592022 4.683328 3.127458 45 H 4.424566 8.705433 12.639157 6.988541 8.072446 46 H 4.904315 7.432771 10.098183 3.922668 6.118343 47 H 6.775134 10.868887 14.499789 8.468418 9.800108 48 H 7.116330 9.899361 12.364260 6.201335 8.286103 6 7 8 9 10 6 N 0.000000 7 N 5.224807 0.000000 8 N 7.049306 2.253827 0.000000 9 N 7.614702 10.958417 13.049576 0.000000 10 C 3.212561 2.969936 4.411953 10.373969 0.000000 11 C 2.488154 4.469118 5.834384 10.046551 1.555593 12 C 3.590205 2.427638 3.601581 10.458221 1.547724 13 C 4.647532 3.294179 4.151062 11.797236 1.531818 14 C 2.992291 5.402928 6.896073 10.062421 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514489 4.082364 4.242814 12.910872 2.561648 17 C 5.450075 3.619746 4.526172 12.159803 2.551252 18 C 1.380626 6.098147 7.852309 6.862653 4.404751 19 C 6.839936 4.972634 4.702308 14.200868 3.854669 20 C 6.787327 4.588566 4.960692 13.510221 3.842387 21 C 6.100798 2.198877 1.322750 12.516145 3.526176 22 C 2.315741 6.492989 7.947651 7.761997 4.759997 23 C 7.360901 5.158280 5.022410 14.445672 4.320819 24 C 2.460518 6.874316 8.790659 5.387767 5.526444 25 C 6.532113 1.322008 1.355502 12.110823 4.072686 26 C 3.739738 8.072503 9.901623 4.831520 6.815093 27 C 2.841780 6.697664 8.795087 4.832427 5.588192 28 C 4.877890 8.964658 10.882462 3.509045 7.920818 29 C 4.226071 7.744836 9.882834 3.508933 6.889167 30 C 5.070861 8.817220 10.873002 2.595999 7.951737 31 C 6.474840 9.976643 12.058171 1.158023 9.281874 32 H 3.328665 4.933888 5.913577 10.941132 2.140853 33 H 3.033933 2.720941 4.204938 9.487084 2.159551 34 H 3.995557 3.302476 3.914499 11.065414 2.200596 35 H 2.751197 5.336752 7.093571 9.271118 2.809735 36 H 4.032202 5.491672 6.787318 11.024455 2.768888 37 H 3.215358 6.409062 7.848826 10.085328 3.494321 38 H 3.797852 2.055207 4.152947 9.740319 1.936726 39 H 5.212499 3.577064 4.908167 11.445802 2.724767 40 H 7.582949 5.776266 5.184040 15.051439 4.715226 41 H 7.523454 5.203284 5.605530 13.909307 4.717900 42 H 6.400226 3.226300 2.155050 13.071897 3.916516 43 H 3.358605 7.323517 8.675127 7.725180 5.770463 44 H 7.265462 2.101903 2.150913 12.360088 4.910852 45 H 4.092389 8.463886 10.135075 5.635984 7.100219 46 H 2.469273 5.932106 8.091550 5.651793 4.804714 47 H 5.842719 9.921776 11.777421 3.488639 8.902059 48 H 4.861383 7.892966 10.093932 3.487858 7.223509 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842074 4.493776 17 C 3.548181 3.661085 1.395485 3.583111 4.888553 18 C 3.670899 4.423689 5.880130 4.269741 2.216338 19 C 4.441379 4.372717 2.449588 4.855467 5.829070 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797879 2.528004 3.431142 6.003085 5.393366 22 C 3.914127 4.505163 6.161815 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512453 24 C 4.939840 5.570878 7.019268 5.312010 3.585224 25 C 5.598228 3.473735 4.010457 6.515851 6.179949 26 C 6.159170 6.716606 8.316777 6.568952 4.720256 27 C 5.224673 5.822179 7.024037 5.364081 4.127370 28 C 7.354164 7.855855 9.421995 7.643053 5.971357 29 C 6.588022 7.103777 8.298207 6.631032 5.513021 30 C 7.537123 8.023604 9.412979 7.668833 6.301246 31 C 8.921037 9.361488 10.721537 8.980820 7.721404 32 H 1.095026 2.807070 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721567 1.089888 2.897712 4.203726 3.032327 35 H 2.160379 4.171546 3.510877 1.090479 2.737329 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722554 38 H 3.227403 2.449601 2.686443 3.765761 3.750084 39 H 3.734348 3.917319 2.133453 3.576355 4.908111 40 H 5.159647 5.044413 3.426063 5.647465 6.479543 41 H 5.603598 5.735988 3.423553 5.339169 6.998870 42 H 4.941867 2.860904 3.751939 6.230064 5.527922 43 H 4.948928 5.362894 7.158453 5.825833 3.494337 44 H 6.457741 4.456822 4.797712 7.243013 7.037706 45 H 6.334172 6.887218 8.583445 6.863080 4.839220 46 H 4.580002 5.212693 6.172607 4.622305 3.727310 47 H 8.291483 8.764158 10.409939 8.611891 6.866472 48 H 7.059693 7.540678 8.549389 6.971606 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767489 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401572 4.185869 6.868519 4.128863 4.805675 22 C 6.651426 7.246893 1.368359 8.006976 8.521085 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745735 1.475051 9.257616 9.116914 25 C 4.533767 4.154339 7.383654 5.130470 4.786732 26 C 9.125239 9.106567 2.508086 10.486773 10.473627 27 C 8.098370 7.515905 2.484279 9.394686 8.888339 28 C 10.321110 10.100869 3.778925 11.674090 11.479336 29 C 9.421808 8.687393 3.763701 10.699790 10.047162 30 C 10.453319 9.913213 4.266679 11.770249 11.286012 31 C 11.807301 11.138912 5.704638 13.108798 12.500366 32 H 2.765816 3.845691 4.315068 3.985489 4.810483 33 H 4.123062 4.471048 3.658262 5.449168 5.722677 34 H 2.942119 4.210396 4.678862 4.230090 5.210260 35 H 4.552815 3.775096 4.070737 5.569220 4.934514 36 H 3.383038 2.957972 5.335181 4.158130 3.802927 37 H 4.575415 4.589121 4.290364 5.533030 5.540163 38 H 3.962984 2.852510 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334822 4.693996 7.093374 3.996994 5.205254 43 H 7.566884 8.281941 2.213608 8.913895 9.544531 44 H 5.408039 4.673708 8.124520 5.877126 5.189390 45 H 9.248792 9.498295 2.735455 10.613621 10.840182 46 H 7.329466 6.550634 2.673134 8.580904 7.912118 47 H 11.257258 11.134355 4.655281 12.619153 12.511493 48 H 9.760939 8.771216 4.633783 10.983278 10.096125 21 22 23 24 25 21 C 0.000000 22 C 6.836478 0.000000 23 C 4.756783 8.825573 0.000000 24 C 7.932646 2.536754 9.768169 0.000000 25 C 2.091380 7.701595 5.218109 8.161536 0.000000 26 C 9.016693 3.022853 11.071967 1.401331 9.327169 27 C 8.097687 3.766674 9.713778 1.400830 7.978369 28 C 10.092648 4.404631 12.174689 2.421930 10.200892 29 C 9.278237 4.948048 10.948601 2.421955 8.979458 30 C 10.209940 5.203195 12.118229 2.791768 10.042111 31 C 11.472114 6.616981 13.395274 4.229744 11.160834 32 H 4.769908 4.230655 4.837877 5.697189 5.924881 33 H 3.245938 3.816551 6.102169 4.690342 3.888580 34 H 2.642890 4.443045 5.188468 5.969763 4.134629 35 H 6.321156 4.869405 5.695650 4.862487 6.510622 36 H 5.984882 5.798553 4.303497 6.374882 6.461482 37 H 6.875292 4.678235 5.931023 5.331032 7.535734 38 H 3.771038 5.621920 5.057838 5.622004 3.251370 39 H 4.681271 7.217054 3.372359 7.354218 4.239328 40 H 4.580724 8.523523 2.163012 9.986182 5.828803 41 H 5.642699 9.388623 2.141469 9.781375 5.301368 42 H 1.081183 6.860309 4.882250 8.271647 3.152297 43 H 7.556107 1.079913 9.796088 2.941717 8.487518 44 H 3.135697 8.551176 5.751584 8.773845 1.080495 45 H 9.161764 2.727311 11.317066 2.161938 9.694184 46 H 7.452030 4.030740 8.802825 2.146602 7.216329 47 H 10.967332 5.068592 13.169407 3.406316 11.137876 48 H 9.607127 5.890275 11.100377 3.406658 9.083223 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805638 6.152145 8.075712 7.531151 8.391603 33 H 5.791009 4.968469 6.890035 6.212663 7.070255 34 H 7.000886 6.436844 8.233026 7.758019 8.565571 35 H 6.182765 4.661305 7.123068 5.844580 6.977071 36 H 7.650656 6.348525 8.708094 7.583931 8.677961 37 H 6.461609 5.534695 7.555165 6.775382 7.690793 38 H 6.961069 5.265374 7.823504 6.355111 7.558974 39 H 8.745036 6.945277 9.631408 8.024833 9.310717 40 H 11.157120 10.229982 12.392809 11.561919 12.577252 41 H 11.162610 9.422454 12.094649 10.502264 11.793794 42 H 9.285922 8.598138 10.441541 9.833414 10.689205 43 H 2.916438 4.304141 4.247118 5.302372 5.277109 44 H 9.946173 8.446675 10.719059 9.338765 10.440319 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395787 3.329843 0.000000 34 H 9.944204 2.562702 1.782589 0.000000 35 H 8.225659 3.061660 4.268073 4.699099 0.000000 36 H 9.962465 2.502750 4.747441 4.522412 1.777525 37 H 9.003399 2.488262 4.908821 4.831630 1.774765 38 H 8.739324 4.038688 2.567067 3.506803 3.449902 39 H 10.467699 4.299867 4.513671 4.670841 3.444438 40 H 13.942294 4.520553 6.127527 4.696459 6.455543 41 H 12.944052 5.784573 6.577342 6.217749 5.485599 42 H 11.998103 4.678497 3.636798 2.534850 6.706997 43 H 6.619220 5.166828 4.631559 5.204890 5.931998 44 H 11.470893 6.865008 4.778155 5.186414 7.124645 45 H 4.587410 6.826077 5.996208 7.005321 6.638217 46 H 4.600929 5.591839 4.464356 5.936669 3.820881 47 H 2.674192 8.951251 7.785093 9.073348 8.137806 48 H 2.673170 8.067476 6.698010 8.297767 6.073023 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800759 0.000000 39 H 3.093380 4.631359 2.391060 0.000000 40 H 4.977878 6.202299 5.988738 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205811 6.991654 4.582241 5.346683 4.211619 43 H 6.842892 5.655450 6.600207 8.272013 9.364267 44 H 7.148113 8.296822 3.768504 4.600382 6.604083 45 H 7.950552 6.661278 7.481525 9.248915 11.196146 46 H 5.532176 4.945212 4.343686 5.923228 9.467833 47 H 9.688475 8.460726 8.857935 10.691077 13.300757 48 H 7.839277 7.199108 6.447304 8.003388 11.901968 41 42 43 44 45 41 H 0.000000 42 H 6.128402 0.000000 43 H 10.430957 7.511405 0.000000 44 H 5.504403 4.168697 9.340406 0.000000 45 H 11.600740 9.309196 2.267606 10.392492 0.000000 46 H 8.400483 8.019842 4.773701 7.653051 4.295278 47 H 13.147824 11.269439 4.703304 11.666524 2.461431 48 H 10.446677 10.252862 6.322217 9.327980 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558051771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2883 1273. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000711 -0.000003183 -0.000001903 2 9 0.000000445 -0.000002391 -0.000000194 3 9 -0.000000259 0.000001276 0.000000514 4 8 -0.000000371 0.000001416 0.000000681 5 7 0.000000040 -0.000001134 0.000002958 6 7 0.000000226 -0.000000251 -0.000001508 7 7 -0.000000373 0.000000068 0.000003876 8 7 -0.000000057 -0.000001075 0.000005312 9 7 -0.000000445 0.000002766 -0.000000946 10 6 0.000000054 -0.000000014 0.000000258 11 6 0.000000137 -0.000000467 -0.000001594 12 6 0.000000152 -0.000001378 0.000001441 13 6 -0.000000099 0.000000367 0.000000357 14 6 -0.000000031 0.000001016 -0.000002783 15 6 0.000000262 -0.000001058 -0.000001695 16 6 0.000000197 -0.000000902 0.000000095 17 6 -0.000000450 0.000001945 0.000000577 18 6 0.000000369 -0.000001106 -0.000001641 19 6 0.000000077 -0.000000597 0.000000117 20 6 -0.000000430 0.000002262 0.000000699 21 6 0.000000206 -0.000002000 0.000003883 22 6 0.000000676 -0.000002728 -0.000001964 23 6 -0.000000229 0.000000983 0.000000451 24 6 0.000000134 -0.000000320 -0.000001523 25 6 -0.000000349 0.000000065 0.000005260 26 6 0.000000196 -0.000001161 -0.000001926 27 6 -0.000000246 0.000001284 -0.000000864 28 6 0.000000195 -0.000000426 -0.000001567 29 6 -0.000000546 0.000002147 -0.000000932 30 6 -0.000000221 0.000001263 -0.000001176 31 6 -0.000000082 0.000002161 -0.000001213 32 1 0.000000409 -0.000001429 -0.000001989 33 1 0.000000156 -0.000001410 0.000001592 34 1 0.000000423 -0.000002614 0.000001002 35 1 -0.000000228 0.000002017 -0.000002399 36 1 -0.000000106 0.000001476 -0.000002718 37 1 0.000000136 0.000000667 -0.000004030 38 1 -0.000000383 0.000001553 0.000001860 39 1 -0.000000587 0.000002879 0.000000777 40 1 0.000000313 -0.000001596 -0.000000029 41 1 -0.000000720 0.000003470 0.000000913 42 1 0.000000389 -0.000003131 0.000003413 43 1 0.000000822 -0.000003730 -0.000002026 44 1 -0.000000581 0.000001025 0.000006171 45 1 0.000000608 -0.000002391 -0.000002382 46 1 -0.000000308 0.000001975 -0.000000678 47 1 0.000000354 -0.000000998 -0.000002084 48 1 -0.000000586 0.000003409 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001694 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 0.000000060 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= 2.86D-11 DEPred=-1.06D-11 R=-2.69D+00 Trust test=-2.69D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00258 0.00398 0.00486 0.00595 Eigenvalues --- 0.00947 0.00985 0.01288 0.01492 0.01512 Eigenvalues --- 0.01635 0.01843 0.01942 0.02092 0.02112 Eigenvalues --- 0.02149 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02205 0.02212 0.02218 0.02239 0.02272 Eigenvalues --- 0.02274 0.02284 0.02295 0.02319 0.02478 Eigenvalues --- 0.02506 0.02719 0.02821 0.02903 0.04077 Eigenvalues --- 0.04882 0.05139 0.05364 0.05638 0.05701 Eigenvalues --- 0.05729 0.05846 0.06680 0.06996 0.07017 Eigenvalues --- 0.07837 0.08417 0.08725 0.09237 0.12294 Eigenvalues --- 0.13993 0.14930 0.15240 0.15967 0.15992 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16030 0.16046 0.16101 0.16273 0.17298 Eigenvalues --- 0.17682 0.19828 0.20518 0.20989 0.22058 Eigenvalues --- 0.22452 0.22764 0.23097 0.23764 0.24088 Eigenvalues --- 0.24252 0.24618 0.24920 0.24999 0.25127 Eigenvalues --- 0.25455 0.25967 0.26290 0.26958 0.27878 Eigenvalues --- 0.28368 0.29096 0.29959 0.31173 0.31656 Eigenvalues --- 0.32512 0.33809 0.34123 0.34177 0.34561 Eigenvalues --- 0.34573 0.34636 0.34933 0.35041 0.35145 Eigenvalues --- 0.35464 0.35485 0.35521 0.35617 0.35678 Eigenvalues --- 0.35706 0.35773 0.35930 0.36216 0.36494 Eigenvalues --- 0.37363 0.40095 0.40771 0.42147 0.42504 Eigenvalues --- 0.42966 0.43481 0.44388 0.46011 0.46132 Eigenvalues --- 0.46519 0.46811 0.47327 0.47530 0.47670 Eigenvalues --- 0.48117 0.49253 0.49734 0.50195 0.52419 Eigenvalues --- 0.52917 0.53256 0.55253 0.56562 0.60510 Eigenvalues --- 0.63409 0.66006 1.30198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.81128618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55242 0.44758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.608050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551667 2.612937 2 9 0 -3.555099 -0.922787 1.741030 3 9 0 -6.939262 -0.986345 -1.489673 4 8 0 -0.783664 0.305880 -1.222796 5 7 0 -2.202650 2.004555 0.783876 6 7 0 1.568929 -1.037423 0.238784 7 7 0 -1.993804 2.742326 -0.326068 8 7 0 -3.828326 3.466546 0.764698 9 7 0 8.696011 0.782090 -1.730424 10 6 0 -1.506523 -0.179914 -0.117332 11 6 0 -0.867715 -1.538441 0.290342 12 6 0 -1.386785 0.833844 1.046030 13 6 0 -2.976341 -0.397641 -0.489752 14 6 0 -0.783188 -2.491335 -0.904672 15 6 0 0.498401 -1.350275 0.899352 16 6 0 -3.934559 -0.763532 0.453693 17 6 0 -3.420679 -0.238486 -1.802996 18 6 0 2.668653 -0.933056 1.066941 19 6 0 -5.270124 -0.967426 0.153978 20 6 0 -4.752587 -0.434113 -2.157525 21 6 0 -3.305224 2.438832 1.412646 22 6 0 2.415548 -1.174336 2.389865 23 6 0 -5.652264 -0.795303 -1.167858 24 6 0 3.973391 -0.574188 0.479874 25 6 0 -2.992450 3.607958 -0.292988 26 6 0 5.157648 -0.666705 1.223315 27 6 0 4.033512 -0.131343 -0.847755 28 6 0 6.374792 -0.316732 0.660797 29 6 0 5.246245 0.219636 -1.421586 30 6 0 6.420265 0.128646 -0.665903 31 6 0 7.680864 0.490595 -1.255528 32 1 0 -1.519945 -1.970049 1.056758 33 1 0 -0.342289 1.143732 1.130138 34 1 0 -1.717398 0.407349 1.992947 35 1 0 -0.124243 -2.073206 -1.666317 36 1 0 -1.773026 -2.650725 -1.338318 37 1 0 -0.383660 -3.455804 -0.584229 38 1 0 -1.025753 1.241027 -1.342361 39 1 0 -2.695444 0.037609 -2.559360 40 1 0 -5.980280 -1.247136 0.921849 41 1 0 -5.094477 -0.311573 -3.178024 42 1 0 -3.673136 1.985871 2.322825 43 1 0 3.094750 -1.143901 3.228894 44 1 0 -3.114142 4.364718 -1.054548 45 1 0 5.135035 -1.025921 2.246367 46 1 0 3.116489 -0.064061 -1.421017 47 1 0 7.289148 -0.391512 1.238414 48 1 0 5.289821 0.564542 -2.448543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444219 0.000000 3 F 8.739883 4.679108 0.000000 4 O 4.531820 4.239662 6.295431 0.000000 5 N 4.975190 3.363717 6.045660 2.987600 0.000000 6 N 2.561260 5.340931 8.682136 3.078210 4.876019 7 N 5.885898 4.488161 6.301946 2.864407 1.349036 8 N 7.044495 4.504899 5.881186 4.817666 2.186460 9 N 9.345423 12.847073 15.736807 9.505194 11.251531 10 C 3.802661 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115374 6.351137 2.387084 3.818173 12 C 3.569630 2.875823 6.369684 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953372 4.140480 6.364312 2.815247 5.007903 15 C 1.744671 4.161974 7.820404 2.981619 4.308584 16 C 5.224510 1.351514 3.585325 3.725909 3.281895 17 C 6.219248 3.611988 3.610803 2.754416 3.634107 18 C 2.535089 6.260159 9.942392 4.323928 5.695549 19 C 6.535724 2.337101 2.342641 4.862626 4.317272 20 C 7.373146 4.107494 2.352134 4.144111 4.593595 21 C 5.819584 3.386850 5.775944 4.225317 1.341499 22 C 1.715363 6.011064 10.129099 5.047507 5.832007 23 C 7.479767 3.588312 1.340308 4.991882 4.852660 24 C 3.981170 7.641348 11.096621 5.128663 6.699688 25 C 7.008960 4.998145 6.173896 4.080073 2.086701 26 C 4.698799 8.731871 12.401521 6.498352 7.842368 27 C 4.972760 8.056997 11.024739 4.851496 6.790729 28 C 6.074041 10.006845 13.503220 7.428262 8.886847 29 C 6.290230 9.421833 12.245229 6.033802 7.970950 30 C 6.756128 10.315363 13.431261 7.227596 8.942905 31 C 8.189863 11.714259 14.696404 8.466607 10.204661 32 H 2.789594 2.388899 6.068030 3.304289 4.042033 33 H 3.266895 3.868570 7.410849 2.536357 2.078908 34 H 3.216435 2.282513 6.429533 3.350099 2.061162 35 H 4.400096 4.970337 6.903402 2.508305 5.191469 36 H 4.818928 3.955242 5.429831 3.119887 5.134191 37 H 3.892175 4.677716 7.063567 3.836410 5.915738 38 H 5.159671 4.537288 6.320798 0.973346 2.547341 39 H 6.418626 4.489401 4.494742 2.348036 3.910109 40 H 6.953079 2.580265 2.608275 5.832339 4.986283 41 H 8.325529 5.190410 2.590189 4.773601 5.424367 42 H 5.676764 2.968621 5.834106 4.872663 2.128624 43 H 2.451554 6.817853 11.089234 6.079598 6.629732 44 H 7.964976 5.997283 6.592022 4.683332 3.127457 45 H 4.424565 8.705426 12.639155 6.988547 8.072441 46 H 4.904314 7.432768 10.098191 3.922670 6.118330 47 H 6.775134 10.868880 14.499791 8.468424 9.800100 48 H 7.116329 9.899357 12.364269 6.201337 8.286090 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049303 2.253827 0.000000 9 N 7.614703 10.958416 13.049558 0.000000 10 C 3.212561 2.969932 4.411962 10.373969 0.000000 11 C 2.488154 4.469116 5.834391 10.046552 1.555593 12 C 3.590199 2.427639 3.601582 10.458209 1.547724 13 C 4.647533 3.294171 4.151079 11.797239 1.531818 14 C 2.992292 5.402923 6.896086 10.062425 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514489 4.082352 4.242826 12.910872 2.561648 17 C 5.450078 3.619741 4.526200 12.159811 2.551252 18 C 1.380626 6.098149 7.852298 6.862653 4.404750 19 C 6.839937 4.972623 4.702326 14.200870 3.854669 20 C 6.787329 4.588560 4.960724 13.510231 3.842386 21 C 6.100792 2.198877 1.322750 12.516123 3.526186 22 C 2.315741 6.492990 7.947636 7.761997 4.759996 23 C 7.360903 5.158271 5.022438 14.445679 4.320819 24 C 2.460518 6.874317 8.790646 5.387768 5.526443 25 C 6.532114 1.322009 1.355502 12.110817 4.072690 26 C 3.739738 8.072506 9.901608 4.831520 6.815093 27 C 2.841781 6.697662 8.795073 4.832428 5.588190 28 C 4.877890 8.964661 10.882445 3.509046 7.920817 29 C 4.226072 7.744833 9.882819 3.508934 6.889166 30 C 5.070861 8.817220 10.872985 2.596000 7.951736 31 C 6.474841 9.976643 12.058153 1.158023 9.281873 32 H 3.328665 4.933886 5.913585 10.941133 2.140853 33 H 3.033925 2.720945 4.204933 9.487068 2.159550 34 H 3.995548 3.302476 3.914498 11.065397 2.200596 35 H 2.751198 5.336747 7.093582 9.271122 2.809735 36 H 4.032203 5.491666 6.787337 11.024459 2.768888 37 H 3.215358 6.409058 7.848838 10.085333 3.494321 38 H 3.797858 2.055206 4.152957 9.740324 1.936726 39 H 5.212502 3.577064 4.908197 11.445813 2.724766 40 H 7.582949 5.776253 5.184052 15.051440 4.715227 41 H 7.523458 5.203280 5.605567 13.909321 4.717900 42 H 6.400216 3.226300 2.155050 13.071867 3.916529 43 H 3.358605 7.323517 8.675107 7.725179 5.770461 44 H 7.265465 2.101903 2.150913 12.360087 4.910854 45 H 4.092388 8.463892 10.135061 5.635984 7.100219 46 H 2.469274 5.932101 8.091538 5.651794 4.804712 47 H 5.842719 9.921781 11.777404 3.488639 8.902059 48 H 4.861384 7.892961 10.093917 3.487858 7.223507 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060333 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842083 4.493775 17 C 3.548178 3.661087 1.395485 3.583109 4.888552 18 C 3.670899 4.423681 5.880130 4.269742 2.216338 19 C 4.441380 4.372717 2.449588 4.855475 5.829068 20 C 4.722691 4.816544 2.436769 4.643051 6.144649 21 C 4.797887 2.528004 3.431160 6.003097 5.393363 22 C 3.914127 4.505155 6.161812 4.777068 2.434757 23 C 5.056729 5.074419 2.789001 5.162722 6.512452 24 C 4.939840 5.570869 7.019268 5.312012 3.585224 25 C 5.598231 3.473735 4.010460 6.515855 6.179950 26 C 6.159170 6.716598 8.316777 6.568953 4.720255 27 C 5.224674 5.822167 7.024039 5.364085 4.127371 28 C 7.354164 7.855846 9.421996 7.643054 5.971357 29 C 6.588023 7.103764 8.298209 6.631036 5.513021 30 C 7.537124 8.023593 9.412981 7.668836 6.301246 31 C 8.921038 9.361477 10.721539 8.980823 7.721405 32 H 1.095026 2.807073 2.642962 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189099 2.641986 34 H 2.721567 1.089888 2.897713 4.203726 3.032319 35 H 2.160379 4.171543 3.510881 1.090479 2.737329 36 H 2.170091 4.239872 2.691547 1.092352 3.443503 37 H 2.162283 4.697348 4.010397 1.092020 2.722554 38 H 3.227403 2.449602 2.686442 3.765758 3.750088 39 H 3.734344 3.917322 2.133453 3.576349 4.908111 40 H 5.159649 5.044412 3.426063 5.647475 6.479541 41 H 5.603595 5.735990 3.423553 5.339167 6.998869 42 H 4.941877 2.860904 3.751964 6.230081 5.527917 43 H 4.948928 5.362885 7.158449 5.825835 3.494337 44 H 6.457743 4.456822 4.797713 7.243016 7.037708 45 H 6.334172 6.887211 8.583444 6.863079 4.839219 46 H 4.580003 5.212680 6.172610 4.622310 3.727310 47 H 8.291484 8.764149 10.409940 8.611892 6.866472 48 H 7.059694 7.540665 8.549392 6.971611 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633795 6.767491 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401586 4.185895 6.868505 4.128882 4.805704 22 C 6.651420 7.246892 1.368359 8.006970 8.521082 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910261 7.745739 1.475051 9.257614 9.116918 25 C 4.533765 4.154351 7.383651 5.130469 4.786744 26 C 9.125236 9.106571 2.508085 10.486771 10.473631 27 C 8.098370 7.515911 2.484279 9.394687 8.888346 28 C 10.321108 10.100874 3.778925 11.674089 11.479342 29 C 9.421808 8.687400 3.763701 10.699792 10.047171 30 C 10.453318 9.913220 4.266679 11.770250 11.286020 31 C 11.807300 11.138920 5.704639 13.108800 12.500376 32 H 2.765815 3.845685 4.315068 3.985487 4.810476 33 H 4.123062 4.471049 3.658253 5.449168 5.722678 34 H 2.942120 4.210398 4.678849 4.230091 5.210263 35 H 4.552823 3.775098 4.070738 5.569229 4.934519 36 H 3.383050 2.957970 5.335182 4.158142 3.802927 37 H 4.575423 4.589119 4.290366 5.533038 5.540162 38 H 3.962981 2.852510 4.917317 5.013081 4.166519 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153605 3.872172 8.655851 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334849 4.694028 7.093354 3.997028 5.205293 43 H 7.566877 8.281939 2.213607 8.913887 9.544528 44 H 5.408034 4.673717 8.124522 5.877121 5.189397 45 H 9.248788 9.498297 2.735455 10.613617 10.840183 46 H 7.329467 6.550640 2.673134 8.580906 7.912126 47 H 11.257255 11.134360 4.655281 12.619151 12.511498 48 H 9.760940 8.771225 4.633783 10.983282 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836460 0.000000 23 C 4.756808 8.825568 0.000000 24 C 7.932629 2.536753 9.768171 0.000000 25 C 2.091380 7.701590 5.218114 8.161532 0.000000 26 C 9.016675 3.022853 11.071967 1.401331 9.327166 27 C 8.097670 3.766673 9.713783 1.400830 7.978364 28 C 10.092628 4.404631 12.174691 2.421930 10.200889 29 C 9.278218 4.948047 10.948607 2.421955 8.979452 30 C 10.209920 5.203195 12.118234 2.791768 10.042105 31 C 11.472093 6.616981 13.395280 4.229744 11.160828 32 H 4.769917 4.230655 4.837872 5.697189 5.924883 33 H 3.245933 3.816545 6.102170 4.690330 3.888580 34 H 2.642889 4.443031 5.188471 5.969748 4.134628 35 H 6.321166 4.869407 5.695658 4.862489 6.510627 36 H 5.984900 5.798554 4.303503 6.374883 6.461487 37 H 6.875303 4.678237 5.931027 5.331034 7.535738 38 H 3.771046 5.621925 5.057836 5.622009 3.251376 39 H 4.681296 7.217055 3.372359 7.354224 4.239345 40 H 4.580739 8.523515 2.163012 9.986180 5.828799 41 H 5.642730 9.388622 2.141469 9.781381 5.301384 42 H 1.081183 6.860283 4.882289 8.271623 3.152297 43 H 7.556084 1.079913 9.796082 2.941716 8.487510 44 H 3.135697 8.551174 5.751584 8.773846 1.080495 45 H 9.161746 2.727312 11.317065 2.161938 9.694183 46 H 7.452015 4.030738 8.802831 2.146602 7.216322 47 H 10.967312 5.068592 13.169409 3.406316 11.137873 48 H 9.607109 5.890274 11.100386 3.406658 9.083216 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805637 6.152145 8.075712 7.531151 8.391603 33 H 5.791000 4.968452 6.890023 6.212646 7.070240 34 H 7.000871 6.436828 8.233011 7.758003 8.565555 35 H 6.182766 4.661309 7.123070 5.844584 6.977074 36 H 7.650656 6.348529 8.708095 7.583935 8.677964 37 H 6.461609 5.534700 7.555167 6.775387 7.690797 38 H 6.961076 5.265377 7.823511 6.355114 7.558979 39 H 8.745042 6.945285 9.631415 8.024842 9.310726 40 H 11.157116 10.229982 12.392805 11.561920 12.577251 41 H 11.162615 9.422464 12.094656 10.502276 11.793804 42 H 9.285894 8.598116 10.441512 9.833390 10.689177 43 H 2.916438 4.304139 4.247117 5.302371 5.277108 44 H 9.946175 8.446673 10.719061 9.338763 10.440319 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395772 3.329848 0.000000 34 H 9.944187 2.562706 1.782589 0.000000 35 H 8.225663 3.061660 4.268066 4.699097 0.000000 36 H 9.962469 2.502750 4.747440 4.522416 1.777525 37 H 9.003403 2.488262 4.908818 4.831630 1.774765 38 H 8.739329 4.038688 2.567068 3.506803 3.449899 39 H 10.467710 4.299860 4.513673 4.670844 3.444436 40 H 13.942294 4.520553 6.127526 4.696460 6.455553 41 H 12.944065 5.784565 6.577344 6.217753 5.485602 42 H 11.998074 4.678511 3.636790 2.534849 6.707011 43 H 6.619219 5.166828 4.631553 5.204875 5.932000 44 H 11.470893 6.865009 4.778156 5.186414 7.124649 45 H 4.587411 6.826076 5.996203 7.005308 6.638216 46 H 4.600930 5.591840 4.464337 5.936653 3.820887 47 H 2.674192 8.951251 7.785083 9.073333 8.137808 48 H 2.673171 8.067478 6.697991 8.297751 6.073029 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962848 4.800757 0.000000 39 H 3.093370 4.631352 2.391061 0.000000 40 H 4.977892 6.202309 5.988735 4.955757 0.000000 41 H 4.459617 6.229427 4.725965 2.502005 4.297544 42 H 6.205837 6.991670 4.582250 5.346712 4.211649 43 H 6.842894 5.655453 6.600212 8.272013 9.364256 44 H 7.148116 8.296825 3.768508 4.600396 6.604075 45 H 7.950551 6.661277 7.481533 9.248920 11.196139 46 H 5.532180 4.945218 4.343686 5.923236 9.467835 47 H 9.688476 8.460727 8.857942 10.691085 13.300753 48 H 7.839282 7.199114 6.447305 8.003399 11.901970 41 42 43 44 45 41 H 0.000000 42 H 6.128441 0.000000 43 H 10.430955 7.511373 0.000000 44 H 5.504414 4.168697 9.340402 0.000000 45 H 11.600743 9.309169 2.267607 10.392495 0.000000 46 H 8.400494 8.019824 4.773699 7.653048 4.295278 47 H 13.147831 11.269408 4.703304 11.666526 2.461431 48 H 10.446691 10.252839 6.322215 9.327977 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556140060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1344 232. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000713 -0.000003140 -0.000002001 2 9 0.000000482 -0.000002436 -0.000000222 3 9 -0.000000298 0.000001275 0.000000504 4 8 -0.000000266 0.000001412 0.000000629 5 7 0.000000055 -0.000001214 0.000003113 6 7 0.000000100 -0.000000170 -0.000001500 7 7 -0.000000267 0.000000290 0.000004000 8 7 -0.000000130 -0.000001298 0.000005143 9 7 -0.000000502 0.000002733 -0.000000949 10 6 -0.000000068 0.000000041 0.000000271 11 6 0.000000221 -0.000000457 -0.000001547 12 6 0.000000178 -0.000001390 0.000001457 13 6 -0.000000101 0.000000334 0.000000277 14 6 -0.000000024 0.000001027 -0.000002747 15 6 0.000000319 -0.000001104 -0.000001655 16 6 0.000000154 -0.000000860 0.000000102 17 6 -0.000000372 0.000001917 0.000000630 18 6 0.000000291 -0.000001118 -0.000001647 19 6 0.000000128 -0.000000613 0.000000159 20 6 -0.000000494 0.000002255 0.000000663 21 6 0.000000166 -0.000001992 0.000003826 22 6 0.000000645 -0.000002790 -0.000001891 23 6 -0.000000188 0.000000980 0.000000460 24 6 0.000000140 -0.000000309 -0.000001523 25 6 -0.000000355 0.000000149 0.000005226 26 6 0.000000397 -0.000001099 -0.000001908 27 6 -0.000000160 0.000001328 -0.000001044 28 6 0.000000163 -0.000000340 -0.000001791 29 6 -0.000000328 0.000002097 -0.000000821 30 6 -0.000000214 0.000001258 -0.000001209 31 6 -0.000000305 0.000002118 -0.000001068 32 1 0.000000387 -0.000001432 -0.000001934 33 1 0.000000184 -0.000001445 0.000001593 34 1 0.000000434 -0.000002577 0.000000993 35 1 -0.000000232 0.000002003 -0.000002406 36 1 -0.000000120 0.000001485 -0.000002733 37 1 0.000000114 0.000000660 -0.000004037 38 1 -0.000000423 0.000001548 0.000001863 39 1 -0.000000605 0.000002925 0.000000783 40 1 0.000000303 -0.000001607 -0.000000029 41 1 -0.000000717 0.000003490 0.000000900 42 1 0.000000370 -0.000003160 0.000003396 43 1 0.000000840 -0.000003754 -0.000002005 44 1 -0.000000579 0.000001033 0.000006183 45 1 0.000000597 -0.000002385 -0.000002313 46 1 -0.000000319 0.000001949 -0.000000699 47 1 0.000000303 -0.000000984 -0.000002057 48 1 -0.000000616 0.000003367 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000030 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= -6.37D-12 DEPred=-1.61D-11 R= 3.96D-01 Trust test= 3.96D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00265 0.00328 0.00469 0.00587 Eigenvalues --- 0.00914 0.00986 0.01328 0.01509 0.01512 Eigenvalues --- 0.01628 0.01842 0.01951 0.02092 0.02112 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02212 0.02217 0.02239 0.02271 Eigenvalues --- 0.02275 0.02284 0.02295 0.02319 0.02492 Eigenvalues --- 0.02514 0.02717 0.02843 0.02905 0.04071 Eigenvalues --- 0.04891 0.05181 0.05370 0.05637 0.05706 Eigenvalues --- 0.05729 0.05849 0.06693 0.07078 0.07224 Eigenvalues --- 0.07887 0.08458 0.08765 0.09244 0.12411 Eigenvalues --- 0.14163 0.15018 0.15229 0.15973 0.15992 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16017 Eigenvalues --- 0.16033 0.16045 0.16102 0.16286 0.17321 Eigenvalues --- 0.17755 0.20127 0.20513 0.20853 0.22049 Eigenvalues --- 0.22448 0.22757 0.23113 0.23757 0.24104 Eigenvalues --- 0.24270 0.24603 0.24915 0.24999 0.25142 Eigenvalues --- 0.25445 0.25975 0.26309 0.26949 0.27894 Eigenvalues --- 0.28502 0.29084 0.29942 0.31171 0.31699 Eigenvalues --- 0.32513 0.33825 0.34124 0.34189 0.34563 Eigenvalues --- 0.34573 0.34629 0.34932 0.35053 0.35205 Eigenvalues --- 0.35468 0.35487 0.35542 0.35622 0.35674 Eigenvalues --- 0.35709 0.35779 0.35932 0.36218 0.36507 Eigenvalues --- 0.37438 0.40119 0.40999 0.42162 0.42581 Eigenvalues --- 0.43021 0.43495 0.44415 0.46035 0.46262 Eigenvalues --- 0.46547 0.46870 0.47355 0.47555 0.47668 Eigenvalues --- 0.48137 0.49388 0.49822 0.50434 0.52351 Eigenvalues --- 0.52923 0.53312 0.55284 0.56552 0.60626 Eigenvalues --- 0.63512 0.66047 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.14069058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68654 0.31346 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 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 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2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 0.00000 -0.00000 2.00343 A46 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 -0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 -0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A59 2.25214 0.00000 0.00000 -0.00000 0.00000 2.25214 A60 2.06667 -0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 -0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 0.00000 2.09983 A71 2.07702 0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 -0.00000 0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A78 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 -0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 -0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12654 0.00000 0.00000 0.00000 0.00000 3.12654 D5 -2.89926 -0.00000 0.00000 0.00000 0.00000 -2.89926 D6 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82039 D7 1.30179 -0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02893 -0.00000 -0.00000 -0.00000 -0.00000 3.02893 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02002 -0.00000 -0.00000 -0.00000 -0.00000 -1.02003 D11 1.05718 -0.00000 -0.00000 -0.00000 -0.00000 1.05718 D12 3.12665 -0.00000 -0.00000 -0.00000 -0.00000 3.12665 D13 1.96620 -0.00000 -0.00001 -0.00000 -0.00001 1.96619 D14 -2.23978 -0.00000 -0.00001 -0.00000 -0.00001 -2.23979 D15 -0.17031 -0.00000 -0.00001 -0.00000 -0.00001 -0.17032 D16 -0.01991 0.00000 -0.00000 0.00000 -0.00000 -0.01991 D17 3.12876 -0.00000 -0.00000 -0.00000 -0.00000 3.12876 D18 -3.01902 0.00000 0.00000 0.00000 0.00000 -3.01902 D19 0.12965 0.00000 0.00000 0.00000 0.00000 0.12965 D20 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D21 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D23 -3.13485 -0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D25 3.13225 0.00000 -0.00000 -0.00000 -0.00000 3.13225 D26 0.01606 -0.00000 0.00000 -0.00000 -0.00000 0.01606 D27 -3.13302 0.00000 -0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D30 -0.92775 -0.00000 -0.00000 -0.00000 -0.00000 -0.92775 D31 1.22534 -0.00000 -0.00000 -0.00000 -0.00000 1.22534 D32 -3.00829 -0.00000 -0.00000 -0.00000 -0.00000 -3.00829 D33 -2.99382 -0.00000 -0.00000 -0.00000 -0.00000 -2.99382 D34 -0.84073 -0.00000 -0.00000 -0.00000 -0.00000 -0.84073 D35 1.20882 -0.00000 -0.00000 -0.00000 -0.00000 1.20882 D36 1.16619 -0.00000 -0.00000 -0.00000 -0.00000 1.16619 D37 -2.96391 -0.00000 -0.00000 -0.00000 -0.00000 -2.96391 D38 -0.91435 -0.00000 -0.00000 -0.00000 -0.00000 -0.91435 D39 1.29074 0.00000 -0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 -0.00000 -0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 -0.00000 -0.00000 -0.00000 -0.00000 -2.90089 D42 -2.94473 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 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=-3.974894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551665 2.612939 2 9 0 -3.555100 -0.922791 1.741029 3 9 0 -6.939260 -0.986345 -1.489678 4 8 0 -0.783663 0.305883 -1.222791 5 7 0 -2.202653 2.004556 0.783879 6 7 0 1.568929 -1.037420 0.238786 7 7 0 -1.993802 2.742330 -0.326063 8 7 0 -3.828336 3.466539 0.764691 9 7 0 8.696011 0.782084 -1.730430 10 6 0 -1.506523 -0.179912 -0.117328 11 6 0 -0.867715 -1.538438 0.290345 12 6 0 -1.386788 0.833845 1.046034 13 6 0 -2.976340 -0.397640 -0.489751 14 6 0 -0.783188 -2.491333 -0.904668 15 6 0 0.498402 -1.350272 0.899354 16 6 0 -3.934559 -0.763534 0.453692 17 6 0 -3.420676 -0.238482 -1.802995 18 6 0 2.668655 -0.933055 1.066941 19 6 0 -5.270123 -0.967429 0.153975 20 6 0 -4.752584 -0.434110 -2.157526 21 6 0 -3.305234 2.438827 1.412641 22 6 0 2.415551 -1.174336 2.389866 23 6 0 -5.652262 -0.795303 -1.167861 24 6 0 3.973393 -0.574188 0.479873 25 6 0 -2.992452 3.607957 -0.292989 26 6 0 5.157650 -0.666707 1.223313 27 6 0 4.033512 -0.131343 -0.847756 28 6 0 6.374794 -0.316735 0.660794 29 6 0 5.246245 0.219635 -1.421589 30 6 0 6.420266 0.128643 -0.665906 31 6 0 7.680865 0.490591 -1.255533 32 1 0 -1.519944 -1.970047 1.056762 33 1 0 -0.342292 1.143734 1.130145 34 1 0 -1.717403 0.407350 1.992951 35 1 0 -0.124243 -2.073204 -1.666313 36 1 0 -1.773026 -2.650723 -1.338314 37 1 0 -0.383660 -3.455803 -0.584225 38 1 0 -1.025751 1.241030 -1.342355 39 1 0 -2.695441 0.037615 -2.559357 40 1 0 -5.980280 -1.247141 0.921844 41 1 0 -5.094473 -0.311568 -3.178025 42 1 0 -3.673151 1.985863 2.322815 43 1 0 3.094754 -1.143902 3.228894 44 1 0 -3.114141 4.364719 -1.054548 45 1 0 5.135038 -1.025922 2.246365 46 1 0 3.116489 -0.064060 -1.421017 47 1 0 7.289150 -0.391516 1.238410 48 1 0 5.289820 0.564540 -2.448545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739886 4.679107 0.000000 4 O 4.531819 4.239662 6.295431 0.000000 5 N 4.975192 3.363720 6.045659 2.987599 0.000000 6 N 2.561260 5.340932 8.682136 3.078208 4.876021 7 N 5.885898 4.488166 6.301950 2.864408 1.349036 8 N 7.044500 4.504899 5.881174 4.817662 2.186460 9 N 9.345423 12.847076 15.736804 9.505192 11.251536 10 C 3.802661 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115372 6.351138 2.387084 3.818173 12 C 3.569632 2.875825 6.369684 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826883 14 C 3.953371 4.140475 6.364310 2.815248 5.007903 15 C 1.744671 4.161974 7.820404 2.981617 4.308585 16 C 5.224513 1.351514 3.585325 3.725909 3.281897 17 C 6.219250 3.611988 3.610803 2.754416 3.634104 18 C 2.535089 6.260162 9.942392 4.323926 5.695553 19 C 6.535727 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593593 21 C 5.819589 3.386849 5.775933 4.225314 1.341499 22 C 1.715363 6.011068 10.129101 5.047505 5.832011 23 C 7.479770 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641351 11.096621 5.128661 6.699693 25 C 7.008962 4.998148 6.173894 4.080071 2.086701 26 C 4.698799 8.731874 12.401521 6.498351 7.842373 27 C 4.972760 8.056999 11.024737 4.851494 6.790733 28 C 6.074041 10.006848 13.503219 7.428260 8.886852 29 C 6.290230 9.421835 12.245226 6.033801 7.970955 30 C 6.756128 10.315366 13.431259 7.227594 8.942911 31 C 8.189863 11.714262 14.696401 8.466606 10.204666 32 H 2.789594 2.388896 6.068032 3.304289 4.042032 33 H 3.266895 3.868570 7.410849 2.536358 2.078908 34 H 3.216440 2.282514 6.429531 3.350099 2.061162 35 H 4.400096 4.970333 6.903398 2.508307 5.191470 36 H 4.818928 3.955236 5.429828 3.119889 5.134190 37 H 3.892174 4.677711 7.063565 3.836411 5.915738 38 H 5.159670 4.537289 6.320799 0.973346 2.547340 39 H 6.418627 4.489401 4.494742 2.348036 3.910105 40 H 6.953082 2.580265 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773601 5.424364 42 H 5.676772 2.968616 5.834089 4.872659 2.128624 43 H 2.451554 6.817858 11.089237 6.079597 6.629737 44 H 7.964977 5.997288 6.592022 4.683330 3.127458 45 H 4.424566 8.705429 12.639156 6.988546 8.072446 46 H 4.904314 7.432769 10.098188 3.922669 6.118334 47 H 6.775134 10.868884 14.499790 8.468422 9.800106 48 H 7.116329 9.899359 12.364266 6.201336 8.286095 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049305 2.253827 0.000000 9 N 7.614703 10.958418 13.049567 0.000000 10 C 3.212561 2.969934 4.411958 10.373969 0.000000 11 C 2.488154 4.469117 5.834388 10.046552 1.555593 12 C 3.590201 2.427639 3.601582 10.458215 1.547724 13 C 4.647533 3.294174 4.151072 11.797238 1.531818 14 C 2.992291 5.402925 6.896081 10.062423 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514489 4.082357 4.242821 12.910873 2.561648 17 C 5.450077 3.619743 4.526188 12.159808 2.551252 18 C 1.380626 6.098149 7.852304 6.862653 4.404751 19 C 6.839937 4.972628 4.702318 14.200869 3.854669 20 C 6.787328 4.588562 4.960711 13.510228 3.842386 21 C 6.100795 2.198877 1.322750 12.516133 3.526182 22 C 2.315741 6.492991 7.947644 7.761997 4.759997 23 C 7.360902 5.158275 5.022426 14.445677 4.320819 24 C 2.460518 6.874317 8.790652 5.387768 5.526444 25 C 6.532114 1.322009 1.355502 12.110820 4.072688 26 C 3.739738 8.072507 9.901616 4.831520 6.815093 27 C 2.841781 6.697662 8.795078 4.832428 5.588191 28 C 4.877890 8.964662 10.882455 3.509046 7.920818 29 C 4.226072 7.744834 9.882825 3.508934 6.889166 30 C 5.070861 8.817221 10.872993 2.596000 7.951737 31 C 6.474841 9.976644 12.058162 1.158023 9.281874 32 H 3.328665 4.933887 5.913582 10.941133 2.140853 33 H 3.033928 2.720943 4.204935 9.487076 2.159551 34 H 3.995552 3.302476 3.914498 11.065405 2.200596 35 H 2.751198 5.336749 7.093578 9.271120 2.809735 36 H 4.032202 5.491668 6.787329 11.024457 2.768888 37 H 3.215358 6.409060 7.848833 10.085331 3.494321 38 H 3.797856 2.055207 4.152953 9.740323 1.936726 39 H 5.212501 3.577064 4.908184 11.445809 2.724766 40 H 7.582949 5.776258 5.184048 15.051440 4.715226 41 H 7.523456 5.203282 5.605551 13.909316 4.717900 42 H 6.400221 3.226300 2.155050 13.071880 3.916523 43 H 3.358605 7.323518 8.675116 7.725180 5.770462 44 H 7.265464 2.101903 2.150913 12.360088 4.910853 45 H 4.092388 8.463892 10.135070 5.635984 7.100220 46 H 2.469274 5.932101 8.091541 5.651793 4.804713 47 H 5.842719 9.921782 11.777414 3.488639 8.902060 48 H 4.861384 7.892962 10.093921 3.487858 7.223508 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842079 4.493776 17 C 3.548179 3.661087 1.395485 3.583110 4.888552 18 C 3.670899 4.423685 5.880130 4.269742 2.216338 19 C 4.441379 4.372717 2.449588 4.855471 5.829069 20 C 4.722692 4.816543 2.436769 4.643051 6.144650 21 C 4.797884 2.528004 3.431152 6.003092 5.393365 22 C 3.914127 4.505159 6.161813 4.777067 2.434757 23 C 5.056729 5.074419 2.789001 5.162719 6.512452 24 C 4.939840 5.570873 7.019268 5.312011 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179950 26 C 6.159170 6.716603 8.316778 6.568952 4.720255 27 C 5.224674 5.822172 7.024039 5.364084 4.127371 28 C 7.354164 7.855851 9.421996 7.643053 5.971357 29 C 6.588023 7.103770 8.298208 6.631035 5.513021 30 C 7.537124 8.023598 9.412981 7.668835 6.301246 31 C 8.921037 9.361483 10.721539 8.980822 7.721405 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641987 34 H 2.721567 1.089888 2.897712 4.203726 3.032323 35 H 2.160379 4.171544 3.510879 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722554 38 H 3.227403 2.449602 2.686443 3.765759 3.750086 39 H 3.734345 3.917321 2.133453 3.576352 4.908111 40 H 5.159648 5.044413 3.426063 5.647471 6.479542 41 H 5.603596 5.735989 3.423553 5.339168 6.998870 42 H 4.941873 2.860904 3.751954 6.230074 5.527919 43 H 4.948928 5.362889 7.158451 5.825834 3.494337 44 H 6.457742 4.456822 4.797712 7.243014 7.037707 45 H 6.334171 6.887216 8.583445 6.863078 4.839219 46 H 4.580003 5.212684 6.172609 4.622310 3.727311 47 H 8.291483 8.764155 10.409941 8.611890 6.866472 48 H 7.059694 7.540670 8.549390 6.971610 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401580 4.185884 6.868511 4.128874 4.805692 22 C 6.651423 7.246893 1.368359 8.006973 8.521084 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745737 1.475051 9.257615 9.116916 25 C 4.533766 4.154346 7.383653 5.130470 4.786739 26 C 9.125238 9.106569 2.508085 10.486772 10.473630 27 C 8.098370 7.515909 2.484279 9.394687 8.888344 28 C 10.321109 10.100872 3.778925 11.674090 11.479340 29 C 9.421808 8.687397 3.763701 10.699791 10.047167 30 C 10.453319 9.913218 4.266679 11.770249 11.286017 31 C 11.807301 11.138917 5.704639 13.108800 12.500372 32 H 2.765815 3.845688 4.315068 3.985488 4.810479 33 H 4.123062 4.471049 3.658258 5.449168 5.722678 34 H 2.942120 4.210397 4.678855 4.230091 5.210262 35 H 4.552819 3.775097 4.070737 5.569225 4.934517 36 H 3.383045 2.957970 5.335182 4.158136 3.802926 37 H 4.575420 4.589120 4.290365 5.533034 5.540162 38 H 3.962983 2.852510 4.917315 5.013082 4.166520 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334838 4.694014 7.093363 3.997014 5.205276 43 H 7.566880 8.281940 2.213608 8.913891 9.544529 44 H 5.408036 4.673713 8.124522 5.877124 5.189394 45 H 9.248790 9.498296 2.735455 10.613619 10.840183 46 H 7.329466 6.550638 2.673134 8.580905 7.912123 47 H 11.257257 11.134358 4.655281 12.619153 12.511496 48 H 9.760939 8.771221 4.633783 10.983280 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836468 0.000000 23 C 4.756797 8.825571 0.000000 24 C 7.932637 2.536754 9.768170 0.000000 25 C 2.091380 7.701593 5.218112 8.161535 0.000000 26 C 9.016685 3.022853 11.071967 1.401331 9.327169 27 C 8.097677 3.766673 9.713781 1.400830 7.978365 28 C 10.092638 4.404631 12.174691 2.421930 10.200892 29 C 9.278226 4.948047 10.948605 2.421955 8.979454 30 C 10.209929 5.203195 12.118233 2.791768 10.042109 31 C 11.472103 6.616981 13.395278 4.229744 11.160831 32 H 4.769914 4.230655 4.837874 5.697189 5.924883 33 H 3.245935 3.816549 6.102169 4.690335 3.888580 34 H 2.642890 4.443038 5.188470 5.969755 4.134629 35 H 6.321162 4.869406 5.695654 4.862488 6.510625 36 H 5.984892 5.798553 4.303500 6.374883 6.461485 37 H 6.875298 4.678236 5.931025 5.331033 7.535736 38 H 3.771043 5.621923 5.057837 5.622007 3.251373 39 H 4.681285 7.217055 3.372359 7.354222 4.239338 40 H 4.580733 8.523519 2.163012 9.986181 5.828801 41 H 5.642717 9.388623 2.141469 9.781379 5.301377 42 H 1.081183 6.860295 4.882272 8.271634 3.152297 43 H 7.556095 1.079913 9.796085 2.941716 8.487515 44 H 3.135697 8.551176 5.751584 8.773847 1.080495 45 H 9.161757 2.727312 11.317066 2.161938 9.694187 46 H 7.452019 4.030739 8.802829 2.146602 7.216323 47 H 10.967323 5.068592 13.169409 3.406316 11.137877 48 H 9.607116 5.890275 11.100383 3.406658 9.083217 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805637 6.152145 8.075711 7.531151 8.391603 33 H 5.791006 4.968458 6.890030 6.212653 7.070247 34 H 7.000879 6.436834 8.233019 7.758010 8.565562 35 H 6.182765 4.661308 7.123068 5.844583 6.977073 36 H 7.650655 6.348528 8.708094 7.583934 8.677962 37 H 6.461608 5.534699 7.555165 6.775386 7.690795 38 H 6.961075 5.265375 7.823509 6.355113 7.558978 39 H 8.745040 6.945282 9.631413 8.024839 9.310723 40 H 11.157118 10.229982 12.392807 11.561920 12.577252 41 H 11.162613 9.422460 12.094654 10.502271 11.793800 42 H 9.285908 8.598125 10.441526 9.833400 10.689190 43 H 2.916438 4.304140 4.247118 5.302371 5.277108 44 H 9.946176 8.446673 10.719062 9.338763 10.440320 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395779 3.329846 0.000000 34 H 9.944195 2.562704 1.782589 0.000000 35 H 8.225661 3.061660 4.268069 4.699098 0.000000 36 H 9.962467 2.502750 4.747440 4.522414 1.777525 37 H 9.003401 2.488262 4.908819 4.831630 1.774765 38 H 8.739328 4.038688 2.567068 3.506803 3.449901 39 H 10.467706 4.299863 4.513672 4.670843 3.444437 40 H 13.942294 4.520553 6.127526 4.696459 6.455549 41 H 12.944060 5.784569 6.577344 6.217751 5.485601 42 H 11.998087 4.678505 3.636793 2.534850 6.707005 43 H 6.619219 5.166828 4.631557 5.204882 5.931999 44 H 11.470894 6.865009 4.778156 5.186414 7.124647 45 H 4.587411 6.826076 5.996208 7.005315 6.638215 46 H 4.600930 5.591840 4.464343 5.936659 3.820887 47 H 2.674192 8.951250 7.785090 9.073341 8.137806 48 H 2.673171 8.067477 6.697998 8.297757 6.073028 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800758 0.000000 39 H 3.093374 4.631355 2.391060 0.000000 40 H 4.977886 6.202305 5.988736 4.955757 0.000000 41 H 4.459619 6.229428 4.725965 2.502005 4.297544 42 H 6.205826 6.991663 4.582246 5.346700 4.211636 43 H 6.842893 5.655451 6.600211 8.272013 9.364261 44 H 7.148114 8.296824 3.768506 4.600390 6.604078 45 H 7.950550 6.661275 7.481531 9.248918 11.196142 46 H 5.532180 4.945218 4.343684 5.923233 9.467834 47 H 9.688475 8.460725 8.857941 10.691083 13.300755 48 H 7.839281 7.199113 6.447304 8.003395 11.901969 41 42 43 44 45 41 H 0.000000 42 H 6.128425 0.000000 43 H 10.430956 7.511388 0.000000 44 H 5.504409 4.168697 9.340405 0.000000 45 H 11.600742 9.309183 2.267607 10.392497 0.000000 46 H 8.400490 8.019830 4.773700 7.653047 4.295278 47 H 13.147829 11.269423 4.703304 11.666528 2.461431 48 H 10.446686 10.252848 6.322216 9.327977 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556460844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3209 2913. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2630 2173. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003174 -0.000001964 2 9 0.000000459 -0.000002408 -0.000000227 3 9 -0.000000316 0.000001273 0.000000499 4 8 -0.000000308 0.000001422 0.000000656 5 7 -0.000000004 -0.000001178 0.000003093 6 7 0.000000054 -0.000000228 -0.000001536 7 7 -0.000000322 0.000000094 0.000003917 8 7 -0.000000015 -0.000001167 0.000005257 9 7 -0.000000489 0.000002754 -0.000000929 10 6 -0.000000072 -0.000000009 0.000000279 11 6 0.000000172 -0.000000433 -0.000001560 12 6 0.000000156 -0.000001381 0.000001435 13 6 -0.000000165 0.000000334 0.000000308 14 6 -0.000000025 0.000001029 -0.000002759 15 6 0.000000368 -0.000001070 -0.000001711 16 6 0.000000237 -0.000000850 0.000000030 17 6 -0.000000335 0.000001915 0.000000703 18 6 0.000000258 -0.000001151 -0.000001628 19 6 0.000000133 -0.000000601 0.000000177 20 6 -0.000000440 0.000002268 0.000000638 21 6 0.000000238 -0.000002016 0.000003839 22 6 0.000000635 -0.000002756 -0.000001835 23 6 -0.000000223 0.000000974 0.000000490 24 6 0.000000152 -0.000000305 -0.000001538 25 6 -0.000000434 0.000000164 0.000005234 26 6 0.000000425 -0.000001118 -0.000001876 27 6 -0.000000179 0.000001333 -0.000001062 28 6 0.000000184 -0.000000317 -0.000001803 29 6 -0.000000313 0.000002102 -0.000000822 30 6 -0.000000208 0.000001263 -0.000001185 31 6 -0.000000307 0.000002097 -0.000001102 32 1 0.000000406 -0.000001428 -0.000001964 33 1 0.000000167 -0.000001429 0.000001591 34 1 0.000000440 -0.000002582 0.000000983 35 1 -0.000000233 0.000002005 -0.000002400 36 1 -0.000000106 0.000001481 -0.000002724 37 1 0.000000126 0.000000661 -0.000004036 38 1 -0.000000402 0.000001545 0.000001854 39 1 -0.000000611 0.000002896 0.000000772 40 1 0.000000297 -0.000001598 -0.000000032 41 1 -0.000000729 0.000003478 0.000000891 42 1 0.000000396 -0.000003125 0.000003397 43 1 0.000000834 -0.000003733 -0.000002011 44 1 -0.000000573 0.000001026 0.000006169 45 1 0.000000584 -0.000002379 -0.000002326 46 1 -0.000000337 0.000001937 -0.000000691 47 1 0.000000297 -0.000000976 -0.000002065 48 1 -0.000000615 0.000003363 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001692 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 0.000000046 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= -2.09D-11 DEPred=-3.97D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00266 0.00418 0.00479 0.00605 Eigenvalues --- 0.00934 0.00984 0.01304 0.01498 0.01509 Eigenvalues --- 0.01624 0.01843 0.01947 0.02093 0.02113 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02198 Eigenvalues --- 0.02204 0.02213 0.02218 0.02239 0.02269 Eigenvalues --- 0.02274 0.02284 0.02292 0.02319 0.02483 Eigenvalues --- 0.02507 0.02719 0.02834 0.02905 0.04076 Eigenvalues --- 0.04882 0.05157 0.05367 0.05639 0.05699 Eigenvalues --- 0.05735 0.05840 0.06702 0.07024 0.07065 Eigenvalues --- 0.07862 0.08445 0.08731 0.09245 0.12289 Eigenvalues --- 0.14110 0.14962 0.15263 0.15966 0.15990 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16030 0.16046 0.16101 0.16287 0.17303 Eigenvalues --- 0.17741 0.19913 0.20500 0.20929 0.22054 Eigenvalues --- 0.22459 0.22767 0.23096 0.23757 0.24110 Eigenvalues --- 0.24258 0.24635 0.24922 0.25000 0.25135 Eigenvalues --- 0.25500 0.25969 0.26303 0.26954 0.27920 Eigenvalues --- 0.28439 0.29053 0.29942 0.31228 0.31645 Eigenvalues --- 0.32560 0.33787 0.34129 0.34181 0.34563 Eigenvalues --- 0.34573 0.34626 0.34928 0.35025 0.35204 Eigenvalues --- 0.35466 0.35486 0.35530 0.35617 0.35675 Eigenvalues --- 0.35708 0.35777 0.35934 0.36220 0.36508 Eigenvalues --- 0.37391 0.40088 0.41000 0.42167 0.42529 Eigenvalues --- 0.42970 0.43466 0.44386 0.46021 0.46195 Eigenvalues --- 0.46528 0.46856 0.47339 0.47531 0.47671 Eigenvalues --- 0.48132 0.49378 0.49769 0.50294 0.52362 Eigenvalues --- 0.52917 0.53325 0.55302 0.56549 0.60542 Eigenvalues --- 0.63539 0.66060 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.74835613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10526360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 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-0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00216 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 0.000028 0.000004 NO Predicted change in Energy=-1.147451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757133 -1.551680 2.612929 2 9 0 -3.555097 -0.922787 1.741028 3 9 0 -6.939266 -0.986333 -1.489671 4 8 0 -0.783666 0.305882 -1.222799 5 7 0 -2.202645 2.004551 0.783884 6 7 0 1.568928 -1.037427 0.238779 7 7 0 -1.993806 2.742323 -0.326060 8 7 0 -3.828317 3.466546 0.764722 9 7 0 8.696010 0.782096 -1.730418 10 6 0 -1.506523 -0.179915 -0.117335 11 6 0 -0.867717 -1.538445 0.290331 12 6 0 -1.386780 0.833838 1.046030 13 6 0 -2.976342 -0.397638 -0.489753 14 6 0 -0.783188 -2.491333 -0.904687 15 6 0 0.498399 -1.350282 0.899344 16 6 0 -3.934560 -0.763530 0.453692 17 6 0 -3.420681 -0.238480 -1.802997 18 6 0 2.668651 -0.933062 1.066937 19 6 0 -5.270125 -0.967420 0.153978 20 6 0 -4.752590 -0.434105 -2.157524 21 6 0 -3.305213 2.438830 1.412663 22 6 0 2.415544 -1.174347 2.389861 23 6 0 -5.652267 -0.795294 -1.167857 24 6 0 3.973390 -0.574190 0.479873 25 6 0 -2.992450 3.607958 -0.292971 26 6 0 5.157640 -0.666657 1.223332 27 6 0 4.033518 -0.131393 -0.847771 28 6 0 6.374784 -0.316682 0.660815 29 6 0 5.246252 0.219588 -1.421602 30 6 0 6.420264 0.128647 -0.665901 31 6 0 7.680863 0.490599 -1.255524 32 1 0 -1.519947 -1.970056 1.056745 33 1 0 -0.342284 1.143724 1.130134 34 1 0 -1.717389 0.407340 1.992947 35 1 0 -0.124241 -2.073200 -1.666328 36 1 0 -1.773025 -2.650719 -1.338336 37 1 0 -0.383662 -3.455804 -0.584249 38 1 0 -1.025755 1.241029 -1.342361 39 1 0 -2.695447 0.037614 -2.559361 40 1 0 -5.980281 -1.247130 0.921849 41 1 0 -5.094481 -0.311562 -3.178023 42 1 0 -3.673118 1.985869 2.322844 43 1 0 3.094745 -1.143917 3.228891 44 1 0 -3.114145 4.364720 -1.054529 45 1 0 5.135022 -1.025832 2.246398 46 1 0 3.116500 -0.064149 -1.421047 47 1 0 7.289133 -0.391423 1.238446 48 1 0 5.289833 0.564456 -2.448570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444215 0.000000 3 F 8.739879 4.679107 0.000000 4 O 4.531821 4.239662 6.295431 0.000000 5 N 4.975185 3.363712 6.045661 2.987600 0.000000 6 N 2.561260 5.340929 8.682137 3.078211 4.876016 7 N 5.885897 4.488153 6.301939 2.864407 1.349036 8 N 7.044489 4.504894 5.881192 4.817670 2.186460 9 N 9.345424 12.847070 15.736809 9.505194 11.251524 10 C 3.802660 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115376 6.351137 2.387084 3.818173 12 C 3.569626 2.875822 6.369686 2.406256 1.450836 13 C 4.989718 2.363710 4.129305 2.416635 2.826884 14 C 3.953373 4.140486 6.364316 2.815245 5.007904 15 C 1.744671 4.161973 7.820403 2.981620 4.308582 16 C 5.224506 1.351514 3.585325 3.725909 3.281894 17 C 6.219246 3.611988 3.610803 2.754416 3.634110 18 C 2.535090 6.260156 9.942391 4.323929 5.695543 19 C 6.535720 2.337101 2.342642 4.862626 4.317271 20 C 7.373143 4.107494 2.352134 4.144110 4.593598 21 C 5.819576 3.386847 5.775952 4.225320 1.341498 22 C 1.715362 6.011059 10.129096 5.047507 5.832000 23 C 7.479764 3.588312 1.340308 4.991882 4.852661 24 C 3.981171 7.641345 11.096622 5.128664 6.699682 25 C 7.008958 4.998137 6.173893 4.080075 2.086701 26 C 4.698798 8.731861 12.401520 6.498346 7.842338 27 C 4.972762 8.057001 11.024742 4.851506 6.790750 28 C 6.074041 10.006836 13.503220 7.428256 8.886819 29 C 6.290231 9.421836 12.245232 6.033811 7.970967 30 C 6.756129 10.315360 13.431262 7.227596 8.942899 31 C 8.189864 11.714256 14.696405 8.466607 10.204654 32 H 2.789595 2.388902 6.068027 3.304289 4.042033 33 H 3.266895 3.868570 7.410850 2.536354 2.078908 34 H 3.216427 2.282515 6.429537 3.350098 2.061162 35 H 4.400096 4.970342 6.903408 2.508304 5.191470 36 H 4.818929 3.955251 5.429836 3.119882 5.134192 37 H 3.892177 4.677722 7.063569 3.836409 5.915739 38 H 5.159673 4.537286 6.320795 0.973346 2.547343 39 H 6.418625 4.489400 4.494742 2.348036 3.910113 40 H 6.953075 2.580265 2.608274 5.832339 4.986281 41 H 8.325527 5.190410 2.590189 4.773601 5.424371 42 H 5.676753 2.968622 5.834121 4.872667 2.128624 43 H 2.451553 6.817847 11.089230 6.079600 6.629725 44 H 7.964975 5.997275 6.592015 4.683334 3.127457 45 H 4.424565 8.705412 12.639153 6.988537 8.072393 46 H 4.904317 7.432778 10.098196 3.922693 6.118378 47 H 6.775133 10.868867 14.499789 8.468415 9.800060 48 H 7.116331 9.899364 12.364275 6.201351 8.286124 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049301 2.253827 0.000000 9 N 7.614703 10.958416 13.049551 0.000000 10 C 3.212561 2.969930 4.411964 10.373967 0.000000 11 C 2.488154 4.469115 5.834392 10.046552 1.555593 12 C 3.590194 2.427638 3.601582 10.458202 1.547724 13 C 4.647534 3.294166 4.151083 11.797238 1.531818 14 C 2.992291 5.402921 6.896090 10.062424 2.546721 15 C 1.296247 4.945920 6.476144 8.869245 2.534386 16 C 5.514489 4.082345 4.242825 12.910871 2.561648 17 C 5.450079 3.619738 4.526209 12.159813 2.551252 18 C 1.380626 6.098147 7.852291 6.862654 4.404749 19 C 6.839937 4.972615 4.702326 14.200869 3.854669 20 C 6.787331 4.588556 4.960734 13.510233 3.842386 21 C 6.100788 2.198876 1.322750 12.516113 3.526188 22 C 2.315741 6.492989 7.947627 7.761998 4.759994 23 C 7.360904 5.158265 5.022443 14.445681 4.320819 24 C 2.460518 6.874316 8.790638 5.387768 5.526442 25 C 6.532114 1.322009 1.355502 12.110815 4.072690 26 C 3.739742 8.072481 9.901572 4.831520 6.815085 27 C 2.841777 6.697691 8.795098 4.832428 5.588198 28 C 4.877893 8.964638 10.882412 3.509046 7.920810 29 C 4.226069 7.744859 9.882841 3.508934 6.889171 30 C 5.070861 8.817220 10.872979 2.595999 7.951735 31 C 6.474841 9.976642 12.058146 1.158023 9.281871 32 H 3.328665 4.933884 5.913586 10.941133 2.140853 33 H 3.033919 2.720946 4.204933 9.487059 2.159550 34 H 3.995540 3.302476 3.914498 11.065387 2.200596 35 H 2.751197 5.336746 7.093587 9.271119 2.809736 36 H 4.032202 5.491662 6.787342 11.024457 2.768888 37 H 3.215359 6.409057 7.848841 10.085334 3.494321 38 H 3.797860 2.055207 4.152960 9.740325 1.936726 39 H 5.212504 3.577064 4.908207 11.445816 2.724766 40 H 7.582949 5.776245 5.184051 15.051439 4.715226 41 H 7.523459 5.203277 5.605578 13.909324 4.717900 42 H 6.400210 3.226300 2.155050 13.071853 3.916532 43 H 3.358605 7.323517 8.675096 7.725183 5.770459 44 H 7.265467 2.101903 2.150914 12.360088 4.910853 45 H 4.092395 8.463848 10.135003 5.635983 7.100207 46 H 2.469266 5.932159 8.091593 5.651794 4.804728 47 H 5.842722 9.921744 11.777353 3.488639 8.902048 48 H 4.861380 7.893006 10.093960 3.487858 7.223517 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530192 0.000000 14 C 1.530755 3.902099 3.060335 0.000000 15 C 1.507505 2.888909 3.861470 2.489777 0.000000 16 C 3.167445 3.064903 1.393609 3.842088 4.493774 17 C 3.548177 3.661089 1.395485 3.583109 4.888552 18 C 3.670899 4.423674 5.880129 4.269743 2.216338 19 C 4.441381 4.372717 2.449588 4.855480 5.829067 20 C 4.722690 4.816546 2.436769 4.643053 6.144649 21 C 4.797888 2.528004 3.431165 6.003101 5.393360 22 C 3.914127 4.505148 6.161809 4.777069 2.434757 23 C 5.056729 5.074420 2.789001 5.162725 6.512451 24 C 4.939840 5.570861 7.019268 5.312012 3.585225 25 C 5.598231 3.473736 4.010459 6.515856 6.179950 26 C 6.159174 6.716573 8.316772 6.568968 4.720258 27 C 5.224670 5.822180 7.024045 5.364067 4.127369 28 C 7.354167 7.855824 9.421992 7.643067 5.971359 29 C 6.588019 7.103775 8.298214 6.631021 5.513020 30 C 7.537124 8.023586 9.412981 7.668835 6.301247 31 C 8.921037 9.361470 10.721539 8.980822 7.721405 32 H 1.095026 2.807075 2.642961 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189097 2.641984 34 H 2.721567 1.089888 2.897716 4.203727 3.032313 35 H 2.160379 4.171542 3.510886 1.090479 2.737328 36 H 2.170091 4.239873 2.691549 1.092352 3.443503 37 H 2.162283 4.697348 4.010399 1.092020 2.722554 38 H 3.227403 2.449603 2.686440 3.765756 3.750091 39 H 3.734342 3.917324 2.133453 3.576346 4.908111 40 H 5.159651 5.044413 3.426063 5.647482 6.479540 41 H 5.603594 5.735992 3.423553 5.339167 6.998869 42 H 4.941879 2.860904 3.751974 6.230087 5.527912 43 H 4.948928 5.362878 7.158446 5.825836 3.494337 44 H 6.457742 4.456822 4.797709 7.243015 7.037709 45 H 6.334180 6.887173 8.583436 6.863107 4.839225 46 H 4.579994 5.212713 6.172621 4.622274 3.727306 47 H 8.291488 8.764118 10.409933 8.611911 6.866475 48 H 7.059688 7.540687 8.549400 6.971586 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633793 6.767491 0.000000 19 C 1.383884 2.789543 7.991173 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401589 4.185904 6.868495 4.128886 4.805714 22 C 6.651417 7.246891 1.368359 8.006966 8.521081 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910259 7.745739 1.475051 9.257613 9.116919 25 C 4.533760 4.154353 7.383649 5.130463 4.786744 26 C 9.125230 9.106568 2.508086 10.486766 10.473630 27 C 8.098374 7.515917 2.484279 9.394691 8.888351 28 C 10.321102 10.100872 3.778926 11.674085 11.479341 29 C 9.421812 8.687405 3.763702 10.699795 10.047175 30 C 10.453317 9.913222 4.266679 11.770249 11.286022 31 C 11.807299 11.138921 5.704639 13.108799 12.500378 32 H 2.765815 3.845682 4.315068 3.985487 4.810473 33 H 4.123062 4.471049 3.658245 5.449168 5.722678 34 H 2.942123 4.210401 4.678838 4.230095 5.210267 35 H 4.552829 3.775101 4.070738 5.569236 4.934523 36 H 3.383058 2.957968 5.335183 4.158149 3.802927 37 H 4.575427 4.589118 4.290369 5.533042 5.540162 38 H 3.962979 2.852508 4.917319 5.013078 4.166517 39 H 3.354954 1.083641 6.547198 3.873148 2.148448 40 H 2.153606 3.872172 8.655849 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334857 4.694041 7.093342 3.997040 5.205308 43 H 7.566872 8.281937 2.213608 8.913882 9.544526 44 H 5.408026 4.673716 8.124521 5.877113 5.189395 45 H 9.248779 9.498293 2.735456 10.613610 10.840182 46 H 7.329477 6.550650 2.673134 8.580914 7.912133 47 H 11.257246 11.134356 4.655281 12.619145 12.511496 48 H 9.760947 8.771232 4.633783 10.983288 10.096142 21 22 23 24 25 21 C 0.000000 22 C 6.836448 0.000000 23 C 4.756816 8.825566 0.000000 24 C 7.932619 2.536754 9.768171 0.000000 25 C 2.091380 7.701585 5.218111 8.161530 0.000000 26 C 9.016639 3.022851 11.071965 1.401331 9.327136 27 C 8.097690 3.766677 9.713787 1.400830 7.978394 28 C 10.092595 4.404630 12.174689 2.421930 10.200861 29 C 9.278235 4.948050 10.948611 2.421955 8.979480 30 C 10.209911 5.203196 12.118235 2.791769 10.042104 31 C 11.472084 6.616983 13.395282 4.229745 11.160826 32 H 4.769919 4.230655 4.837870 5.697190 5.924883 33 H 3.245932 3.816540 6.102170 4.690320 3.888580 34 H 2.642889 4.443019 5.188475 5.969737 4.134628 35 H 6.321170 4.869406 5.695664 4.862488 6.510628 36 H 5.984906 5.798555 4.303508 6.374883 6.461487 37 H 6.875305 4.678240 5.931029 5.331037 7.535738 38 H 3.771050 5.621927 5.057833 5.622011 3.251378 39 H 4.681307 7.217055 3.372359 7.354226 4.239350 40 H 4.580741 8.523511 2.163012 9.986178 5.828791 41 H 5.642742 9.388621 2.141469 9.781383 5.301386 42 H 1.081183 6.860267 4.882304 8.271610 3.152296 43 H 7.556072 1.079913 9.796078 2.941718 8.487506 44 H 3.135697 8.551172 5.751578 8.773846 1.080495 45 H 9.161690 2.727306 11.317062 2.161939 9.694132 46 H 7.452061 4.030744 8.802838 2.146602 7.216383 47 H 10.967263 5.068589 13.169406 3.406317 11.137829 48 H 9.607144 5.890279 11.100392 3.406658 9.083265 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805642 6.152141 8.075716 7.531148 8.391604 33 H 5.790969 4.968468 6.889996 6.212657 7.070231 34 H 7.000843 6.436836 8.232986 7.758008 8.565544 35 H 6.182780 4.661289 7.123081 5.844567 6.977072 36 H 7.650671 6.348512 8.708107 7.583920 8.677962 37 H 6.461634 5.534676 7.555188 6.775367 7.690798 38 H 6.961065 5.265397 7.823500 6.355131 7.558981 39 H 8.745041 6.945291 9.631415 8.024848 9.310728 40 H 11.157111 10.229985 12.392801 11.561923 12.577250 41 H 11.162616 9.422468 12.094658 10.502280 11.793807 42 H 9.285856 8.598130 10.441476 9.833401 10.689164 43 H 2.916433 4.304147 4.247115 5.302378 5.277111 44 H 9.946146 8.446707 10.719035 9.338795 10.440321 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083553 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395762 3.329851 0.000000 34 H 9.944177 2.562709 1.782589 0.000000 35 H 8.225660 3.061660 4.268061 4.699096 0.000000 36 H 9.962466 2.502751 4.747438 4.522419 1.777525 37 H 9.003404 2.488262 4.908817 4.831630 1.774765 38 H 8.739330 4.038688 2.567067 3.506804 3.449898 39 H 10.467712 4.299856 4.513672 4.670847 3.444436 40 H 13.942293 4.520553 6.127527 4.696463 6.455560 41 H 12.944068 5.784562 6.577344 6.217757 5.485606 42 H 11.998060 4.678515 3.636788 2.534849 6.707016 43 H 6.619223 5.166828 4.631549 5.204863 5.931999 44 H 11.470894 6.865008 4.778156 5.186414 7.124650 45 H 4.587410 6.826086 5.996157 7.005267 6.638242 46 H 4.600930 5.591831 4.464378 5.936678 3.820845 47 H 2.674192 8.951257 7.785046 9.073299 8.137826 48 H 2.673171 8.067471 6.698016 8.297767 6.073000 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962843 4.800756 0.000000 39 H 3.093363 4.631348 2.391060 0.000000 40 H 4.977902 6.202315 5.988732 4.955757 0.000000 41 H 4.459615 6.229425 4.725963 2.502005 4.297544 42 H 6.205847 6.991675 4.582254 5.346725 4.211659 43 H 6.842894 5.655455 6.600215 8.272013 9.364251 44 H 7.148113 8.296824 3.768510 4.600399 6.604064 45 H 7.950578 6.661321 7.481512 9.248918 11.196132 46 H 5.532146 4.945169 4.343726 5.923246 9.467842 47 H 9.688495 8.460759 8.857925 10.691083 13.300746 48 H 7.839256 7.199079 6.447333 8.003407 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128458 0.000000 43 H 10.430953 7.511355 0.000000 44 H 5.504414 4.168697 9.340400 0.000000 45 H 11.600744 9.309110 2.267591 10.392445 0.000000 46 H 8.400500 8.019864 4.773709 7.653114 4.295278 47 H 13.147832 11.269357 4.703299 11.666483 2.461430 48 H 10.446697 10.252868 6.322224 9.328033 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557564740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3441 3134. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000615 -0.000003135 -0.000001928 2 9 0.000000551 -0.000002456 -0.000000114 3 9 -0.000000213 0.000001280 0.000000520 4 8 -0.000000268 0.000001381 0.000000568 5 7 -0.000000035 -0.000001087 0.000002882 6 7 0.000000325 -0.000000165 -0.000001424 7 7 -0.000000324 0.000000573 0.000003913 8 7 -0.000000262 -0.000001393 0.000005219 9 7 -0.000000414 0.000002729 -0.000000996 10 6 0.000000147 0.000000150 0.000000183 11 6 0.000000303 -0.000000491 -0.000001571 12 6 0.000000279 -0.000001483 0.000001434 13 6 0.000000151 0.000000366 0.000000392 14 6 -0.000000021 0.000001056 -0.000002700 15 6 0.000000166 -0.000001089 -0.000001664 16 6 0.000000033 -0.000000911 0.000000314 17 6 -0.000000634 0.000001938 0.000000256 18 6 0.000000602 -0.000001044 -0.000001649 19 6 -0.000000155 -0.000000617 -0.000000118 20 6 -0.000000559 0.000002216 0.000000754 21 6 -0.000000018 -0.000001899 0.000004012 22 6 0.000000625 -0.000002738 -0.000002143 23 6 -0.000000052 0.000001005 0.000000516 24 6 0.000000120 -0.000000335 -0.000001456 25 6 0.000000071 -0.000000136 0.000005152 26 6 0.000000033 -0.000001169 -0.000002069 27 6 -0.000000165 0.000001322 -0.000000723 28 6 0.000000156 -0.000000401 -0.000001831 29 6 -0.000000383 0.000002167 -0.000000847 30 6 -0.000000007 0.000001295 -0.000001293 31 6 -0.000000537 0.000002093 -0.000000965 32 1 0.000000318 -0.000001473 -0.000001860 33 1 0.000000201 -0.000001446 0.000001617 34 1 0.000000360 -0.000002642 0.000001084 35 1 -0.000000237 0.000002007 -0.000002413 36 1 -0.000000168 0.000001483 -0.000002751 37 1 0.000000106 0.000000655 -0.000004036 38 1 -0.000000440 0.000001541 0.000001920 39 1 -0.000000573 0.000002941 0.000000795 40 1 0.000000365 -0.000001605 -0.000000005 41 1 -0.000000666 0.000003488 0.000000970 42 1 0.000000330 -0.000003207 0.000003402 43 1 0.000000838 -0.000003758 -0.000002008 44 1 -0.000000624 0.000001057 0.000006199 45 1 0.000000638 -0.000002458 -0.000002344 46 1 -0.000000304 0.000002022 -0.000000724 47 1 0.000000347 -0.000001056 -0.000002044 48 1 -0.000000623 0.000003430 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000127 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= 1.91D-11 DEPred=-1.15D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00188 0.00257 0.00328 0.00488 0.00606 Eigenvalues --- 0.00932 0.00986 0.01290 0.01493 0.01512 Eigenvalues --- 0.01650 0.01843 0.01966 0.02092 0.02113 Eigenvalues --- 0.02149 0.02157 0.02188 0.02192 0.02198 Eigenvalues --- 0.02205 0.02213 0.02218 0.02239 0.02266 Eigenvalues --- 0.02273 0.02284 0.02293 0.02319 0.02473 Eigenvalues --- 0.02508 0.02779 0.02897 0.02994 0.04078 Eigenvalues --- 0.04898 0.05169 0.05379 0.05636 0.05699 Eigenvalues --- 0.05726 0.05879 0.06664 0.06944 0.07204 Eigenvalues --- 0.07904 0.08440 0.08744 0.09238 0.12348 Eigenvalues --- 0.14093 0.14990 0.15181 0.15967 0.15991 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16018 Eigenvalues --- 0.16031 0.16048 0.16105 0.16288 0.17322 Eigenvalues --- 0.17727 0.20118 0.20569 0.20927 0.22045 Eigenvalues --- 0.22443 0.22755 0.23079 0.23746 0.24097 Eigenvalues --- 0.24256 0.24572 0.24918 0.25001 0.25198 Eigenvalues --- 0.25523 0.25968 0.26332 0.26944 0.27873 Eigenvalues --- 0.28465 0.29122 0.29997 0.31190 0.31722 Eigenvalues --- 0.32513 0.33884 0.34110 0.34145 0.34560 Eigenvalues --- 0.34574 0.34613 0.34942 0.35098 0.35210 Eigenvalues --- 0.35465 0.35485 0.35534 0.35620 0.35683 Eigenvalues --- 0.35718 0.35777 0.35934 0.36213 0.36485 Eigenvalues --- 0.37530 0.40057 0.40925 0.42164 0.42555 Eigenvalues --- 0.43067 0.43496 0.44468 0.46057 0.46155 Eigenvalues --- 0.46460 0.46793 0.47335 0.47574 0.47654 Eigenvalues --- 0.48160 0.49325 0.49784 0.50251 0.52306 Eigenvalues --- 0.52930 0.53254 0.55270 0.56542 0.60594 Eigenvalues --- 0.63317 0.66005 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.81939934D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21971 0.78029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.281569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757135 -1.551670 2.612935 2 9 0 -3.555097 -0.922783 1.741031 3 9 0 -6.939265 -0.986343 -1.489668 4 8 0 -0.783665 0.305876 -1.222800 5 7 0 -2.202647 2.004554 0.783873 6 7 0 1.568928 -1.037425 0.238783 7 7 0 -1.993804 2.742322 -0.326074 8 7 0 -3.828318 3.466551 0.764702 9 7 0 8.696010 0.782098 -1.730418 10 6 0 -1.506523 -0.179916 -0.117334 11 6 0 -0.867716 -1.538443 0.290339 12 6 0 -1.386782 0.833842 1.046026 13 6 0 -2.976342 -0.397642 -0.489752 14 6 0 -0.783189 -2.491338 -0.904674 15 6 0 0.498400 -1.350278 0.899350 16 6 0 -3.934560 -0.763530 0.453694 17 6 0 -3.420681 -0.238489 -1.802997 18 6 0 2.668652 -0.933058 1.066940 19 6 0 -5.270125 -0.967423 0.153981 20 6 0 -4.752590 -0.434116 -2.157523 21 6 0 -3.305216 2.438836 1.412649 22 6 0 2.415546 -1.174338 2.389864 23 6 0 -5.652266 -0.795302 -1.167854 24 6 0 3.973390 -0.574189 0.479875 25 6 0 -2.992447 3.607958 -0.292990 26 6 0 5.157647 -0.666707 1.223316 27 6 0 4.033511 -0.131341 -0.847754 28 6 0 6.374791 -0.316731 0.660799 29 6 0 5.246244 0.219641 -1.421584 30 6 0 6.420264 0.128650 -0.665900 31 6 0 7.680863 0.490601 -1.255524 32 1 0 -1.519946 -1.970051 1.056755 33 1 0 -0.342286 1.143729 1.130132 34 1 0 -1.717394 0.407349 1.992945 35 1 0 -0.124243 -2.073209 -1.666319 36 1 0 -1.773026 -2.650727 -1.338322 37 1 0 -0.383662 -3.455807 -0.584231 38 1 0 -1.025754 1.241023 -1.342366 39 1 0 -2.695447 0.037603 -2.559362 40 1 0 -5.980280 -1.247131 0.921854 41 1 0 -5.094481 -0.311577 -3.178022 42 1 0 -3.673123 1.985879 2.322830 43 1 0 3.094748 -1.143903 3.228894 44 1 0 -3.114141 4.364717 -1.054550 45 1 0 5.135034 -1.025925 2.246367 46 1 0 3.116488 -0.064058 -1.421016 47 1 0 7.289146 -0.391512 1.238416 48 1 0 5.289820 0.564549 -2.448540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739881 4.679108 0.000000 4 O 4.531821 4.239662 6.295431 0.000000 5 N 4.975189 3.363715 6.045660 2.987600 0.000000 6 N 2.561260 5.340930 8.682137 3.078211 4.876017 7 N 5.885899 4.488157 6.301942 2.864407 1.349036 8 N 7.044493 4.504900 5.881194 4.817669 2.186460 9 N 9.345422 12.847070 15.736809 9.505193 11.251523 10 C 3.802661 2.863918 5.661122 1.407328 2.463467 11 C 2.834566 3.115375 6.351137 2.387084 3.818173 12 C 3.569629 2.875823 6.369685 2.406256 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826884 14 C 3.953372 4.140483 6.364314 2.815246 5.007903 15 C 1.744671 4.161973 7.820403 2.981620 4.308583 16 C 5.224508 1.351514 3.585325 3.725909 3.281895 17 C 6.219247 3.611988 3.610803 2.754416 3.634108 18 C 2.535089 6.260157 9.942392 4.323929 5.695546 19 C 6.535722 2.337101 2.342642 4.862626 4.317272 20 C 7.373144 4.107494 2.352134 4.144111 4.593597 21 C 5.819580 3.386851 5.775951 4.225320 1.341498 22 C 1.715363 6.011061 10.129097 5.047508 5.832004 23 C 7.479765 3.588312 1.340308 4.991882 4.852660 24 C 3.981170 7.641345 11.096622 5.128664 6.699684 25 C 7.008960 4.998142 6.173897 4.080075 2.086701 26 C 4.698799 8.731868 12.401521 6.498353 7.842364 27 C 4.972760 8.056995 11.024740 4.851496 6.790723 28 C 6.074040 10.006842 13.503221 7.428263 8.886841 29 C 6.290229 9.421830 12.245230 6.033802 7.970943 30 C 6.756127 10.315360 13.431262 7.227596 8.942899 31 C 8.189863 11.714256 14.696405 8.466607 10.204653 32 H 2.789594 2.388900 6.068028 3.304289 4.042033 33 H 3.266895 3.868569 7.410850 2.536356 2.078908 34 H 3.216432 2.282513 6.429534 3.350099 2.061162 35 H 4.400096 4.970340 6.903405 2.508304 5.191469 36 H 4.818928 3.955247 5.429834 3.119884 5.134191 37 H 3.892176 4.677719 7.063568 3.836409 5.915739 38 H 5.159673 4.537287 6.320797 0.973346 2.547341 39 H 6.418626 4.489401 4.494742 2.348036 3.910111 40 H 6.953076 2.580265 2.608275 5.832339 4.986282 41 H 8.325528 5.190410 2.590189 4.773601 5.424369 42 H 5.676759 2.968625 5.834118 4.872666 2.128624 43 H 2.451554 6.817850 11.089232 6.079600 6.629729 44 H 7.964977 5.997281 6.592022 4.683334 3.127457 45 H 4.424565 8.705423 12.639154 6.988549 8.072437 46 H 4.904314 7.432766 10.098192 3.922670 6.118324 47 H 6.775134 10.868877 14.499791 8.468425 9.800095 48 H 7.116329 9.899355 12.364272 6.201337 8.286083 6 7 8 9 10 6 N 0.000000 7 N 5.224808 0.000000 8 N 7.049301 2.253827 0.000000 9 N 7.614703 10.958412 13.049547 0.000000 10 C 3.212560 2.969931 4.411965 10.373967 0.000000 11 C 2.488154 4.469116 5.834393 10.046553 1.555593 12 C 3.590196 2.427639 3.601582 10.458203 1.547724 13 C 4.647533 3.294168 4.151084 11.797238 1.531818 14 C 2.992292 5.402922 6.896090 10.062427 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514488 4.082349 4.242829 12.910871 2.561648 17 C 5.450079 3.619739 4.526209 12.159813 2.551252 18 C 1.380626 6.098148 7.852294 6.862653 4.404750 19 C 6.839937 4.972619 4.702330 14.200869 3.854669 20 C 6.787330 4.588558 4.960734 13.510234 3.842386 21 C 6.100789 2.198877 1.322750 12.516112 3.526188 22 C 2.315741 6.492990 7.947631 7.761996 4.759995 23 C 7.360904 5.158268 5.022445 14.445681 4.320819 24 C 2.460518 6.874315 8.790640 5.387768 5.526442 25 C 6.532114 1.322009 1.355502 12.110809 4.072691 26 C 3.739738 8.072505 9.901601 4.831520 6.815092 27 C 2.841781 6.697658 8.795066 4.832428 5.588189 28 C 4.877890 8.964659 10.882437 3.509046 7.920816 29 C 4.226072 7.744829 9.882810 3.508934 6.889164 30 C 5.070862 8.817216 10.872977 2.595999 7.951735 31 C 6.474841 9.976638 12.058143 1.158023 9.281871 32 H 3.328665 4.933885 5.913587 10.941134 2.140853 33 H 3.033921 2.720946 4.204932 9.487060 2.159550 34 H 3.995544 3.302476 3.914498 11.065389 2.200596 35 H 2.751198 5.336746 7.093586 9.271124 2.809735 36 H 4.032203 5.491663 6.787342 11.024461 2.768888 37 H 3.215359 6.409057 7.848842 10.085337 3.494321 38 H 3.797859 2.055206 4.152959 9.740322 1.936726 39 H 5.212503 3.577064 4.908205 11.445816 2.724766 40 H 7.582949 5.776249 5.184056 15.051438 4.715226 41 H 7.523459 5.203278 5.605577 13.909324 4.717900 42 H 6.400213 3.226300 2.155050 13.071854 3.916532 43 H 3.358605 7.323517 8.675100 7.725178 5.770460 44 H 7.265465 2.101903 2.150913 12.360081 4.910855 45 H 4.092387 8.463892 10.135055 5.635984 7.100218 46 H 2.469275 5.932096 8.091532 5.651794 4.804711 47 H 5.842719 9.921780 11.777395 3.488639 8.902058 48 H 4.861385 7.892955 10.093908 3.487858 7.223506 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060334 0.000000 15 C 1.507505 2.888911 3.861470 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842085 4.493774 17 C 3.548177 3.661088 1.395485 3.583109 4.888552 18 C 3.670899 4.423677 5.880129 4.269743 2.216338 19 C 4.441380 4.372717 2.449588 4.855477 5.829067 20 C 4.722691 4.816545 2.436769 4.643052 6.144649 21 C 4.797889 2.528004 3.431165 6.003101 5.393362 22 C 3.914127 4.505152 6.161811 4.777068 2.434757 23 C 5.056729 5.074419 2.789001 5.162723 6.512451 24 C 4.939840 5.570864 7.019268 5.312013 3.585224 25 C 5.598232 3.473736 4.010462 6.515856 6.179950 26 C 6.159170 6.716594 8.316777 6.568954 4.720255 27 C 5.224674 5.822161 7.024039 5.364087 4.127371 28 C 7.354164 7.855841 9.421996 7.643056 5.971357 29 C 6.588023 7.103758 8.298209 6.631038 5.513021 30 C 7.537124 8.023587 9.412981 7.668838 6.301246 31 C 8.921038 9.361470 10.721539 8.980826 7.721405 32 H 1.095026 2.807074 2.642961 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189098 2.641985 34 H 2.721567 1.089888 2.897713 4.203727 3.032317 35 H 2.160379 4.171542 3.510883 1.090479 2.737329 36 H 2.170091 4.239872 2.691548 1.092352 3.443503 37 H 2.162283 4.697348 4.010398 1.092020 2.722554 38 H 3.227403 2.449602 2.686441 3.765757 3.750089 39 H 3.734342 3.917323 2.133453 3.576347 4.908111 40 H 5.159650 5.044412 3.426063 5.647478 6.479540 41 H 5.603594 5.735991 3.423553 5.339167 6.998869 42 H 4.941880 2.860904 3.751972 6.230086 5.527915 43 H 4.948928 5.362882 7.158447 5.825836 3.494337 44 H 6.457744 4.456822 4.797713 7.243016 7.037708 45 H 6.334171 6.887208 8.583444 6.863079 4.839219 46 H 4.580003 5.212673 6.172610 4.622313 3.727311 47 H 8.291484 8.764145 10.409940 8.611893 6.866472 48 H 7.059695 7.540658 8.549392 6.971614 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633793 6.767491 0.000000 19 C 1.383884 2.789543 7.991173 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401591 4.185902 6.868499 4.128888 4.805712 22 C 6.651418 7.246892 1.368359 8.006968 8.521082 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910259 7.745739 1.475051 9.257614 9.116919 25 C 4.533764 4.154354 7.383649 5.130468 4.786747 26 C 9.125235 9.106571 2.508086 10.486769 10.473632 27 C 8.098369 7.515913 2.484279 9.394687 8.888348 28 C 10.321106 10.100875 3.778925 11.674088 11.479343 29 C 9.421807 8.687402 3.763701 10.699792 10.047173 30 C 10.453317 9.913222 4.266679 11.770249 11.286022 31 C 11.807299 11.138921 5.704639 13.108799 12.500378 32 H 2.765815 3.845683 4.315068 3.985487 4.810474 33 H 4.123062 4.471050 3.658249 5.449168 5.722678 34 H 2.942120 4.210399 4.678844 4.230092 5.210264 35 H 4.552826 3.775099 4.070738 5.569233 4.934521 36 H 3.383054 2.957968 5.335183 4.158146 3.802927 37 H 4.575425 4.589118 4.290367 5.533040 5.540162 38 H 3.962980 2.852509 4.917318 5.013080 4.166518 39 H 3.354954 1.083641 6.547198 3.873148 2.148448 40 H 2.153605 3.872172 8.655849 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334857 4.694037 7.093347 3.997038 5.205304 43 H 7.566874 8.281939 2.213607 8.913884 9.544527 44 H 5.408032 4.673719 8.124521 5.877119 5.189399 45 H 9.248786 9.498297 2.735455 10.613615 10.840184 46 H 7.329466 6.550642 2.673134 8.580907 7.912128 47 H 11.257253 11.134361 4.655281 12.619150 12.511499 48 H 9.760939 8.771227 4.633783 10.983282 10.096139 21 22 23 24 25 21 C 0.000000 22 C 6.836454 0.000000 23 C 4.756816 8.825567 0.000000 24 C 7.932622 2.536753 9.768171 0.000000 25 C 2.091380 7.701588 5.218115 8.161529 0.000000 26 C 9.016667 3.022853 11.071967 1.401331 9.327163 27 C 8.097663 3.766673 9.713784 1.400830 7.978359 28 C 10.092619 4.404631 12.174691 2.421930 10.200885 29 C 9.278209 4.948047 10.948608 2.421955 8.979446 30 C 10.209910 5.203194 12.118235 2.791768 10.042100 31 C 11.472083 6.616981 13.395282 4.229744 11.160821 32 H 4.769920 4.230655 4.837871 5.697189 5.924884 33 H 3.245931 3.816543 6.102170 4.690324 3.888580 34 H 2.642889 4.443026 5.188472 5.969742 4.134628 35 H 6.321169 4.869407 5.695661 4.862490 6.510628 36 H 5.984905 5.798554 4.303506 6.374884 6.461489 37 H 6.875306 4.678238 5.931028 5.331037 7.535739 38 H 3.771049 5.621926 5.057835 5.622010 3.251377 39 H 4.681304 7.217055 3.372359 7.354225 4.239350 40 H 4.580743 8.523512 2.163012 9.986178 5.828797 41 H 5.642739 9.388622 2.141469 9.781383 5.301388 42 H 1.081183 6.860274 4.882300 8.271614 3.152297 43 H 7.556077 1.079913 9.796080 2.941716 8.487508 44 H 3.135697 8.551173 5.751584 8.773844 1.080495 45 H 9.161739 2.727312 11.317064 2.161938 9.694181 46 H 7.452007 4.030738 8.802833 2.146602 7.216317 47 H 10.967302 5.068592 13.169409 3.406316 11.137868 48 H 9.607100 5.890274 11.100388 3.406658 9.083209 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805637 6.152146 8.075712 7.531152 8.391604 33 H 5.790995 4.968444 6.890017 6.212637 7.070233 34 H 7.000865 6.436821 8.233004 7.757996 8.565547 35 H 6.182767 4.661311 7.123071 5.844587 6.977076 36 H 7.650657 6.348531 8.708097 7.583937 8.677965 37 H 6.461611 5.534703 7.555170 6.775391 7.690800 38 H 6.961078 5.265376 7.823511 6.355113 7.558978 39 H 8.745043 6.945287 9.631417 8.024845 9.310728 40 H 11.157114 10.229981 12.392804 11.561919 12.577250 41 H 11.162617 9.422466 12.094659 10.502279 11.793807 42 H 9.285884 8.598107 10.441501 9.833379 10.689166 43 H 2.916438 4.304139 4.247117 5.302370 5.277107 44 H 9.946174 8.446670 10.719058 9.338758 10.440315 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395763 3.329849 0.000000 34 H 9.944180 2.562707 1.782589 0.000000 35 H 8.225665 3.061660 4.268064 4.699096 0.000000 36 H 9.962471 2.502750 4.747439 4.522417 1.777525 37 H 9.003407 2.488262 4.908818 4.831631 1.774765 38 H 8.739328 4.038688 2.567068 3.506804 3.449898 39 H 10.467712 4.299858 4.513673 4.670845 3.444436 40 H 13.942292 4.520552 6.127526 4.696460 6.455557 41 H 12.944068 5.784563 6.577345 6.217754 5.485604 42 H 11.998061 4.678515 3.636788 2.534849 6.707015 43 H 6.619218 5.166828 4.631551 5.204870 5.932000 44 H 11.470888 6.865009 4.778156 5.186414 7.124650 45 H 4.587410 6.826076 5.996200 7.005303 6.638216 46 H 4.600930 5.591841 4.464328 5.936646 3.820890 47 H 2.674191 8.951251 7.785078 9.073327 8.137809 48 H 2.673171 8.067478 6.697982 8.297743 6.073032 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962846 4.800756 0.000000 39 H 3.093366 4.631350 2.391061 0.000000 40 H 4.977897 6.202312 5.988734 4.955757 0.000000 41 H 4.459616 6.229426 4.725964 2.502005 4.297544 42 H 6.205845 6.991674 4.582252 5.346721 4.211658 43 H 6.842894 5.655454 6.600214 8.272014 9.364253 44 H 7.148116 8.296826 3.768510 4.600400 6.604072 45 H 7.950552 6.661278 7.481534 9.248921 11.196137 46 H 5.532183 4.945222 4.343684 5.923238 9.467835 47 H 9.688477 8.460729 8.857943 10.691087 13.300751 48 H 7.839285 7.199119 6.447303 8.003402 11.901970 41 42 43 44 45 41 H 0.000000 42 H 6.128453 0.000000 43 H 10.430954 7.511363 0.000000 44 H 5.504417 4.168697 9.340401 0.000000 45 H 11.600744 9.309159 2.267607 10.392495 0.000000 46 H 8.400497 8.019816 4.773699 7.653044 4.295278 47 H 13.147833 11.269396 4.703304 11.666524 2.461431 48 H 10.446695 10.252829 6.322215 9.327971 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556624643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000717 -0.000003149 -0.000002017 2 9 0.000000496 -0.000002441 -0.000000184 3 9 -0.000000288 0.000001272 0.000000509 4 8 -0.000000262 0.000001412 0.000000642 5 7 -0.000000020 -0.000001146 0.000003168 6 7 0.000000036 -0.000000156 -0.000001513 7 7 -0.000000210 0.000000301 0.000003912 8 7 -0.000000078 -0.000001383 0.000005235 9 7 -0.000000513 0.000002731 -0.000000943 10 6 -0.000000056 0.000000032 0.000000211 11 6 0.000000224 -0.000000438 -0.000001567 12 6 0.000000213 -0.000001433 0.000001442 13 6 -0.000000075 0.000000344 0.000000269 14 6 -0.000000021 0.000001026 -0.000002751 15 6 0.000000394 -0.000001090 -0.000001645 16 6 0.000000136 -0.000000866 0.000000090 17 6 -0.000000376 0.000001914 0.000000624 18 6 0.000000255 -0.000001123 -0.000001688 19 6 0.000000111 -0.000000616 0.000000164 20 6 -0.000000504 0.000002253 0.000000661 21 6 0.000000083 -0.000001956 0.000003822 22 6 0.000000621 -0.000002808 -0.000001812 23 6 -0.000000190 0.000000991 0.000000437 24 6 0.000000185 -0.000000309 -0.000001493 25 6 -0.000000352 0.000000142 0.000005216 26 6 0.000000436 -0.000001099 -0.000001875 27 6 -0.000000166 0.000001345 -0.000001111 28 6 0.000000124 -0.000000323 -0.000001828 29 6 -0.000000242 0.000002088 -0.000000794 30 6 -0.000000165 0.000001286 -0.000001278 31 6 -0.000000380 0.000002093 -0.000001034 32 1 0.000000373 -0.000001436 -0.000001911 33 1 0.000000187 -0.000001442 0.000001591 34 1 0.000000424 -0.000002584 0.000001021 35 1 -0.000000241 0.000001999 -0.000002392 36 1 -0.000000118 0.000001487 -0.000002730 37 1 0.000000109 0.000000662 -0.000004035 38 1 -0.000000431 0.000001540 0.000001871 39 1 -0.000000606 0.000002926 0.000000785 40 1 0.000000302 -0.000001607 -0.000000027 41 1 -0.000000712 0.000003488 0.000000911 42 1 0.000000389 -0.000003140 0.000003362 43 1 0.000000849 -0.000003756 -0.000002001 44 1 -0.000000578 0.000001040 0.000006172 45 1 0.000000588 -0.000002369 -0.000002314 46 1 -0.000000336 0.000001928 -0.000000704 47 1 0.000000301 -0.000000974 -0.000002035 48 1 -0.000000633 0.000003345 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000038 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= -2.64D-11 DEPred=-5.28D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00269 0.00364 0.00467 0.00587 Eigenvalues --- 0.00909 0.00987 0.01326 0.01510 0.01514 Eigenvalues --- 0.01637 0.01843 0.01953 0.02093 0.02112 Eigenvalues --- 0.02149 0.02155 0.02185 0.02194 0.02199 Eigenvalues --- 0.02203 0.02213 0.02218 0.02239 0.02271 Eigenvalues --- 0.02276 0.02284 0.02298 0.02320 0.02491 Eigenvalues --- 0.02512 0.02750 0.02850 0.02910 0.04076 Eigenvalues --- 0.04885 0.05176 0.05367 0.05637 0.05708 Eigenvalues --- 0.05727 0.05839 0.06685 0.07099 0.07176 Eigenvalues --- 0.07886 0.08466 0.08755 0.09236 0.12379 Eigenvalues --- 0.13955 0.14890 0.15178 0.15971 0.15992 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16016 Eigenvalues --- 0.16032 0.16048 0.16103 0.16302 0.17309 Eigenvalues --- 0.17793 0.20109 0.20472 0.20508 0.22048 Eigenvalues --- 0.22435 0.22761 0.23110 0.23747 0.24105 Eigenvalues --- 0.24272 0.24645 0.24919 0.25000 0.25174 Eigenvalues --- 0.25541 0.25980 0.26328 0.27014 0.27902 Eigenvalues --- 0.28454 0.29129 0.29947 0.31159 0.31661 Eigenvalues --- 0.32477 0.33814 0.34126 0.34187 0.34559 Eigenvalues --- 0.34574 0.34624 0.34943 0.35039 0.35196 Eigenvalues --- 0.35465 0.35486 0.35538 0.35624 0.35669 Eigenvalues --- 0.35706 0.35789 0.35933 0.36224 0.36498 Eigenvalues --- 0.37369 0.40105 0.41055 0.42191 0.42547 Eigenvalues --- 0.42956 0.43468 0.44429 0.46030 0.46255 Eigenvalues --- 0.46524 0.46903 0.47366 0.47541 0.47683 Eigenvalues --- 0.48144 0.49345 0.49839 0.50423 0.52330 Eigenvalues --- 0.52923 0.53412 0.55309 0.56575 0.60640 Eigenvalues --- 0.63616 0.66058 1.30249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.70521531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69195 0.30805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 0.00000 -0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 -0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 -0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 -0.00000 -0.00000 2.00343 A46 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 -0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 -0.00000 0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 -0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 -0.00000 0.00000 0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 0.00000 0.00000 2.00098 A67 2.12474 0.00000 -0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07702 0.00000 -0.00000 0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 -0.00000 0.00000 0.00000 2.07684 A74 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A78 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 -0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 -0.00000 0.00000 0.00000 3.14160 D1 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 -0.00000 -0.00000 0.00000 0.00000 -0.00616 D4 3.12654 0.00000 0.00000 0.00000 0.00000 3.12655 D5 -2.89926 0.00000 -0.00000 0.00000 0.00000 -2.89926 D6 -0.82039 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -2.94473 D43 1.25803 0.00000 0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 -0.00000 0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D48 -3.04226 -0.00000 0.00000 -0.00000 -0.00000 -3.04227 D49 0.10070 -0.00000 0.00000 -0.00001 -0.00001 0.10070 D50 1.18267 -0.00000 0.00000 -0.00001 -0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 -0.00001 -0.00001 -1.95756 D52 -0.93613 0.00000 0.00000 -0.00000 -0.00000 -0.93614 D53 2.20683 0.00000 0.00000 -0.00001 -0.00001 2.20682 D54 1.10636 -0.00000 0.00000 0.00000 0.00000 1.10636 D55 -0.99474 0.00000 0.00000 0.00000 0.00000 -0.99473 D56 -3.08718 0.00000 0.00000 0.00000 0.00000 -3.08718 D57 -1.06254 0.00000 0.00000 0.00000 0.00000 -1.06254 D58 3.11956 0.00000 0.00000 0.00000 0.00000 3.11956 D59 1.02711 0.00000 0.00000 0.00000 0.00000 1.02711 D60 -3.12855 -0.00000 0.00000 0.00000 0.00000 -3.12854 D61 1.05355 -0.00000 0.00000 0.00000 0.00000 1.05355 D62 -1.03890 -0.00000 0.00000 0.00000 0.00000 -1.03890 D63 1.86196 -0.00000 -0.00000 0.00000 0.00000 1.86196 D64 -1.28268 -0.00000 -0.00000 0.00000 0.00000 -1.28268 D65 -2.25686 -0.00000 -0.00000 0.00000 0.00000 -2.25686 D66 0.88168 -0.00000 -0.00000 0.00000 0.00000 0.88168 D67 -0.17293 -0.00000 -0.00000 0.00000 0.00000 -0.17293 D68 2.96561 -0.00000 -0.00000 0.00000 0.00000 2.96561 D69 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D70 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D71 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13523 D72 -0.00236 0.00000 -0.00000 0.00000 0.00000 -0.00236 D73 3.14035 0.00000 -0.00000 0.00000 0.00000 3.14035 D74 0.00757 -0.00000 -0.00000 0.00000 0.00000 0.00757 D75 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D77 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00142 D82 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 -0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 -0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 -0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95668 -0.00000 -0.00001 0.00000 -0.00001 -2.95669 D90 0.18500 -0.00000 -0.00001 0.00000 -0.00001 0.18498 D91 0.19316 -0.00000 -0.00001 0.00000 -0.00001 0.19314 D92 -2.94836 -0.00000 -0.00001 0.00000 -0.00001 -2.94837 D93 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 -0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00216 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=-1.056287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551666 2.612941 2 9 0 -3.555101 -0.922797 1.741028 3 9 0 -6.939257 -0.986341 -1.489684 4 8 0 -0.783660 0.305885 -1.222786 5 7 0 -2.202654 2.004556 0.783883 6 7 0 1.568930 -1.037419 0.238788 7 7 0 -1.993797 2.742334 -0.326055 8 7 0 -3.828344 3.466531 0.764684 9 7 0 8.696010 0.782082 -1.730435 10 6 0 -1.506522 -0.179910 -0.117325 11 6 0 -0.867714 -1.538438 0.290349 12 6 0 -1.386789 0.833845 1.046039 13 6 0 -2.976339 -0.397638 -0.489750 14 6 0 -0.783189 -2.491333 -0.904665 15 6 0 0.498402 -1.350272 0.899357 16 6 0 -3.934559 -0.763536 0.453691 17 6 0 -3.420673 -0.238476 -1.802995 18 6 0 2.668656 -0.933055 1.066942 19 6 0 -5.270123 -0.967430 0.153971 20 6 0 -4.752581 -0.434103 -2.157527 21 6 0 -3.305243 2.438819 1.412636 22 6 0 2.415553 -1.174337 2.389866 23 6 0 -5.652260 -0.795300 -1.167864 24 6 0 3.973393 -0.574188 0.479872 25 6 0 -2.992451 3.607956 -0.292987 26 6 0 5.157650 -0.666698 1.223314 27 6 0 4.033513 -0.131353 -0.847760 28 6 0 6.374794 -0.316727 0.660793 29 6 0 5.246245 0.219625 -1.421594 30 6 0 6.420265 0.128642 -0.665910 31 6 0 7.680864 0.490589 -1.255538 32 1 0 -1.519943 -1.970045 1.056766 33 1 0 -0.342294 1.143733 1.130152 34 1 0 -1.717406 0.407349 1.992954 35 1 0 -0.124244 -2.073205 -1.666310 36 1 0 -1.773027 -2.650721 -1.338311 37 1 0 -0.383663 -3.455803 -0.584222 38 1 0 -1.025747 1.241033 -1.342348 39 1 0 -2.695438 0.037624 -2.559355 40 1 0 -5.980280 -1.247145 0.921839 41 1 0 -5.094469 -0.311557 -3.178026 42 1 0 -3.673166 1.985851 2.322807 43 1 0 3.094757 -1.143906 3.228894 44 1 0 -3.114137 4.364719 -1.054545 45 1 0 5.135038 -1.025907 2.246369 46 1 0 3.116490 -0.064076 -1.421023 47 1 0 7.289149 -0.391501 1.238410 48 1 0 5.289820 0.564524 -2.448553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739889 4.679108 0.000000 4 O 4.531817 4.239662 6.295431 0.000000 5 N 4.975194 3.363723 6.045658 2.987599 0.000000 6 N 2.561260 5.340931 8.682134 3.078204 4.876021 7 N 5.885897 4.488171 6.301954 2.864409 1.349036 8 N 7.044503 4.504898 5.881159 4.817657 2.186460 9 N 9.345422 12.847076 15.736799 9.505188 11.251538 10 C 3.802662 2.863918 5.661122 1.407328 2.463466 11 C 2.834566 3.115370 6.351138 2.387084 3.818173 12 C 3.569633 2.875826 6.369683 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826882 14 C 3.953371 4.140469 6.364308 2.815250 5.007902 15 C 1.744671 4.161975 7.820405 2.981615 4.308586 16 C 5.224516 1.351514 3.585325 3.725909 3.281898 17 C 6.219251 3.611988 3.610803 2.754417 3.634102 18 C 2.535089 6.260163 9.942392 4.323923 5.695554 19 C 6.535731 2.337101 2.342641 4.862627 4.317273 20 C 7.373151 4.107494 2.352134 4.144111 4.593591 21 C 5.819594 3.386847 5.775919 4.225309 1.341499 22 C 1.715363 6.011071 10.129103 5.047502 5.832014 23 C 7.479773 3.588312 1.340308 4.991882 4.852658 24 C 3.981170 7.641352 11.096619 5.128658 6.699694 25 C 7.008963 4.998151 6.173890 4.080068 2.086701 26 C 4.698799 8.731875 12.401520 6.498346 7.842371 27 C 4.972760 8.057001 11.024734 4.851492 6.790739 28 C 6.074040 10.006849 13.503217 7.428255 8.886851 29 C 6.290230 9.421836 12.245222 6.033799 7.970960 30 C 6.756128 10.315367 13.431255 7.227590 8.942913 31 C 8.189863 11.714263 14.696396 8.466602 10.204668 32 H 2.789594 2.388893 6.068034 3.304290 4.042031 33 H 3.266894 3.868571 7.410849 2.536358 2.078908 34 H 3.216444 2.282515 6.429530 3.350099 2.061162 35 H 4.400094 4.970329 6.903396 2.508309 5.191471 36 H 4.818928 3.955229 5.429825 3.119890 5.134188 37 H 3.892174 4.677704 7.063562 3.836412 5.915738 38 H 5.159668 4.537290 6.320799 0.973346 2.547339 39 H 6.418628 4.489401 4.494742 2.348036 3.910102 40 H 6.953086 2.580265 2.608275 5.832339 4.986286 41 H 8.325534 5.190410 2.590189 4.773601 5.424361 42 H 5.676780 2.968609 5.834069 4.872654 2.128624 43 H 2.451553 6.817862 11.089240 6.079595 6.629740 44 H 7.964977 5.997291 6.592020 4.683328 3.127458 45 H 4.424565 8.705430 12.639156 6.988540 8.072441 46 H 4.904315 7.432771 10.098184 3.922670 6.118344 47 H 6.775134 10.868884 14.499788 8.468417 9.800102 48 H 7.116330 9.899360 12.364260 6.201335 8.286103 6 7 8 9 10 6 N 0.000000 7 N 5.224806 0.000000 8 N 7.049305 2.253827 0.000000 9 N 7.614703 10.958414 13.049571 0.000000 10 C 3.212560 2.969935 4.411953 10.373968 0.000000 11 C 2.488154 4.469118 5.834384 10.046552 1.555593 12 C 3.590203 2.427639 3.601581 10.458218 1.547724 13 C 4.647532 3.294178 4.151063 11.797235 1.531818 14 C 2.992292 5.402927 6.896074 10.062423 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534386 16 C 5.514488 4.082362 4.242814 12.910872 2.561648 17 C 5.450075 3.619745 4.526174 12.159803 2.551252 18 C 1.380626 6.098146 7.852307 6.862653 4.404750 19 C 6.839936 4.972633 4.702308 14.200867 3.854669 20 C 6.787327 4.588565 4.960694 13.510222 3.842387 21 C 6.100796 2.198877 1.322750 12.516139 3.526177 22 C 2.315741 6.492989 7.947649 7.761997 4.759997 23 C 7.360901 5.158279 5.022411 14.445673 4.320819 24 C 2.460518 6.874314 8.790656 5.387767 5.526443 25 C 6.532112 1.322008 1.355502 12.110819 4.072686 26 C 3.739739 8.072499 9.901617 4.831520 6.815092 27 C 2.841780 6.697665 8.795086 4.832427 5.588192 28 C 4.877891 8.964654 10.882456 3.509046 7.920816 29 C 4.226071 7.744835 9.882833 3.508933 6.889167 30 C 5.070861 8.817217 10.872998 2.595999 7.951736 31 C 6.474840 9.976640 12.058167 1.158023 9.281873 32 H 3.328665 4.933887 5.913577 10.941133 2.140853 33 H 3.033930 2.720942 4.204938 9.487080 2.159551 34 H 3.995555 3.302476 3.914499 11.065410 2.200596 35 H 2.751197 5.336752 7.093572 9.271119 2.809736 36 H 4.032202 5.491670 6.787318 11.024456 2.768887 37 H 3.215360 6.409062 7.848827 10.085333 3.494321 38 H 3.797852 2.055207 4.152948 9.740318 1.936726 39 H 5.212499 3.577064 4.908168 11.445803 2.724767 40 H 7.582949 5.776264 5.184040 15.051439 4.715226 41 H 7.523454 5.203283 5.605532 13.909308 4.717900 42 H 6.400224 3.226300 2.155050 13.071891 3.916517 43 H 3.358605 7.323517 8.675124 7.725180 5.770463 44 H 7.265461 2.101903 2.150913 12.360084 4.910852 45 H 4.092389 8.463881 10.135068 5.635984 7.100217 46 H 2.469273 5.932109 8.091552 5.651793 4.804715 47 H 5.842719 9.921772 11.777414 3.488639 8.902057 48 H 4.861383 7.892967 10.093932 3.487858 7.223509 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842075 4.493776 17 C 3.548181 3.661086 1.395485 3.583111 4.888553 18 C 3.670899 4.423687 5.880130 4.269742 2.216338 19 C 4.441379 4.372717 2.449588 4.855467 5.829069 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797880 2.528004 3.431143 6.003086 5.393365 22 C 3.914127 4.505161 6.161814 4.777066 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512453 24 C 4.939840 5.570876 7.019267 5.312011 3.585224 25 C 5.598228 3.473735 4.010456 6.515851 6.179949 26 C 6.159170 6.716602 8.316776 6.568954 4.720256 27 C 5.224673 5.822178 7.024037 5.364081 4.127370 28 C 7.354164 7.855851 9.421994 7.643055 5.971357 29 C 6.588022 7.103775 8.298207 6.631032 5.513021 30 C 7.537123 8.023601 9.412979 7.668835 6.301246 31 C 8.921037 9.361485 10.721536 8.980822 7.721404 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641988 34 H 2.721567 1.089888 2.897712 4.203726 3.032325 35 H 2.160379 4.171546 3.510878 1.090479 2.737328 36 H 2.170091 4.239870 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010394 1.092020 2.722555 38 H 3.227403 2.449601 2.686443 3.765761 3.750085 39 H 3.734348 3.917320 2.133453 3.576355 4.908111 40 H 5.159647 5.044413 3.426063 5.647466 6.479542 41 H 5.603598 5.735988 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751941 6.230065 5.527921 43 H 4.948928 5.362892 7.158452 5.825833 3.494337 44 H 6.457741 4.456822 4.797711 7.243013 7.037706 45 H 6.334173 6.887213 8.583444 6.863083 4.839220 46 H 4.580002 5.212693 6.172608 4.622304 3.727310 47 H 8.291484 8.764153 10.409938 8.611893 6.866472 48 H 7.059693 7.540677 8.549389 6.971606 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633797 6.767489 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401572 4.185871 6.868516 4.128864 4.805677 22 C 6.651425 7.246893 1.368359 8.006975 8.521084 23 C 2.362402 2.386089 8.616900 1.386689 1.385395 24 C 7.910262 7.745735 1.475051 9.257615 9.116914 25 C 4.533766 4.154339 7.383652 5.130469 4.786732 26 C 9.125238 9.106567 2.508086 10.486772 10.473627 27 C 8.098370 7.515906 2.484279 9.394686 8.888340 28 C 10.321108 10.100869 3.778925 11.674089 11.479337 29 C 9.421808 8.687393 3.763702 10.699790 10.047163 30 C 10.453318 9.913214 4.266679 11.770248 11.286013 31 C 11.807300 11.138912 5.704638 13.108798 12.500367 32 H 2.765815 3.845691 4.315068 3.985489 4.810483 33 H 4.123063 4.471048 3.658260 5.449168 5.722677 34 H 2.942120 4.210396 4.678859 4.230091 5.210261 35 H 4.552816 3.775098 4.070736 5.569222 4.934516 36 H 3.383039 2.957971 5.335181 4.158131 3.802926 37 H 4.575415 4.589121 4.290367 5.533029 5.540162 38 H 3.962983 2.852510 4.917311 5.013083 4.166520 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334824 4.693998 7.093371 3.996997 5.205258 43 H 7.566883 8.281941 2.213608 8.913894 9.544531 44 H 5.408037 4.673708 8.124520 5.877125 5.189389 45 H 9.248791 9.498294 2.735455 10.613620 10.840182 46 H 7.329466 6.550635 2.673134 8.580904 7.912119 47 H 11.257256 11.134355 4.655281 12.619152 12.511493 48 H 9.760939 8.771217 4.633783 10.983278 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756784 8.825572 0.000000 24 C 7.932642 2.536754 9.768169 0.000000 25 C 2.091380 7.701594 5.218108 8.161534 0.000000 26 C 9.016688 3.022853 11.071966 1.401331 9.327165 27 C 8.097686 3.766674 9.713778 1.400830 7.978369 28 C 10.092642 4.404631 12.174688 2.421930 10.200888 29 C 9.278235 4.948048 10.948601 2.421955 8.979458 30 C 10.209936 5.203195 12.118229 2.791768 10.042108 31 C 11.472109 6.616981 13.395274 4.229744 11.160830 32 H 4.769909 4.230655 4.837876 5.697189 5.924881 33 H 3.245938 3.816550 6.102169 4.690338 3.888580 34 H 2.642890 4.443042 5.188469 5.969760 4.134629 35 H 6.321157 4.869404 5.695652 4.862487 6.510624 36 H 5.984882 5.798553 4.303497 6.374882 6.461481 37 H 6.875292 4.678236 5.931022 5.331035 7.535734 38 H 3.771039 5.621920 5.057837 5.622003 3.251370 39 H 4.681273 7.217054 3.372359 7.354218 4.239329 40 H 4.580725 8.523522 2.163012 9.986181 5.828802 41 H 5.642702 9.388623 2.141469 9.781376 5.301369 42 H 1.081183 6.860305 4.882253 8.271643 3.152297 43 H 7.556105 1.079913 9.796087 2.941717 8.487517 44 H 3.135697 8.551175 5.751583 8.773844 1.080495 45 H 9.161757 2.727310 11.317065 2.161938 9.694179 46 H 7.452031 4.030740 8.802826 2.146602 7.216332 47 H 10.967325 5.068591 13.169407 3.406316 11.137870 48 H 9.607127 5.890276 11.100378 3.406658 9.083224 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805638 6.152145 8.075712 7.531151 8.391603 33 H 5.791004 4.968467 6.890029 6.212661 7.070251 34 H 7.000881 6.436842 8.233021 7.758017 8.565567 35 H 6.182766 4.661304 7.123069 5.844579 6.977071 36 H 7.650657 6.348525 8.708096 7.583931 8.677962 37 H 6.461613 5.534697 7.555170 6.775384 7.690797 38 H 6.961068 5.265375 7.823503 6.355112 7.558974 39 H 8.745036 6.945278 9.631408 8.024834 9.310717 40 H 11.157119 10.229982 12.392807 11.561919 12.577252 41 H 11.162610 9.422455 12.094649 10.502265 11.793795 42 H 9.285915 8.598136 10.441534 9.833412 10.689200 43 H 2.916437 4.304141 4.247117 5.302373 5.277109 44 H 9.946169 8.446676 10.719055 9.338765 10.440317 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395783 3.329844 0.000000 34 H 9.944200 2.562702 1.782589 0.000000 35 H 8.225659 3.061660 4.268072 4.699099 0.000000 36 H 9.962466 2.502751 4.747440 4.522412 1.777525 37 H 9.003403 2.488262 4.908821 4.831630 1.774765 38 H 8.739323 4.038688 2.567067 3.506803 3.449903 39 H 10.467700 4.299867 4.513671 4.670842 3.444440 40 H 13.942293 4.520553 6.127527 4.696459 6.455545 41 H 12.944053 5.784573 6.577343 6.217750 5.485602 42 H 11.998097 4.678498 3.636797 2.534850 6.706999 43 H 6.619220 5.166828 4.631558 5.204888 5.931997 44 H 11.470890 6.865008 4.778155 5.186414 7.124647 45 H 4.587410 6.826077 5.996203 7.005315 6.638218 46 H 4.600929 5.591839 4.464356 5.936668 3.820879 47 H 2.674192 8.951251 7.785087 9.073342 8.137808 48 H 2.673171 8.067476 6.698009 8.297766 6.073022 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962851 4.800760 0.000000 39 H 3.093378 4.631359 2.391059 0.000000 40 H 4.977879 6.202299 5.988737 4.955757 0.000000 41 H 4.459620 6.229429 4.725965 2.502005 4.297544 42 H 6.205812 6.991655 4.582242 5.346685 4.211621 43 H 6.842892 5.655451 6.600208 8.272013 9.364265 44 H 7.148112 8.296822 3.768504 4.600382 6.604081 45 H 7.950555 6.661284 7.481523 9.248915 11.196144 46 H 5.532174 4.945211 4.343688 5.923229 9.467834 47 H 9.688478 8.460732 8.857933 10.691078 13.300755 48 H 7.839276 7.199109 6.447305 8.003390 11.901968 41 42 43 44 45 41 H 0.000000 42 H 6.128405 0.000000 43 H 10.430956 7.511401 0.000000 44 H 5.504402 4.168697 9.340405 0.000000 45 H 11.600740 9.309188 2.267604 10.392487 0.000000 46 H 8.400485 8.019843 4.773702 7.653055 4.295278 47 H 13.147824 11.269430 4.703303 11.666518 2.461431 48 H 10.446679 10.252861 6.322218 9.327982 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558901110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2501 997. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000732 -0.000003210 -0.000001876 2 9 0.000000440 -0.000002379 -0.000000189 3 9 -0.000000260 0.000001283 0.000000514 4 8 -0.000000397 0.000001408 0.000000704 5 7 0.000000017 -0.000001172 0.000002953 6 7 0.000000185 -0.000000294 -0.000001501 7 7 -0.000000417 0.000000059 0.000003800 8 7 -0.000000000 -0.000001040 0.000005369 9 7 -0.000000423 0.000002776 -0.000000945 10 6 0.000000083 -0.000000031 0.000000237 11 6 0.000000115 -0.000000457 -0.000001587 12 6 0.000000188 -0.000001415 0.000001440 13 6 -0.000000102 0.000000374 0.000000422 14 6 -0.000000030 0.000001028 -0.000002769 15 6 0.000000254 -0.000001020 -0.000001765 16 6 0.000000231 -0.000000896 0.000000070 17 6 -0.000000479 0.000001941 0.000000556 18 6 0.000000419 -0.000001096 -0.000001613 19 6 0.000000044 -0.000000590 0.000000084 20 6 -0.000000398 0.000002268 0.000000706 21 6 0.000000175 -0.000001929 0.000003898 22 6 0.000000664 -0.000002716 -0.000001971 23 6 -0.000000237 0.000000970 0.000000479 24 6 0.000000130 -0.000000330 -0.000001533 25 6 -0.000000344 0.000000030 0.000005259 26 6 0.000000164 -0.000001155 -0.000001933 27 6 -0.000000246 0.000001257 -0.000000836 28 6 0.000000212 -0.000000406 -0.000001579 29 6 -0.000000544 0.000002141 -0.000000940 30 6 -0.000000199 0.000001263 -0.000001159 31 6 -0.000000113 0.000002149 -0.000001215 32 1 0.000000412 -0.000001426 -0.000002003 33 1 0.000000152 -0.000001392 0.000001599 34 1 0.000000410 -0.000002616 0.000000994 35 1 -0.000000226 0.000002019 -0.000002406 36 1 -0.000000103 0.000001470 -0.000002716 37 1 0.000000143 0.000000667 -0.000004032 38 1 -0.000000373 0.000001559 0.000001851 39 1 -0.000000583 0.000002865 0.000000776 40 1 0.000000320 -0.000001590 -0.000000026 41 1 -0.000000721 0.000003466 0.000000915 42 1 0.000000403 -0.000003138 0.000003412 43 1 0.000000818 -0.000003721 -0.000002023 44 1 -0.000000581 0.000001016 0.000006171 45 1 0.000000612 -0.000002374 -0.000002383 46 1 -0.000000312 0.000001968 -0.000000681 47 1 0.000000350 -0.000000985 -0.000002090 48 1 -0.000000582 0.000003400 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001693 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 0.000000079 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 2.09D-11 DEPred=-1.06D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00261 0.00416 0.00469 0.00641 Eigenvalues --- 0.00950 0.01015 0.01299 0.01498 0.01511 Eigenvalues --- 0.01628 0.01846 0.01938 0.02093 0.02113 Eigenvalues --- 0.02149 0.02155 0.02185 0.02191 0.02199 Eigenvalues --- 0.02204 0.02213 0.02218 0.02239 0.02272 Eigenvalues --- 0.02275 0.02285 0.02298 0.02322 0.02482 Eigenvalues --- 0.02508 0.02710 0.02824 0.02922 0.04080 Eigenvalues --- 0.04887 0.05156 0.05365 0.05638 0.05702 Eigenvalues --- 0.05731 0.05838 0.06691 0.07011 0.07035 Eigenvalues --- 0.07851 0.08416 0.08722 0.09236 0.12299 Eigenvalues --- 0.14016 0.14923 0.15208 0.15969 0.15992 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16018 Eigenvalues --- 0.16027 0.16048 0.16101 0.16276 0.17279 Eigenvalues --- 0.17697 0.19932 0.20493 0.20997 0.22045 Eigenvalues --- 0.22455 0.22770 0.23106 0.23774 0.24086 Eigenvalues --- 0.24259 0.24635 0.24927 0.25001 0.25134 Eigenvalues --- 0.25482 0.25967 0.26352 0.26944 0.27911 Eigenvalues --- 0.28427 0.29112 0.30001 0.31204 0.31688 Eigenvalues --- 0.32520 0.33803 0.34123 0.34198 0.34562 Eigenvalues --- 0.34573 0.34640 0.34934 0.35032 0.35167 Eigenvalues --- 0.35461 0.35485 0.35521 0.35617 0.35679 Eigenvalues --- 0.35708 0.35775 0.35934 0.36226 0.36504 Eigenvalues --- 0.37391 0.40060 0.40744 0.42204 0.42528 Eigenvalues --- 0.42997 0.43478 0.44430 0.46014 0.46117 Eigenvalues --- 0.46510 0.46806 0.47335 0.47540 0.47664 Eigenvalues --- 0.48152 0.49289 0.49764 0.50169 0.52408 Eigenvalues --- 0.52926 0.53272 0.55280 0.56557 0.60569 Eigenvalues --- 0.63455 0.65983 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.29676149D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62472 0.37528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 -0.00000 -0.00000 -0.00000 1.89394 A25 1.95333 0.00000 -0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 -0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 -0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00343 0.00000 0.00000 -0.00000 0.00000 2.00343 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 -0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 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D115 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.527188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757133 -1.551674 2.612932 2 9 0 -3.555097 -0.922783 1.741031 3 9 0 -6.939266 -0.986339 -1.489666 4 8 0 -0.783666 0.305876 -1.222802 5 7 0 -2.202644 2.004553 0.783875 6 7 0 1.568928 -1.037427 0.238782 7 7 0 -1.993804 2.742322 -0.326072 8 7 0 -3.828315 3.466550 0.764708 9 7 0 8.696009 0.782101 -1.730416 10 6 0 -1.506523 -0.179916 -0.117336 11 6 0 -0.867717 -1.538445 0.290336 12 6 0 -1.386780 0.833840 1.046026 13 6 0 -2.976342 -0.397641 -0.489753 14 6 0 -0.783189 -2.491337 -0.904679 15 6 0 0.498399 -1.350280 0.899347 16 6 0 -3.934560 -0.763529 0.453694 17 6 0 -3.420682 -0.238487 -1.802997 18 6 0 2.668651 -0.933060 1.066939 19 6 0 -5.270125 -0.967421 0.153982 20 6 0 -4.752591 -0.434113 -2.157522 21 6 0 -3.305212 2.438835 1.412653 22 6 0 2.415545 -1.174341 2.389863 23 6 0 -5.652267 -0.795299 -1.167853 24 6 0 3.973390 -0.574189 0.479874 25 6 0 -2.992446 3.607957 -0.292985 26 6 0 5.157644 -0.666693 1.223321 27 6 0 4.033513 -0.131355 -0.847758 28 6 0 6.374788 -0.316716 0.660805 29 6 0 5.246246 0.219627 -1.421588 30 6 0 6.420263 0.128651 -0.665899 31 6 0 7.680862 0.490603 -1.255522 32 1 0 -1.519947 -1.970054 1.056751 33 1 0 -0.342284 1.143727 1.130130 34 1 0 -1.717391 0.407346 1.992944 35 1 0 -0.124243 -2.073208 -1.666323 36 1 0 -1.773026 -2.650725 -1.338327 37 1 0 -0.383663 -3.455808 -0.584237 38 1 0 -1.025754 1.241023 -1.342366 39 1 0 -2.695448 0.037604 -2.559362 40 1 0 -5.980281 -1.247128 0.921854 41 1 0 -5.094482 -0.311574 -3.178021 42 1 0 -3.673118 1.985877 2.322835 43 1 0 3.094746 -1.143907 3.228893 44 1 0 -3.114141 4.364717 -1.054545 45 1 0 5.135030 -1.025899 2.246376 46 1 0 3.116491 -0.064083 -1.421024 47 1 0 7.289142 -0.391486 1.238426 48 1 0 5.289823 0.564525 -2.448547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444215 0.000000 3 F 8.739879 4.679108 0.000000 4 O 4.531822 4.239662 6.295431 0.000000 5 N 4.975187 3.363714 6.045660 2.987600 0.000000 6 N 2.561260 5.340929 8.682137 3.078211 4.876015 7 N 5.885898 4.488155 6.301941 2.864407 1.349036 8 N 7.044490 4.504898 5.881194 4.817670 2.186460 9 N 9.345423 12.847068 15.736810 9.505193 11.251520 10 C 3.802660 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115376 6.351137 2.387084 3.818173 12 C 3.569627 2.875822 6.369685 2.406256 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826884 14 C 3.953372 4.140485 6.364316 2.815245 5.007903 15 C 1.744671 4.161972 7.820403 2.981620 4.308582 16 C 5.224506 1.351514 3.585325 3.725909 3.281894 17 C 6.219246 3.611988 3.610803 2.754416 3.634109 18 C 2.535089 6.260155 9.942391 4.323930 5.695543 19 C 6.535720 2.337101 2.342641 4.862626 4.317271 20 C 7.373143 4.107494 2.352134 4.144111 4.593597 21 C 5.819578 3.386850 5.775952 4.225320 1.341499 22 C 1.715363 6.011059 10.129096 5.047508 5.832001 23 C 7.479763 3.588312 1.340308 4.991882 4.852660 24 C 3.981170 7.641344 11.096622 5.128664 6.699681 25 C 7.008959 4.998140 6.173896 4.080075 2.086701 26 C 4.698799 8.731865 12.401521 6.498351 7.842354 27 C 4.972760 8.056996 11.024741 4.851498 6.790728 28 C 6.074041 10.006839 13.503221 7.428261 8.886832 29 C 6.290230 9.421830 12.245232 6.033804 7.970947 30 C 6.756128 10.315359 13.431263 7.227596 8.942896 31 C 8.189863 11.714255 14.696406 8.466607 10.204651 32 H 2.789594 2.388901 6.068028 3.304289 4.042034 33 H 3.266895 3.868569 7.410850 2.536356 2.078908 34 H 3.216429 2.282513 6.429534 3.350099 2.061162 35 H 4.400096 4.970341 6.903408 2.508304 5.191469 36 H 4.818929 3.955250 5.429836 3.119883 5.134192 37 H 3.892176 4.677721 7.063569 3.836409 5.915739 38 H 5.159673 4.537286 6.320796 0.973346 2.547342 39 H 6.418625 4.489401 4.494742 2.348036 3.910112 40 H 6.953074 2.580265 2.608275 5.832339 4.986281 41 H 8.325527 5.190410 2.590189 4.773601 5.424370 42 H 5.676756 2.968624 5.834120 4.872667 2.128624 43 H 2.451553 6.817847 11.089230 6.079600 6.629725 44 H 7.964976 5.997278 6.592019 4.683334 3.127457 45 H 4.424565 8.705418 12.639153 6.988546 8.072423 46 H 4.904315 7.432768 10.098194 3.922676 6.118336 47 H 6.775134 10.868873 14.499790 8.468422 9.800083 48 H 7.116330 9.899356 12.364274 6.201340 8.286091 6 7 8 9 10 6 N 0.000000 7 N 5.224807 0.000000 8 N 7.049300 2.253827 0.000000 9 N 7.614703 10.958410 13.049544 0.000000 10 C 3.212560 2.969931 4.411965 10.373966 0.000000 11 C 2.488155 4.469115 5.834393 10.046553 1.555593 12 C 3.590194 2.427639 3.601582 10.458200 1.547724 13 C 4.647534 3.294167 4.151085 11.797238 1.531818 14 C 2.992292 5.402921 6.896091 10.062427 2.546721 15 C 1.296247 4.945919 6.476144 8.869245 2.534385 16 C 5.514488 4.082347 4.242828 12.910870 2.561648 17 C 5.450079 3.619739 4.526210 12.159813 2.551252 18 C 1.380626 6.098147 7.852291 6.862654 4.404749 19 C 6.839937 4.972617 4.702330 14.200869 3.854669 20 C 6.787331 4.588557 4.960735 13.510235 3.842386 21 C 6.100788 2.198877 1.322750 12.516108 3.526189 22 C 2.315741 6.492989 7.947628 7.761997 4.759994 23 C 7.360904 5.158266 5.022445 14.445681 4.320819 24 C 2.460518 6.874314 8.790637 5.387768 5.526442 25 C 6.532113 1.322009 1.355502 12.110808 4.072690 26 C 3.739739 8.072497 9.901590 4.831520 6.815089 27 C 2.841780 6.697665 8.795072 4.832428 5.588191 28 C 4.877891 8.964651 10.882427 3.509046 7.920814 29 C 4.226071 7.744835 9.882816 3.508934 6.889165 30 C 5.070862 8.817215 10.872974 2.595999 7.951734 31 C 6.474841 9.976637 12.058140 1.158023 9.281871 32 H 3.328665 4.933885 5.913587 10.941134 2.140853 33 H 3.033919 2.720946 4.204932 9.487056 2.159550 34 H 3.995541 3.302476 3.914498 11.065385 2.200596 35 H 2.751198 5.336746 7.093587 9.271124 2.809735 36 H 4.032203 5.491662 6.787343 11.024461 2.768888 37 H 3.215360 6.409057 7.848842 10.085338 3.494321 38 H 3.797859 2.055206 4.152960 9.740322 1.936726 39 H 5.212504 3.577064 4.908207 11.445817 2.724766 40 H 7.582949 5.776247 5.184054 15.051438 4.715226 41 H 7.523459 5.203278 5.605579 13.909326 4.717900 42 H 6.400210 3.226300 2.155050 13.071849 3.916533 43 H 3.358605 7.323516 8.675096 7.725180 5.770460 44 H 7.265465 2.101903 2.150913 12.360080 4.910854 45 H 4.092389 8.463879 10.135037 5.635984 7.100214 46 H 2.469272 5.932111 8.091547 5.651794 4.804715 47 H 5.842720 9.921768 11.777380 3.488639 8.902054 48 H 4.861383 7.892967 10.093919 3.487858 7.223508 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060335 0.000000 15 C 1.507505 2.888910 3.861470 2.489777 0.000000 16 C 3.167445 3.064902 1.393609 3.842087 4.493774 17 C 3.548177 3.661088 1.395485 3.583109 4.888552 18 C 3.670899 4.423675 5.880129 4.269743 2.216338 19 C 4.441381 4.372717 2.449588 4.855479 5.829067 20 C 4.722691 4.816545 2.436769 4.643053 6.144649 21 C 4.797889 2.528004 3.431166 6.003102 5.393361 22 C 3.914127 4.505149 6.161810 4.777069 2.434757 23 C 5.056729 5.074420 2.789001 5.162725 6.512451 24 C 4.939840 5.570861 7.019268 5.312014 3.585224 25 C 5.598231 3.473736 4.010461 6.515856 6.179950 26 C 6.159171 6.716586 8.316775 6.568958 4.720256 27 C 5.224673 5.822164 7.024040 5.364082 4.127370 28 C 7.354165 7.855834 9.421994 7.643059 5.971357 29 C 6.588022 7.103760 8.298210 6.631034 5.513021 30 C 7.537124 8.023584 9.412981 7.668838 6.301246 31 C 8.921038 9.361468 10.721539 8.980826 7.721405 32 H 1.095026 2.807075 2.642961 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189097 2.641984 34 H 2.721567 1.089888 2.897714 4.203727 3.032315 35 H 2.160379 4.171542 3.510885 1.090479 2.737329 36 H 2.170091 4.239872 2.691549 1.092352 3.443503 37 H 2.162283 4.697348 4.010398 1.092020 2.722554 38 H 3.227403 2.449602 2.686441 3.765756 3.750090 39 H 3.734342 3.917323 2.133453 3.576347 4.908111 40 H 5.159650 5.044412 3.426063 5.647481 6.479540 41 H 5.603594 5.735992 3.423553 5.339167 6.998869 42 H 4.941880 2.860904 3.751974 6.230087 5.527913 43 H 4.948928 5.362879 7.158446 5.825836 3.494337 44 H 6.457743 4.456822 4.797712 7.243016 7.037708 45 H 6.334174 6.887197 8.583441 6.863088 4.839220 46 H 4.580001 5.212682 6.172613 4.622303 3.727309 47 H 8.291485 8.764135 10.409937 8.611899 6.866473 48 H 7.059693 7.540663 8.549394 6.971607 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633792 6.767491 0.000000 19 C 1.383884 2.789543 7.991173 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401591 4.185904 6.868496 4.128888 4.805714 22 C 6.651417 7.246891 1.368359 8.006966 8.521081 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910259 7.745740 1.475051 9.257613 9.116919 25 C 4.533763 4.154354 7.383648 5.130466 4.786746 26 C 9.125233 9.106571 2.508086 10.486768 10.473631 27 C 8.098370 7.515914 2.484279 9.394688 8.888350 28 C 10.321104 10.100875 3.778925 11.674086 11.479343 29 C 9.421808 8.687403 3.763701 10.699793 10.047174 30 C 10.453316 9.913222 4.266679 11.770249 11.286023 31 C 11.807298 11.138922 5.704639 13.108799 12.500379 32 H 2.765815 3.845682 4.315068 3.985487 4.810474 33 H 4.123062 4.471049 3.658246 5.449168 5.722678 34 H 2.942121 4.210400 4.678840 4.230093 5.210265 35 H 4.552828 3.775101 4.070739 5.569235 4.934523 36 H 3.383057 2.957968 5.335183 4.158148 3.802927 37 H 4.575427 4.589118 4.290369 5.533042 5.540162 38 H 3.962980 2.852509 4.917318 5.013079 4.166518 39 H 3.354955 1.083641 6.547198 3.873148 2.148448 40 H 2.153605 3.872172 8.655848 1.082675 3.413324 41 H 3.839146 2.167405 8.869734 3.400475 1.083201 42 H 3.334858 4.694040 7.093343 3.997039 5.205307 43 H 7.566872 8.281938 2.213608 8.913882 9.544526 44 H 5.408030 4.673718 8.124520 5.877117 5.189398 45 H 9.248783 9.498296 2.735455 10.613613 10.840183 46 H 7.329469 6.550645 2.673134 8.580909 7.912130 47 H 11.257250 11.134360 4.655281 12.619148 12.511499 48 H 9.760941 8.771229 4.633783 10.983284 10.096141 21 22 23 24 25 21 C 0.000000 22 C 6.836450 0.000000 23 C 4.756817 8.825566 0.000000 24 C 7.932618 2.536754 9.768171 0.000000 25 C 2.091380 7.701586 5.218114 8.161527 0.000000 26 C 9.016656 3.022852 11.071967 1.401331 9.327154 27 C 8.097667 3.766674 9.713785 1.400830 7.978366 28 C 10.092609 4.404631 12.174691 2.421930 10.200876 29 C 9.278213 4.948047 10.948609 2.421955 8.979453 30 C 10.209907 5.203195 12.118236 2.791768 10.042098 31 C 11.472079 6.616981 13.395282 4.229745 11.160819 32 H 4.769920 4.230655 4.837870 5.697190 5.924884 33 H 3.245931 3.816541 6.102170 4.690320 3.888580 34 H 2.642889 4.443021 5.188473 5.969738 4.134628 35 H 6.321170 4.869407 5.695663 4.862490 6.510628 36 H 5.984907 5.798555 4.303507 6.374885 6.461488 37 H 6.875306 4.678240 5.931029 5.331038 7.535739 38 H 3.771049 5.621926 5.057834 5.622010 3.251378 39 H 4.681306 7.217055 3.372359 7.354226 4.239351 40 H 4.580742 8.523511 2.163012 9.986178 5.828795 41 H 5.642741 9.388622 2.141469 9.781384 5.301388 42 H 1.081183 6.860269 4.882302 8.271610 3.152297 43 H 7.556073 1.079913 9.796078 2.941717 8.487506 44 H 3.135697 8.551172 5.751582 8.773843 1.080495 45 H 9.161723 2.727310 11.317063 2.161938 9.694166 46 H 7.452020 4.030740 8.802835 2.146602 7.216334 47 H 10.967288 5.068591 13.169408 3.406316 11.137855 48 H 9.607109 5.890275 11.100389 3.406658 9.083222 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805639 6.152144 8.075713 7.531151 8.391604 33 H 5.790985 4.968447 6.890008 6.212639 7.070229 34 H 7.000856 6.436822 8.232996 7.757996 8.565543 35 H 6.182771 4.661306 7.123074 5.844582 6.977076 36 H 7.650662 6.348526 8.708100 7.583933 8.677965 37 H 6.461619 5.534697 7.555176 6.775386 7.690801 38 H 6.961073 5.265381 7.823508 6.355117 7.558978 39 H 8.745043 6.945289 9.631417 8.024847 9.310729 40 H 11.157112 10.229982 12.392802 11.561920 12.577250 41 H 11.162617 9.422468 12.094659 10.502280 11.793809 42 H 9.285873 8.598110 10.441490 9.833382 10.689161 43 H 2.916437 4.304141 4.247117 5.302372 5.277108 44 H 9.946164 8.446678 10.719049 9.338766 10.440314 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395760 3.329850 0.000000 34 H 9.944176 2.562708 1.782589 0.000000 35 H 8.225664 3.061660 4.268062 4.699096 0.000000 36 H 9.962470 2.502751 4.747438 4.522418 1.777525 37 H 9.003408 2.488262 4.908817 4.831630 1.774765 38 H 8.739327 4.038688 2.567068 3.506804 3.449898 39 H 10.467713 4.299857 4.513673 4.670845 3.444436 40 H 13.942292 4.520553 6.127526 4.696461 6.455559 41 H 12.944069 5.784562 6.577345 6.217755 5.485606 42 H 11.998057 4.678515 3.636787 2.534849 6.707016 43 H 6.619220 5.166828 4.631549 5.204865 5.932000 44 H 11.470887 6.865009 4.778156 5.186414 7.124650 45 H 4.587410 6.826078 5.996186 7.005290 6.638224 46 H 4.600930 5.591838 4.464339 5.936653 3.820878 47 H 2.674192 8.951252 7.785066 9.073316 8.137814 48 H 2.673171 8.067476 6.697988 8.297747 6.073024 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962844 4.800756 0.000000 39 H 3.093364 4.631349 2.391061 0.000000 40 H 4.977900 6.202314 5.988733 4.955757 0.000000 41 H 4.459616 6.229426 4.725964 2.502005 4.297544 42 H 6.205847 6.991675 4.582253 5.346724 4.211659 43 H 6.842895 5.655456 6.600214 8.272014 9.364251 44 H 7.148115 8.296825 3.768510 4.600401 6.604069 45 H 7.950559 6.661291 7.481528 9.248921 11.196134 46 H 5.532173 4.945209 4.343695 5.923241 9.467837 47 H 9.688483 8.460739 8.857938 10.691087 13.300748 48 H 7.839277 7.199109 6.447310 8.003404 11.901972 41 42 43 44 45 41 H 0.000000 42 H 6.128456 0.000000 43 H 10.430954 7.511357 0.000000 44 H 5.504417 4.168697 9.340399 0.000000 45 H 11.600744 9.309142 2.267603 10.392480 0.000000 46 H 8.400499 8.019827 4.773701 7.653062 4.295278 47 H 13.147834 11.269381 4.703302 11.666510 2.461431 48 H 10.446697 10.252836 6.322217 9.327986 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557608602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3253 569. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3373 2498. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000703 -0.000003131 -0.000002008 2 9 0.000000491 -0.000002444 -0.000000221 3 9 -0.000000304 0.000001271 0.000000501 4 8 -0.000000260 0.000001420 0.000000615 5 7 -0.000000008 -0.000001186 0.000003082 6 7 0.000000086 -0.000000157 -0.000001492 7 7 -0.000000248 0.000000304 0.000004037 8 7 -0.000000188 -0.000001340 0.000005147 9 7 -0.000000514 0.000002720 -0.000000951 10 6 -0.000000065 0.000000059 0.000000271 11 6 0.000000235 -0.000000454 -0.000001539 12 6 0.000000188 -0.000001373 0.000001461 13 6 -0.000000097 0.000000323 0.000000273 14 6 -0.000000027 0.000001021 -0.000002741 15 6 0.000000323 -0.000001116 -0.000001650 16 6 0.000000167 -0.000000850 0.000000108 17 6 -0.000000374 0.000001912 0.000000623 18 6 0.000000325 -0.000001101 -0.000001640 19 6 0.000000106 -0.000000617 0.000000142 20 6 -0.000000499 0.000002252 0.000000655 21 6 0.000000213 -0.000002006 0.000003848 22 6 0.000000640 -0.000002802 -0.000001899 23 6 -0.000000175 0.000000982 0.000000478 24 6 0.000000151 -0.000000313 -0.000001513 25 6 -0.000000292 0.000000144 0.000005201 26 6 0.000000372 -0.000001094 -0.000001921 27 6 -0.000000154 0.000001331 -0.000001046 28 6 0.000000140 -0.000000367 -0.000001754 29 6 -0.000000364 0.000002099 -0.000000832 30 6 -0.000000211 0.000001259 -0.000001227 31 6 -0.000000271 0.000002139 -0.000001076 32 1 0.000000383 -0.000001433 -0.000001921 33 1 0.000000183 -0.000001450 0.000001601 34 1 0.000000431 -0.000002576 0.000000989 35 1 -0.000000235 0.000002000 -0.000002403 36 1 -0.000000124 0.000001487 -0.000002735 37 1 0.000000109 0.000000659 -0.000004037 38 1 -0.000000428 0.000001541 0.000001865 39 1 -0.000000606 0.000002932 0.000000787 40 1 0.000000308 -0.000001609 -0.000000022 41 1 -0.000000716 0.000003491 0.000000900 42 1 0.000000359 -0.000003160 0.000003381 43 1 0.000000844 -0.000003760 -0.000002003 44 1 -0.000000587 0.000001044 0.000006177 45 1 0.000000604 -0.000002389 -0.000002314 46 1 -0.000000310 0.000001957 -0.000000701 47 1 0.000000313 -0.000000993 -0.000002050 48 1 -0.000000618 0.000003374 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001693 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 0.000000045 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= 1.41D-11 DEPred=-2.53D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00116 0.00264 0.00339 0.00467 0.00597 Eigenvalues --- 0.00928 0.00996 0.01327 0.01509 0.01519 Eigenvalues --- 0.01629 0.01845 0.01953 0.02093 0.02113 Eigenvalues --- 0.02149 0.02155 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02213 0.02217 0.02239 0.02271 Eigenvalues --- 0.02275 0.02284 0.02298 0.02321 0.02492 Eigenvalues --- 0.02516 0.02723 0.02853 0.02931 0.04076 Eigenvalues --- 0.04896 0.05206 0.05372 0.05637 0.05708 Eigenvalues --- 0.05731 0.05851 0.06702 0.07076 0.07283 Eigenvalues --- 0.07894 0.08454 0.08776 0.09244 0.12425 Eigenvalues --- 0.14173 0.15074 0.15232 0.15976 0.15992 Eigenvalues --- 0.16000 0.16003 0.16007 0.16009 0.16017 Eigenvalues --- 0.16031 0.16047 0.16102 0.16288 0.17316 Eigenvalues --- 0.17717 0.20225 0.20523 0.21008 0.22038 Eigenvalues --- 0.22448 0.22762 0.23111 0.23758 0.24096 Eigenvalues --- 0.24272 0.24604 0.24920 0.25002 0.25171 Eigenvalues --- 0.25471 0.25974 0.26365 0.26925 0.27907 Eigenvalues --- 0.28574 0.29158 0.30013 0.31202 0.31780 Eigenvalues --- 0.32526 0.33859 0.34123 0.34202 0.34564 Eigenvalues --- 0.34575 0.34626 0.34941 0.35060 0.35211 Eigenvalues --- 0.35467 0.35486 0.35546 0.35619 0.35678 Eigenvalues --- 0.35713 0.35772 0.35935 0.36224 0.36504 Eigenvalues --- 0.37453 0.40101 0.40956 0.42196 0.42584 Eigenvalues --- 0.43064 0.43555 0.44437 0.46033 0.46250 Eigenvalues --- 0.46554 0.46866 0.47355 0.47573 0.47673 Eigenvalues --- 0.48147 0.49415 0.49888 0.50376 0.52350 Eigenvalues --- 0.52929 0.53295 0.55305 0.56547 0.60681 Eigenvalues --- 0.63617 0.66008 1.30264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.13446518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69402 0.30598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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 0.000007 0.000004 NO Predicted change in Energy=-6.945889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551670 2.612936 2 9 0 -3.555098 -0.922789 1.741030 3 9 0 -6.939262 -0.986342 -1.489673 4 8 0 -0.783664 0.305880 -1.222795 5 7 0 -2.202649 2.004555 0.783877 6 7 0 1.568929 -1.037423 0.238784 7 7 0 -1.993802 2.742327 -0.326066 8 7 0 -3.828328 3.466543 0.764697 9 7 0 8.696010 0.782092 -1.730424 10 6 0 -1.506523 -0.179913 -0.117331 11 6 0 -0.867715 -1.538441 0.290342 12 6 0 -1.386785 0.833843 1.046031 13 6 0 -2.976341 -0.397640 -0.489751 14 6 0 -0.783189 -2.491335 -0.904672 15 6 0 0.498401 -1.350276 0.899351 16 6 0 -3.934559 -0.763532 0.453693 17 6 0 -3.420678 -0.238483 -1.802996 18 6 0 2.668653 -0.933058 1.066940 19 6 0 -5.270124 -0.967425 0.153978 20 6 0 -4.752587 -0.434110 -2.157524 21 6 0 -3.305226 2.438830 1.412645 22 6 0 2.415549 -1.174340 2.389864 23 6 0 -5.652264 -0.795301 -1.167858 24 6 0 3.973391 -0.574189 0.479874 25 6 0 -2.992449 3.607957 -0.292987 26 6 0 5.157648 -0.666699 1.223317 27 6 0 4.033513 -0.131351 -0.847758 28 6 0 6.374791 -0.316725 0.660799 29 6 0 5.246246 0.219630 -1.421589 30 6 0 6.420264 0.128647 -0.665903 31 6 0 7.680864 0.490597 -1.255528 32 1 0 -1.519945 -1.970049 1.056758 33 1 0 -0.342289 1.143731 1.130139 34 1 0 -1.717398 0.407348 1.992948 35 1 0 -0.124243 -2.073206 -1.666317 36 1 0 -1.773027 -2.650723 -1.338319 37 1 0 -0.383663 -3.455805 -0.584230 38 1 0 -1.025752 1.241027 -1.342359 39 1 0 -2.695444 0.037612 -2.559359 40 1 0 -5.980280 -1.247136 0.921848 41 1 0 -5.094477 -0.311568 -3.178023 42 1 0 -3.673139 1.985868 2.322823 43 1 0 3.094751 -1.143907 3.228893 44 1 0 -3.114140 4.364718 -1.054547 45 1 0 5.135034 -1.025909 2.246371 46 1 0 3.116490 -0.064074 -1.421022 47 1 0 7.289146 -0.391499 1.238417 48 1 0 5.289822 0.564530 -2.448548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739884 4.679108 0.000000 4 O 4.531820 4.239662 6.295431 0.000000 5 N 4.975191 3.363718 6.045659 2.987600 0.000000 6 N 2.561260 5.340930 8.682136 3.078209 4.876018 7 N 5.885899 4.488162 6.301946 2.864408 1.349036 8 N 7.044497 4.504899 5.881180 4.817665 2.186460 9 N 9.345423 12.847072 15.736806 9.505192 11.251529 10 C 3.802661 2.863918 5.661122 1.407328 2.463467 11 C 2.834566 3.115373 6.351137 2.387084 3.818173 12 C 3.569631 2.875824 6.369684 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826883 14 C 3.953371 4.140478 6.364312 2.815247 5.007903 15 C 1.744671 4.161973 7.820404 2.981618 4.308584 16 C 5.224510 1.351514 3.585325 3.725909 3.281896 17 C 6.219249 3.611988 3.610803 2.754416 3.634106 18 C 2.535089 6.260159 9.942392 4.323927 5.695549 19 C 6.535725 2.337101 2.342641 4.862626 4.317272 20 C 7.373147 4.107494 2.352134 4.144111 4.593595 21 C 5.819586 3.386849 5.775939 4.225316 1.341499 22 C 1.715363 6.011064 10.129099 5.047507 5.832008 23 C 7.479768 3.588312 1.340308 4.991882 4.852659 24 C 3.981170 7.641348 11.096621 5.128662 6.699688 25 C 7.008962 4.998145 6.173894 4.080072 2.086701 26 C 4.698798 8.731870 12.401521 6.498350 7.842364 27 C 4.972760 8.056998 11.024738 4.851496 6.790732 28 C 6.074040 10.006844 13.503220 7.428260 8.886843 29 C 6.290230 9.421833 12.245228 6.033802 7.970952 30 C 6.756128 10.315362 13.431260 7.227594 8.942904 31 C 8.189863 11.714259 14.696403 8.466606 10.204659 32 H 2.789594 2.388898 6.068030 3.304289 4.042032 33 H 3.266896 3.868570 7.410849 2.536357 2.078908 34 H 3.216437 2.282514 6.429532 3.350099 2.061162 35 H 4.400095 4.970336 6.903402 2.508306 5.191470 36 H 4.818928 3.955241 5.429831 3.119886 5.134190 37 H 3.892175 4.677714 7.063566 3.836410 5.915738 38 H 5.159672 4.537288 6.320797 0.973346 2.547341 39 H 6.418627 4.489401 4.494742 2.348036 3.910108 40 H 6.953079 2.580265 2.608275 5.832339 4.986283 41 H 8.325530 5.190410 2.590189 4.773601 5.424366 42 H 5.676767 2.968619 5.834099 4.872661 2.128624 43 H 2.451553 6.817854 11.089235 6.079599 6.629734 44 H 7.964978 5.997284 6.592020 4.683332 3.127457 45 H 4.424565 8.705424 12.639155 6.988545 8.072434 46 H 4.904315 7.432769 10.098190 3.922673 6.118337 47 H 6.775134 10.868878 14.499790 8.468421 9.800095 48 H 7.116330 9.899358 12.364269 6.201338 8.286095 6 7 8 9 10 6 N 0.000000 7 N 5.224807 0.000000 8 N 7.049303 2.253827 0.000000 9 N 7.614703 10.958413 13.049557 0.000000 10 C 3.212560 2.969932 4.411960 10.373968 0.000000 11 C 2.488154 4.469117 5.834390 10.046552 1.555593 12 C 3.590198 2.427639 3.601582 10.458209 1.547724 13 C 4.647533 3.294172 4.151076 11.797238 1.531818 14 C 2.992292 5.402924 6.896084 10.062426 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514488 4.082354 4.242823 12.910872 2.561648 17 C 5.450078 3.619741 4.526195 12.159810 2.551252 18 C 1.380626 6.098148 7.852299 6.862654 4.404750 19 C 6.839937 4.972624 4.702322 14.200869 3.854669 20 C 6.787329 4.588560 4.960718 13.510230 3.842386 21 C 6.100792 2.198877 1.322750 12.516123 3.526184 22 C 2.315741 6.492991 7.947639 7.761997 4.759996 23 C 7.360903 5.158272 5.022432 14.445678 4.320819 24 C 2.460518 6.874315 8.790646 5.387768 5.526443 25 C 6.532113 1.322009 1.355502 12.110814 4.072689 26 C 3.739739 8.072501 9.901604 4.831520 6.815091 27 C 2.841780 6.697664 8.795077 4.832428 5.588191 28 C 4.877891 8.964656 10.882442 3.509046 7.920816 29 C 4.226072 7.744835 9.882822 3.508934 6.889166 30 C 5.070861 8.817218 10.872985 2.596000 7.951736 31 C 6.474841 9.976640 12.058153 1.158023 9.281872 32 H 3.328665 4.933886 5.913583 10.941134 2.140853 33 H 3.033924 2.720945 4.204934 9.487067 2.159550 34 H 3.995547 3.302476 3.914498 11.065397 2.200596 35 H 2.751198 5.336748 7.093581 9.271122 2.809735 36 H 4.032203 5.491665 6.787333 11.024459 2.768887 37 H 3.215360 6.409059 7.848836 10.085336 3.494321 38 H 3.797857 2.055207 4.152955 9.740322 1.936726 39 H 5.212502 3.577064 4.908191 11.445812 2.724766 40 H 7.582949 5.776254 5.184049 15.051439 4.715226 41 H 7.523457 5.203280 5.605560 13.909319 4.717900 42 H 6.400216 3.226300 2.155050 13.071868 3.916527 43 H 3.358605 7.323519 8.675110 7.725180 5.770462 44 H 7.265464 2.101903 2.150913 12.360084 4.910854 45 H 4.092389 8.463884 10.135055 5.635984 7.100217 46 H 2.469273 5.932108 8.091546 5.651794 4.804714 47 H 5.842719 9.921773 11.777398 3.488639 8.902057 48 H 4.861384 7.892965 10.093922 3.487858 7.223508 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060332 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842082 4.493775 17 C 3.548178 3.661087 1.395485 3.583110 4.888552 18 C 3.670899 4.423681 5.880129 4.269743 2.216338 19 C 4.441380 4.372717 2.449588 4.855474 5.829068 20 C 4.722692 4.816544 2.436769 4.643052 6.144649 21 C 4.797885 2.528004 3.431157 6.003095 5.393363 22 C 3.914127 4.505156 6.161812 4.777067 2.434757 23 C 5.056729 5.074419 2.789001 5.162721 6.512452 24 C 4.939840 5.570868 7.019268 5.312012 3.585224 25 C 5.598230 3.473735 4.010459 6.515854 6.179950 26 C 6.159170 6.716595 8.316776 6.568956 4.720256 27 C 5.224673 5.822169 7.024039 5.364083 4.127370 28 C 7.354165 7.855843 9.421995 7.643057 5.971357 29 C 6.588023 7.103766 8.298209 6.631034 5.513021 30 C 7.537124 8.023592 9.412980 7.668837 6.301246 31 C 8.921038 9.361476 10.721539 8.980824 7.721405 32 H 1.095026 2.807073 2.642963 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189099 2.641986 34 H 2.721567 1.089888 2.897713 4.203726 3.032320 35 H 2.160379 4.171544 3.510882 1.090479 2.737328 36 H 2.170091 4.239871 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722554 38 H 3.227403 2.449602 2.686442 3.765758 3.750088 39 H 3.734344 3.917322 2.133453 3.576350 4.908111 40 H 5.159649 5.044412 3.426063 5.647474 6.479541 41 H 5.603596 5.735990 3.423553 5.339167 6.998870 42 H 4.941875 2.860904 3.751961 6.230078 5.527917 43 H 4.948928 5.362886 7.158449 5.825835 3.494337 44 H 6.457742 4.456822 4.797712 7.243015 7.037708 45 H 6.334173 6.887206 8.583443 6.863084 4.839220 46 H 4.580002 5.212685 6.172611 4.622306 3.727310 47 H 8.291484 8.764145 10.409939 8.611895 6.866472 48 H 7.059693 7.540668 8.549392 6.971609 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633794 6.767490 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401584 4.185891 6.868506 4.128879 4.805699 22 C 6.651421 7.246893 1.368359 8.006970 8.521083 23 C 2.362402 2.386089 8.616900 1.386689 1.385395 24 C 7.910260 7.745738 1.475051 9.257614 9.116918 25 C 4.533765 4.154348 7.383651 5.130468 4.786741 26 C 9.125236 9.106570 2.508086 10.486770 10.473630 27 C 8.098370 7.515911 2.484279 9.394687 8.888346 28 C 10.321107 10.100873 3.778925 11.674088 11.479341 29 C 9.421808 8.687400 3.763701 10.699792 10.047170 30 C 10.453318 9.913219 4.266679 11.770249 11.286019 31 C 11.807300 11.138919 5.704639 13.108799 12.500375 32 H 2.765815 3.845686 4.315068 3.985487 4.810477 33 H 4.123062 4.471049 3.658253 5.449168 5.722678 34 H 2.942120 4.210398 4.678849 4.230091 5.210263 35 H 4.552823 3.775099 4.070738 5.569229 4.934520 36 H 3.383049 2.957969 5.335182 4.158140 3.802926 37 H 4.575421 4.589119 4.290368 5.533036 5.540162 38 H 3.962982 2.852510 4.917316 5.013081 4.166519 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153605 3.872172 8.655851 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334844 4.694023 7.093356 3.997022 5.205287 43 H 7.566877 8.281940 2.213608 8.913888 9.544528 44 H 5.408033 4.673714 8.124521 5.877121 5.189395 45 H 9.248787 9.498296 2.735455 10.613616 10.840183 46 H 7.329468 6.550641 2.673134 8.580907 7.912126 47 H 11.257253 11.134359 4.655281 12.619150 12.511497 48 H 9.760940 8.771225 4.633783 10.983282 10.096135 21 22 23 24 25 21 C 0.000000 22 C 6.836462 0.000000 23 C 4.756804 8.825569 0.000000 24 C 7.932630 2.536754 9.768171 0.000000 25 C 2.091380 7.701591 5.218112 8.161531 0.000000 26 C 9.016672 3.022852 11.071967 1.401331 9.327161 27 C 8.097674 3.766674 9.713782 1.400830 7.978367 28 C 10.092625 4.404631 12.174690 2.421930 10.200884 29 C 9.278222 4.948047 10.948606 2.421955 8.979454 30 C 10.209920 5.203195 12.118234 2.791768 10.042104 31 C 11.472093 6.616981 13.395280 4.229745 11.160826 32 H 4.769916 4.230655 4.837873 5.697189 5.924883 33 H 3.245934 3.816546 6.102169 4.690329 3.888580 34 H 2.642889 4.443032 5.188471 5.969749 4.134628 35 H 6.321165 4.869406 5.695658 4.862489 6.510627 36 H 5.984896 5.798554 4.303502 6.374884 6.461485 37 H 6.875301 4.678238 5.931026 5.331037 7.535737 38 H 3.771045 5.621925 5.057835 5.622008 3.251375 39 H 4.681292 7.217055 3.372359 7.354223 4.239342 40 H 4.580736 8.523515 2.163012 9.986179 5.828798 41 H 5.642725 9.388623 2.141469 9.781381 5.301380 42 H 1.081183 6.860286 4.882283 8.271625 3.152297 43 H 7.556088 1.079913 9.796082 2.941717 8.487513 44 H 3.135697 8.551175 5.751583 8.773845 1.080495 45 H 9.161741 2.727310 11.317064 2.161938 9.694176 46 H 7.452022 4.030740 8.802831 2.146602 7.216330 47 H 10.967307 5.068591 13.169408 3.406316 11.137865 48 H 9.607115 5.890275 11.100385 3.406658 9.083221 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805638 6.152145 8.075712 7.531151 8.391604 33 H 5.790996 4.968455 6.890020 6.212648 7.070240 34 H 7.000869 6.436830 8.233009 7.758005 8.565554 35 H 6.182768 4.661306 7.123071 5.844582 6.977074 36 H 7.650659 6.348527 8.708098 7.583933 8.677964 37 H 6.461615 5.534699 7.555172 6.775387 7.690799 38 H 6.961073 5.265378 7.823508 6.355115 7.558977 39 H 8.745041 6.945285 9.631414 8.024842 9.310725 40 H 11.157115 10.229982 12.392805 11.561920 12.577251 41 H 11.162615 9.422463 12.094656 10.502275 11.793804 42 H 9.285893 8.598120 10.441511 9.833394 10.689179 43 H 2.916437 4.304141 4.247117 5.302372 5.277108 44 H 9.946170 8.446676 10.719055 9.338765 10.440317 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.395771 3.329848 0.000000 34 H 9.944187 2.562706 1.782589 0.000000 35 H 8.225663 3.061660 4.268067 4.699097 0.000000 36 H 9.962469 2.502751 4.747439 4.522415 1.777525 37 H 9.003406 2.488262 4.908819 4.831630 1.774765 38 H 8.739327 4.038688 2.567068 3.506804 3.449900 39 H 10.467709 4.299861 4.513672 4.670844 3.444438 40 H 13.942293 4.520552 6.127526 4.696460 6.455553 41 H 12.944063 5.784566 6.577344 6.217753 5.485604 42 H 11.998075 4.678509 3.636791 2.534849 6.707009 43 H 6.619220 5.166827 4.631555 5.204877 5.931998 44 H 11.470890 6.865009 4.778156 5.186414 7.124649 45 H 4.587410 6.826077 5.996197 7.005304 6.638219 46 H 4.600930 5.591839 4.464344 5.936658 3.820881 47 H 2.674192 8.951251 7.785078 9.073330 8.137810 48 H 2.673171 8.067477 6.697995 8.297754 6.073025 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962847 4.800758 0.000000 39 H 3.093370 4.631353 2.391060 0.000000 40 H 4.977891 6.202307 5.988735 4.955757 0.000000 41 H 4.459617 6.229427 4.725964 2.502005 4.297544 42 H 6.205833 6.991667 4.582249 5.346708 4.211644 43 H 6.842893 5.655453 6.600213 8.272014 9.364257 44 H 7.148114 8.296824 3.768507 4.600393 6.604075 45 H 7.950556 6.661285 7.481528 9.248919 11.196138 46 H 5.532176 4.945213 4.343690 5.923237 9.467835 47 H 9.688480 8.460734 8.857938 10.691084 13.300752 48 H 7.839279 7.199112 6.447307 8.003399 11.901970 41 42 43 44 45 41 H 0.000000 42 H 6.128435 0.000000 43 H 10.430955 7.511378 0.000000 44 H 5.504411 4.168697 9.340404 0.000000 45 H 11.600743 9.309165 2.267604 10.392487 0.000000 46 H 8.400493 8.019831 4.773701 7.653056 4.295278 47 H 13.147830 11.269405 4.703303 11.666518 2.461431 48 H 10.446690 10.252845 6.322217 9.327982 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617518 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557145215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3319 2965. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000720 -0.000003183 -0.000001952 2 9 0.000000480 -0.000002423 -0.000000171 3 9 -0.000000248 0.000001282 0.000000520 4 8 -0.000000314 0.000001408 0.000000671 5 7 0.000000025 -0.000001156 0.000003052 6 7 0.000000131 -0.000000208 -0.000001519 7 7 -0.000000302 0.000000255 0.000003828 8 7 -0.000000023 -0.000001249 0.000005282 9 7 -0.000000437 0.000002766 -0.000000959 10 6 0.000000033 0.000000011 0.000000204 11 6 0.000000182 -0.000000436 -0.000001574 12 6 0.000000210 -0.000001448 0.000001442 13 6 -0.000000052 0.000000368 0.000000344 14 6 -0.000000020 0.000001025 -0.000002759 15 6 0.000000305 -0.000001073 -0.000001679 16 6 0.000000132 -0.000000886 0.000000112 17 6 -0.000000456 0.000001927 0.000000542 18 6 0.000000343 -0.000001127 -0.000001654 19 6 0.000000073 -0.000000604 0.000000113 20 6 -0.000000467 0.000002256 0.000000700 21 6 0.000000046 -0.000001931 0.000003892 22 6 0.000000632 -0.000002749 -0.000001902 23 6 -0.000000217 0.000000983 0.000000440 24 6 0.000000145 -0.000000316 -0.000001510 25 6 -0.000000330 0.000000063 0.000005239 26 6 0.000000317 -0.000001117 -0.000001916 27 6 -0.000000178 0.000001306 -0.000000984 28 6 0.000000178 -0.000000313 -0.000001808 29 6 -0.000000290 0.000002097 -0.000000820 30 6 -0.000000115 0.000001295 -0.000001253 31 6 -0.000000461 0.000002051 -0.000001024 32 1 0.000000384 -0.000001431 -0.000001944 33 1 0.000000176 -0.000001424 0.000001588 34 1 0.000000414 -0.000002603 0.000001022 35 1 -0.000000233 0.000002009 -0.000002398 36 1 -0.000000116 0.000001480 -0.000002724 37 1 0.000000124 0.000000666 -0.000004032 38 1 -0.000000416 0.000001546 0.000001872 39 1 -0.000000587 0.000002903 0.000000782 40 1 0.000000313 -0.000001598 -0.000000027 41 1 -0.000000710 0.000003480 0.000000920 42 1 0.000000396 -0.000003146 0.000003393 43 1 0.000000832 -0.000003734 -0.000002005 44 1 -0.000000575 0.000001024 0.000006177 45 1 0.000000597 -0.000002367 -0.000002332 46 1 -0.000000331 0.000001937 -0.000000703 47 1 0.000000306 -0.000000972 -0.000002059 48 1 -0.000000616 0.000003356 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000033 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= -4.96D-11 DEPred=-6.95D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00099 0.00271 0.00418 0.00486 0.00592 Eigenvalues --- 0.00935 0.00993 0.01316 0.01508 0.01510 Eigenvalues --- 0.01626 0.01845 0.01950 0.02093 0.02113 Eigenvalues --- 0.02149 0.02155 0.02186 0.02193 0.02199 Eigenvalues --- 0.02203 0.02213 0.02218 0.02239 0.02270 Eigenvalues --- 0.02274 0.02284 0.02294 0.02320 0.02491 Eigenvalues --- 0.02511 0.02734 0.02842 0.02930 0.04081 Eigenvalues --- 0.04884 0.05191 0.05369 0.05639 0.05700 Eigenvalues --- 0.05736 0.05840 0.06710 0.07085 0.07121 Eigenvalues --- 0.07884 0.08450 0.08748 0.09246 0.12338 Eigenvalues --- 0.14150 0.14985 0.15272 0.15966 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16018 Eigenvalues --- 0.16030 0.16048 0.16102 0.16290 0.17304 Eigenvalues --- 0.17745 0.20081 0.20498 0.20912 0.22043 Eigenvalues --- 0.22458 0.22773 0.23115 0.23777 0.24100 Eigenvalues --- 0.24266 0.24626 0.24922 0.25000 0.25162 Eigenvalues --- 0.25527 0.25969 0.26355 0.26955 0.27942 Eigenvalues --- 0.28508 0.29143 0.29967 0.31289 0.31696 Eigenvalues --- 0.32575 0.33815 0.34139 0.34222 0.34564 Eigenvalues --- 0.34574 0.34640 0.34941 0.35059 0.35214 Eigenvalues --- 0.35465 0.35485 0.35535 0.35618 0.35675 Eigenvalues --- 0.35710 0.35766 0.35936 0.36220 0.36524 Eigenvalues --- 0.37402 0.40049 0.41078 0.42203 0.42555 Eigenvalues --- 0.42999 0.43489 0.44459 0.46030 0.46162 Eigenvalues --- 0.46514 0.46833 0.47343 0.47549 0.47661 Eigenvalues --- 0.48154 0.49430 0.49831 0.50314 0.52373 Eigenvalues --- 0.52927 0.53287 0.55286 0.56549 0.60632 Eigenvalues --- 0.63663 0.66090 1.30232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.10284615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.91422875D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95334 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 -0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 0.00000 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2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A79 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 -0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12655 -0.00000 0.00000 0.00001 0.00001 3.12655 D5 -2.89926 0.00000 0.00000 -0.00000 -0.00000 -2.89926 D6 -0.82039 -0.00000 0.00000 -0.00001 -0.00001 -0.82040 D7 1.30180 -0.00000 0.00000 -0.00000 -0.00000 1.30179 D8 3.02893 0.00000 0.00000 -0.00000 -0.00000 3.02893 D9 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02002 0.00000 0.00000 0.00000 0.00000 -1.02002 D11 1.05718 0.00000 0.00000 0.00000 0.00000 1.05718 D12 3.12665 0.00000 0.00000 0.00000 0.00000 3.12665 D13 1.96620 0.00000 0.00000 -0.00000 -0.00000 1.96620 D14 -2.23978 0.00000 0.00000 -0.00000 -0.00000 -2.23979 D15 -0.17031 0.00000 0.00000 -0.00000 -0.00000 -0.17032 D16 -0.01991 -0.00000 0.00000 -0.00000 -0.00000 -0.01992 D17 3.12876 0.00000 0.00000 0.00000 0.00000 3.12876 D18 -3.01902 -0.00000 0.00000 0.00000 0.00000 -3.01902 D19 0.12965 -0.00000 0.00000 0.00001 0.00001 0.12966 D20 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 -0.00000 0.00000 -0.00001 -0.00001 3.14006 D22 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00057 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D25 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D26 0.01606 0.00000 0.00000 0.00000 0.00000 0.01606 D27 -3.13302 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D30 -0.92775 -0.00000 0.00000 0.00000 0.00000 -0.92774 D31 1.22534 0.00000 0.00000 0.00000 0.00000 1.22534 D32 -3.00829 -0.00000 0.00000 0.00000 0.00000 -3.00829 D33 -2.99382 0.00000 0.00000 0.00000 0.00000 -2.99381 D34 -0.84073 0.00000 0.00000 0.00000 0.00000 -0.84073 D35 1.20882 0.00000 0.00000 0.00000 0.00000 1.20883 D36 1.16619 0.00000 0.00000 0.00000 0.00000 1.16620 D37 -2.96391 0.00000 0.00000 0.00000 0.00000 -2.96390 D38 -0.91435 -0.00000 0.00000 0.00000 0.00000 -0.91435 D39 1.29074 0.00000 0.00000 0.00000 0.00000 1.29074 D40 -0.78969 0.00000 0.00000 0.00000 0.00000 -0.78969 D41 -2.90089 0.00000 0.00000 0.00000 0.00000 -2.90089 D42 -2.94473 -0.00000 0.00000 0.00000 0.00000 -2.94472 D43 1.25803 -0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 0.00000 0.00000 -0.85316 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 0.00000 0.00000 -2.91244 D47 1.25955 0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04226 0.00000 0.00000 0.00000 0.00000 -3.04226 D49 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D50 1.18266 -0.00000 0.00000 0.00000 0.00000 1.18267 D51 -1.95756 -0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93613 0.00000 0.00000 0.00000 0.00000 -0.93613 D53 2.20683 0.00000 0.00000 0.00000 0.00000 2.20683 D54 1.10636 -0.00000 0.00000 0.00000 0.00000 1.10636 D55 -0.99474 -0.00000 0.00000 0.00000 0.00000 -0.99473 D56 -3.08718 -0.00000 0.00000 0.00000 0.00000 -3.08718 D57 -1.06254 0.00000 0.00000 0.00000 0.00000 -1.06253 D58 3.11956 0.00000 0.00000 0.00000 0.00000 3.11956 D59 1.02711 0.00000 0.00000 0.00000 0.00000 1.02711 D60 -3.12854 -0.00000 0.00000 0.00000 0.00000 -3.12854 D61 1.05355 -0.00000 0.00000 0.00000 0.00000 1.05355 D62 -1.03890 -0.00000 0.00000 0.00000 0.00000 -1.03890 D63 1.86196 -0.00000 0.00000 -0.00000 -0.00000 1.86195 D64 -1.28268 -0.00000 0.00000 -0.00000 -0.00000 -1.28269 D65 -2.25686 -0.00000 0.00000 -0.00000 -0.00000 -2.25686 D66 0.88168 0.00000 0.00000 -0.00000 -0.00000 0.88168 D67 -0.17293 -0.00000 0.00000 -0.00000 -0.00000 -0.17294 D68 2.96561 0.00000 0.00000 -0.00000 -0.00000 2.96561 D69 0.00768 -0.00000 0.00000 0.00000 0.00000 0.00768 D70 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D72 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D73 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 D74 0.00757 0.00000 0.00000 -0.00000 -0.00000 0.00757 D75 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13272 -0.00000 0.00000 0.00000 0.00000 -3.13272 D77 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D81 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12656 0.00000 0.00000 -0.00001 -0.00001 -3.12656 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95669 -0.00000 0.00000 -0.00008 -0.00008 -2.95677 D90 0.18499 -0.00000 0.00000 -0.00008 -0.00008 0.18491 D91 0.19315 -0.00000 0.00000 -0.00008 -0.00008 0.19306 D92 -2.94837 -0.00000 0.00000 -0.00008 -0.00008 -2.94845 D93 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 0.00000 0.00000 -0.00001 -0.00001 0.02123 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 -0.00001 -0.00001 -3.12045 D105 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00001 0.00001 3.12428 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 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 0.000048 0.000004 NO Predicted change in Energy=-1.604177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757133 -1.551689 2.612925 2 9 0 -3.555098 -0.922795 1.741024 3 9 0 -6.939264 -0.986321 -1.489677 4 8 0 -0.783663 0.305889 -1.222794 5 7 0 -2.202645 2.004548 0.783896 6 7 0 1.568928 -1.037428 0.238777 7 7 0 -1.993804 2.742327 -0.326043 8 7 0 -3.828325 3.466535 0.764732 9 7 0 8.696010 0.782092 -1.730422 10 6 0 -1.506522 -0.179913 -0.117333 11 6 0 -0.867716 -1.538445 0.290327 12 6 0 -1.386779 0.833834 1.046037 13 6 0 -2.976341 -0.397634 -0.489754 14 6 0 -0.783189 -2.491328 -0.904695 15 6 0 0.498399 -1.350286 0.899341 16 6 0 -3.934559 -0.763530 0.453689 17 6 0 -3.420679 -0.238469 -1.802997 18 6 0 2.668651 -0.933064 1.066935 19 6 0 -5.270125 -0.967418 0.153973 20 6 0 -4.752588 -0.434090 -2.157526 21 6 0 -3.305219 2.438817 1.412671 22 6 0 2.415544 -1.174354 2.389858 23 6 0 -5.652265 -0.795285 -1.167861 24 6 0 3.973390 -0.574192 0.479872 25 6 0 -2.992452 3.607956 -0.292955 26 6 0 5.157634 -0.666612 1.223345 27 6 0 4.033524 -0.131442 -0.847788 28 6 0 6.374778 -0.316638 0.660827 29 6 0 5.246258 0.219538 -1.421620 30 6 0 6.420264 0.128644 -0.665905 31 6 0 7.680863 0.490595 -1.255528 32 1 0 -1.519947 -1.970059 1.056739 33 1 0 -0.342283 1.143721 1.130142 34 1 0 -1.717388 0.407333 1.992953 35 1 0 -0.124240 -2.073193 -1.666334 36 1 0 -1.773025 -2.650710 -1.338346 37 1 0 -0.383665 -3.455801 -0.584260 38 1 0 -1.025754 1.241036 -1.342352 39 1 0 -2.695444 0.037629 -2.559359 40 1 0 -5.980282 -1.247132 0.921842 41 1 0 -5.094478 -0.311542 -3.178024 42 1 0 -3.673127 1.985850 2.322848 43 1 0 3.094744 -1.143930 3.228889 44 1 0 -3.114147 4.364722 -1.054509 45 1 0 5.135013 -1.025747 2.246425 46 1 0 3.116511 -0.064233 -1.421075 47 1 0 7.289123 -0.391342 1.238470 48 1 0 5.289843 0.564369 -2.448601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444216 0.000000 3 F 8.739880 4.679107 0.000000 4 O 4.531819 4.239662 6.295431 0.000000 5 N 4.975184 3.363712 6.045659 2.987601 0.000000 6 N 2.561260 5.340929 8.682137 3.078210 4.876016 7 N 5.885895 4.488154 6.301940 2.864408 1.349036 8 N 7.044488 4.504887 5.881176 4.817666 2.186460 9 N 9.345425 12.847070 15.736805 9.505191 11.251527 10 C 3.802659 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115376 6.351137 2.387084 3.818173 12 C 3.569625 2.875823 6.369686 2.406256 1.450836 13 C 4.989718 2.363710 4.129305 2.416635 2.826883 14 C 3.953373 4.140484 6.364315 2.815246 5.007904 15 C 1.744671 4.161973 7.820403 2.981620 4.308582 16 C 5.224507 1.351514 3.585325 3.725909 3.281893 17 C 6.219246 3.611988 3.610803 2.754416 3.634109 18 C 2.535090 6.260156 9.942391 4.323927 5.695542 19 C 6.535721 2.337101 2.342641 4.862626 4.317270 20 C 7.373144 4.107494 2.352134 4.144111 4.593597 21 C 5.819575 3.386841 5.775940 4.225317 1.341499 22 C 1.715362 6.011059 10.129096 5.047504 5.831998 23 C 7.479764 3.588312 1.340308 4.991882 4.852660 24 C 3.981171 7.641345 11.096620 5.128662 6.699682 25 C 7.008956 4.998134 6.173885 4.080073 2.086701 26 C 4.698798 8.731857 12.401518 6.498336 7.842316 27 C 4.972763 8.057008 11.024741 4.851514 6.790777 28 C 6.074041 10.006832 13.503217 7.428247 8.886801 29 C 6.290233 9.421841 12.245230 6.033816 7.970992 30 C 6.756130 10.315361 13.431260 7.227594 8.942902 31 C 8.189865 11.714257 14.696402 8.466605 10.204657 32 H 2.789595 2.388901 6.068028 3.304289 4.042032 33 H 3.266894 3.868571 7.410849 2.536353 2.078908 34 H 3.216424 2.282517 6.429539 3.350098 2.061162 35 H 4.400096 4.970341 6.903408 2.508306 5.191471 36 H 4.818930 3.955249 5.429835 3.119883 5.134191 37 H 3.892179 4.677719 7.063568 3.836410 5.915738 38 H 5.159672 4.537285 6.320793 0.973346 2.547343 39 H 6.418625 4.489401 4.494741 2.348037 3.910113 40 H 6.953076 2.580266 2.608274 5.832339 4.986281 41 H 8.325527 5.190410 2.590189 4.773601 5.424370 42 H 5.676753 2.968613 5.834107 4.872663 2.128624 43 H 2.451552 6.817847 11.089230 6.079597 6.629723 44 H 7.964973 5.997272 6.592006 4.683332 3.127457 45 H 4.424564 8.705403 12.639152 6.988524 8.072354 46 H 4.904319 7.432790 10.098196 3.922712 6.118429 47 H 6.775133 10.868860 14.499786 8.468402 9.800030 48 H 7.116333 9.899373 12.364273 6.201362 8.286165 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049301 2.253827 0.000000 9 N 7.614703 10.958417 13.049559 0.000000 10 C 3.212560 2.969931 4.411959 10.373966 0.000000 11 C 2.488154 4.469116 5.834388 10.046551 1.555593 12 C 3.590194 2.427638 3.601582 10.458204 1.547724 13 C 4.647533 3.294167 4.151073 11.797236 1.531818 14 C 2.992291 5.402923 6.896083 10.062421 2.546721 15 C 1.296247 4.945920 6.476143 8.869245 2.534386 16 C 5.514488 4.082346 4.242815 12.910870 2.561648 17 C 5.450078 3.619739 4.526197 12.159809 2.551252 18 C 1.380626 6.098146 7.852293 6.862654 4.404748 19 C 6.839937 4.972616 4.702313 14.200868 3.854669 20 C 6.787330 4.588556 4.960719 13.510229 3.842386 21 C 6.100789 2.198877 1.322750 12.516121 3.526184 22 C 2.315741 6.492985 7.947627 7.762000 4.759992 23 C 7.360904 5.158265 5.022428 14.445677 4.320819 24 C 2.460518 6.874315 8.790641 5.387768 5.526441 25 C 6.532115 1.322009 1.355502 12.110820 4.072687 26 C 3.739745 8.072456 9.901550 4.831520 6.815077 27 C 2.841772 6.697720 8.795131 4.832428 5.588205 28 C 4.877895 8.964617 10.882395 3.509046 7.920804 29 C 4.226066 7.744885 9.882873 3.508934 6.889177 30 C 5.070861 8.817221 10.872986 2.595999 7.951734 31 C 6.474840 9.976644 12.058154 1.158023 9.281871 32 H 3.328665 4.933884 5.913580 10.941133 2.140853 33 H 3.033919 2.720945 4.204935 9.487061 2.159549 34 H 3.995539 3.302476 3.914499 11.065388 2.200597 35 H 2.751196 5.336748 7.093582 9.271115 2.809736 36 H 4.032202 5.491662 6.787332 11.024453 2.768887 37 H 3.215360 6.409058 7.848834 10.085332 3.494321 38 H 3.797860 2.055208 4.152957 9.740324 1.936726 39 H 5.212503 3.577065 4.908197 11.445811 2.724766 40 H 7.582949 5.776245 5.184038 15.051438 4.715227 41 H 7.523458 5.203277 5.605563 13.909319 4.717900 42 H 6.400211 3.226300 2.155050 13.071862 3.916528 43 H 3.358605 7.323514 8.675099 7.725187 5.770458 44 H 7.265466 2.101903 2.150914 12.360093 4.910851 45 H 4.092401 8.463805 10.134961 5.635982 7.100196 46 H 2.469257 5.932216 8.091651 5.651793 4.804744 47 H 5.842726 9.921709 11.777321 3.488639 8.902038 48 H 4.861375 7.893051 10.094011 3.487858 7.223527 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530192 0.000000 14 C 1.530755 3.902099 3.060335 0.000000 15 C 1.507505 2.888910 3.861470 2.489777 0.000000 16 C 3.167445 3.064903 1.393609 3.842087 4.493775 17 C 3.548177 3.661089 1.395485 3.583110 4.888552 18 C 3.670899 4.423673 5.880128 4.269744 2.216338 19 C 4.441381 4.372717 2.449588 4.855479 5.829067 20 C 4.722691 4.816546 2.436770 4.643053 6.144649 21 C 4.797884 2.528004 3.431157 6.003096 5.393360 22 C 3.914127 4.505146 6.161808 4.777069 2.434756 23 C 5.056729 5.074421 2.789001 5.162725 6.512451 24 C 4.939840 5.570861 7.019267 5.312012 3.585225 25 C 5.598229 3.473735 4.010454 6.515852 6.179950 26 C 6.159177 6.716556 8.316767 6.568982 4.720261 27 C 5.224665 5.822201 7.024048 5.364049 4.127366 28 C 7.354170 7.855810 9.421986 7.643077 5.971361 29 C 6.588015 7.103792 8.298217 6.631005 5.513018 30 C 7.537123 8.023588 9.412979 7.668833 6.301247 31 C 8.921036 9.361472 10.721537 8.980820 7.721405 32 H 1.095026 2.807074 2.642961 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189097 2.641985 34 H 2.721567 1.089888 2.897718 4.203727 3.032313 35 H 2.160379 4.171543 3.510886 1.090479 2.737328 36 H 2.170091 4.239872 2.691548 1.092352 3.443503 37 H 2.162283 4.697348 4.010398 1.092020 2.722555 38 H 3.227403 2.449603 2.686439 3.765756 3.750091 39 H 3.734343 3.917324 2.133454 3.576347 4.908111 40 H 5.159651 5.044414 3.426063 5.647480 6.479541 41 H 5.603594 5.735992 3.423553 5.339167 6.998869 42 H 4.941874 2.860904 3.751964 6.230080 5.527911 43 H 4.948927 5.362877 7.158445 5.825836 3.494336 44 H 6.457740 4.456822 4.797704 7.243012 7.037708 45 H 6.334188 6.887144 8.583429 6.863133 4.839230 46 H 4.579986 5.212752 6.172630 4.622239 3.727301 47 H 8.291493 8.764095 10.409926 8.611929 6.866478 48 H 7.059681 7.540715 8.549405 6.971560 6.150817 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633793 6.767490 0.000000 19 C 1.383884 2.789543 7.991173 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401580 4.185895 6.868497 4.128876 4.805703 22 C 6.651417 7.246890 1.368359 8.006966 8.521080 23 C 2.362403 2.386089 8.616899 1.386689 1.385395 24 C 7.910259 7.745738 1.475051 9.257613 9.116917 25 C 4.533755 4.154346 7.383648 5.130457 4.786736 26 C 9.125226 9.106564 2.508086 10.486763 10.473627 27 C 8.098379 7.515918 2.484279 9.394693 8.888350 28 C 10.321098 10.100867 3.778926 11.674082 11.479337 29 C 9.421815 8.687405 3.763702 10.699797 10.047173 30 C 10.453317 9.913219 4.266680 11.770248 11.286019 31 C 11.807298 11.138918 5.704639 13.108798 12.500374 32 H 2.765815 3.845683 4.315069 3.985487 4.810474 33 H 4.123063 4.471048 3.658245 5.449168 5.722677 34 H 2.942126 4.210403 4.678836 4.230098 5.210269 35 H 4.552828 3.775102 4.070737 5.569235 4.934524 36 H 3.383056 2.957967 5.335183 4.158148 3.802927 37 H 4.575425 4.589118 4.290371 5.533040 5.540162 38 H 3.962979 2.852507 4.917317 5.013077 4.166515 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153606 3.872172 8.655849 1.082675 3.413323 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334846 4.694031 7.093344 3.997026 5.205296 43 H 7.566872 8.281937 2.213609 8.913882 9.544525 44 H 5.408022 4.673709 8.124520 5.877107 5.189386 45 H 9.248773 9.498288 2.735457 10.613607 10.840179 46 H 7.329485 6.550654 2.673134 8.580919 7.912134 47 H 11.257240 11.134350 4.655282 12.619140 12.511491 48 H 9.760953 8.771234 4.633783 10.983291 10.096141 21 22 23 24 25 21 C 0.000000 22 C 6.836449 0.000000 23 C 4.756805 8.825566 0.000000 24 C 7.932622 2.536755 9.768170 0.000000 25 C 2.091380 7.701584 5.218103 8.161531 0.000000 26 C 9.016620 3.022849 11.071963 1.401331 9.327112 27 C 8.097720 3.766680 9.713787 1.400830 7.978426 28 C 10.092580 4.404629 12.174686 2.421930 10.200841 29 C 9.278263 4.948054 10.948610 2.421956 8.979510 30 C 10.209917 5.203198 12.118233 2.791769 10.042108 31 C 11.472091 6.616984 13.395279 4.229745 11.160831 32 H 4.769914 4.230656 4.837871 5.697190 5.924880 33 H 3.245935 3.816538 6.102170 4.690320 3.888581 34 H 2.642890 4.443016 5.188477 5.969737 4.134629 35 H 6.321166 4.869406 5.695664 4.862487 6.510627 36 H 5.984898 5.798556 4.303507 6.374883 6.461482 37 H 6.875300 4.678243 5.931028 5.331039 7.535735 38 H 3.771047 5.621924 5.057832 5.622009 3.251376 39 H 4.681299 7.217053 3.372359 7.354223 4.239344 40 H 4.580731 8.523512 2.163012 9.986179 5.828785 41 H 5.642731 9.388620 2.141469 9.781381 5.301377 42 H 1.081183 6.860269 4.882290 8.271614 3.152297 43 H 7.556074 1.079913 9.796078 2.941720 8.487506 44 H 3.135697 8.551170 5.751570 8.773846 1.080495 45 H 9.161652 2.727300 11.317059 2.161939 9.694088 46 H 7.452114 4.030748 8.802840 2.146602 7.216443 47 H 10.967235 5.068587 13.169401 3.406317 11.137793 48 H 9.607189 5.890283 11.100392 3.406659 9.083317 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152137 8.075719 7.531144 8.391603 33 H 5.790948 4.968494 6.889979 6.212679 7.070233 34 H 7.000827 6.436853 8.232973 7.758023 8.565545 35 H 6.182792 4.661268 7.123090 5.844548 6.977068 36 H 7.650683 6.348494 8.708116 7.583904 8.677959 37 H 6.461657 5.534652 7.555206 6.775346 7.690797 38 H 6.961050 5.265414 7.823487 6.355145 7.558980 39 H 8.745036 6.945292 9.631409 8.024847 9.310725 40 H 11.157109 10.229988 12.392798 11.561925 12.577250 41 H 11.162613 9.422466 12.094654 10.502277 11.793803 42 H 9.285839 8.598158 10.441463 9.833428 10.689172 43 H 2.916429 4.304154 4.247114 5.302385 5.277115 44 H 9.946120 8.446740 10.719012 9.338827 10.440324 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395765 3.329851 0.000000 34 H 9.944178 2.562708 1.782589 0.000000 35 H 8.225656 3.061660 4.268062 4.699096 0.000000 36 H 9.962463 2.502751 4.747437 4.522419 1.777525 37 H 9.003402 2.488262 4.908817 4.831630 1.774765 38 H 8.739329 4.038688 2.567066 3.506805 3.449899 39 H 10.467708 4.299857 4.513671 4.670848 3.444438 40 H 13.942292 4.520553 6.127528 4.696466 6.455560 41 H 12.944063 5.784563 6.577343 6.217759 5.485607 42 H 11.998069 4.678508 3.636792 2.534850 6.707011 43 H 6.619226 5.166827 4.631548 5.204860 5.931998 44 H 11.470899 6.865005 4.778157 5.186414 7.124648 45 H 4.587409 6.826095 5.996119 7.005238 6.638266 46 H 4.600929 5.591823 4.464427 5.936711 3.820804 47 H 2.674191 8.951262 7.785018 9.073277 8.137842 48 H 2.673171 8.067464 6.698051 8.297791 6.072971 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962843 4.800757 0.000000 39 H 3.093364 4.631350 2.391059 0.000000 40 H 4.977900 6.202313 5.988731 4.955757 0.000000 41 H 4.459616 6.229425 4.725961 2.502005 4.297543 42 H 6.205838 6.991667 4.582251 5.346717 4.211645 43 H 6.842894 5.655456 6.600213 8.272012 9.364252 44 H 7.148109 8.296822 3.768508 4.600393 6.604059 45 H 7.950603 6.661362 7.481489 9.248913 11.196129 46 H 5.532113 4.945122 4.343763 5.923250 9.467848 47 H 9.688512 8.460788 8.857905 10.691076 13.300742 48 H 7.839229 7.199044 6.447358 8.003408 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.430952 7.511358 0.000000 44 H 5.504404 4.168697 9.340400 0.000000 45 H 11.600742 9.309075 2.267576 10.392399 0.000000 46 H 8.400498 8.019911 4.773718 7.653176 4.295278 47 H 13.147828 11.269332 4.703294 11.666445 2.461429 48 H 10.446694 10.252910 6.322234 9.328088 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7560747402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2995 210. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1446 732. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000643 -0.000003122 -0.000001975 2 9 0.000000464 -0.000002420 -0.000000243 3 9 -0.000000425 0.000001257 0.000000447 4 8 -0.000000313 0.000001378 0.000000551 5 7 -0.000000300 -0.000001205 0.000003002 6 7 -0.000000023 -0.000000327 -0.000001404 7 7 -0.000000256 0.000000242 0.000004003 8 7 -0.000000194 -0.000001321 0.000005193 9 7 -0.000000573 0.000002682 -0.000000905 10 6 0.000000040 0.000000037 0.000000334 11 6 0.000000270 -0.000000435 -0.000001486 12 6 0.000000314 -0.000001355 0.000001365 13 6 -0.000000237 0.000000284 0.000000370 14 6 -0.000000043 0.000001033 -0.000002714 15 6 0.000000410 -0.000000965 -0.000001864 16 6 0.000000445 -0.000000811 0.000000114 17 6 -0.000000396 0.000001943 0.000000632 18 6 0.000000372 -0.000001041 -0.000001571 19 6 -0.000000124 -0.000000611 -0.000000067 20 6 -0.000000457 0.000002257 0.000000591 21 6 0.000000426 -0.000001882 0.000003819 22 6 0.000000645 -0.000002787 -0.000001880 23 6 -0.000000027 0.000000972 0.000000713 24 6 0.000000153 -0.000000331 -0.000001516 25 6 -0.000000226 0.000000084 0.000005280 26 6 0.000000353 -0.000001119 -0.000001962 27 6 -0.000000168 0.000001385 -0.000000997 28 6 0.000000129 -0.000000332 -0.000001883 29 6 -0.000000346 0.000002102 -0.000000801 30 6 -0.000000191 0.000001212 -0.000001118 31 6 -0.000000182 0.000002206 -0.000001176 32 1 0.000000381 -0.000001481 -0.000001916 33 1 0.000000166 -0.000001421 0.000001669 34 1 0.000000356 -0.000002621 0.000000979 35 1 -0.000000240 0.000001998 -0.000002411 36 1 -0.000000135 0.000001474 -0.000002747 37 1 0.000000119 0.000000648 -0.000004060 38 1 -0.000000378 0.000001578 0.000001877 39 1 -0.000000603 0.000002916 0.000000790 40 1 0.000000360 -0.000001610 0.000000016 41 1 -0.000000715 0.000003487 0.000000912 42 1 0.000000306 -0.000003178 0.000003358 43 1 0.000000881 -0.000003739 -0.000002027 44 1 -0.000000619 0.000001046 0.000006191 45 1 0.000000586 -0.000002454 -0.000002291 46 1 -0.000000334 0.000001971 -0.000000715 47 1 0.000000309 -0.000001014 -0.000002048 48 1 -0.000000625 0.000003391 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001695 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 0.000000059 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= 1.00D-10 DEPred=-1.60D-11 R=-6.26D+00 Trust test=-6.26D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00120 0.00265 0.00364 0.00474 0.00582 Eigenvalues --- 0.00934 0.00991 0.01318 0.01502 0.01512 Eigenvalues --- 0.01635 0.01845 0.01954 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02204 0.02213 0.02218 0.02239 0.02269 Eigenvalues --- 0.02274 0.02284 0.02295 0.02321 0.02487 Eigenvalues --- 0.02511 0.02743 0.02855 0.02929 0.04083 Eigenvalues --- 0.04889 0.05198 0.05368 0.05638 0.05704 Eigenvalues --- 0.05734 0.05850 0.06705 0.07055 0.07148 Eigenvalues --- 0.07889 0.08442 0.08779 0.09249 0.12374 Eigenvalues --- 0.14154 0.15050 0.15238 0.15968 0.15993 Eigenvalues --- 0.16000 0.16003 0.16007 0.16007 0.16017 Eigenvalues --- 0.16031 0.16049 0.16102 0.16292 0.17298 Eigenvalues --- 0.17717 0.20168 0.20516 0.21086 0.22037 Eigenvalues --- 0.22452 0.22765 0.23099 0.23759 0.24105 Eigenvalues --- 0.24266 0.24611 0.24920 0.25002 0.25162 Eigenvalues --- 0.25524 0.25974 0.26364 0.26964 0.27920 Eigenvalues --- 0.28542 0.29218 0.30035 0.31231 0.31764 Eigenvalues --- 0.32550 0.33852 0.34130 0.34198 0.34563 Eigenvalues --- 0.34575 0.34631 0.34956 0.35076 0.35179 Eigenvalues --- 0.35464 0.35486 0.35535 0.35619 0.35679 Eigenvalues --- 0.35709 0.35774 0.35937 0.36221 0.36511 Eigenvalues --- 0.37395 0.40076 0.40977 0.42179 0.42564 Eigenvalues --- 0.43030 0.43566 0.44433 0.46023 0.46215 Eigenvalues --- 0.46493 0.46850 0.47352 0.47560 0.47668 Eigenvalues --- 0.48146 0.49393 0.49817 0.50378 0.52377 Eigenvalues --- 0.52927 0.53329 0.55294 0.56552 0.60624 Eigenvalues --- 0.63570 0.66057 1.30214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.28221404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39607 0.60393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 -0.00000 0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 -0.00000 -0.00000 -0.00000 1.87776 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95334 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 0.00000 -0.00000 2.13232 A28 2.11543 0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 0.00000 1.98876 A37 2.11387 0.00000 -0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 0.00000 -0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 0.00000 -0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 -0.00000 0.00000 -0.00000 0.00000 2.00342 A46 2.07627 -0.00000 0.00000 -0.00000 0.00000 2.07627 A47 2.20346 0.00000 -0.00000 0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 -0.00000 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-3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.501109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551674 2.612932 2 9 0 -3.555099 -0.922795 1.741026 3 9 0 -6.939262 -0.986336 -1.489678 4 8 0 -0.783664 0.305885 -1.222794 5 7 0 -2.202650 2.004552 0.783885 6 7 0 1.568929 -1.037424 0.238782 7 7 0 -1.993804 2.742327 -0.326056 8 7 0 -3.828326 3.466543 0.764714 9 7 0 8.696011 0.782089 -1.730425 10 6 0 -1.506523 -0.179913 -0.117331 11 6 0 -0.867716 -1.538442 0.290337 12 6 0 -1.386785 0.833839 1.046034 13 6 0 -2.976341 -0.397638 -0.489753 14 6 0 -0.783189 -2.491332 -0.904680 15 6 0 0.498400 -1.350279 0.899347 16 6 0 -3.934560 -0.763534 0.453690 17 6 0 -3.420678 -0.238477 -1.802997 18 6 0 2.668653 -0.933059 1.066938 19 6 0 -5.270124 -0.967425 0.153974 20 6 0 -4.752586 -0.434102 -2.157526 21 6 0 -3.305224 2.438826 1.412657 22 6 0 2.415547 -1.174342 2.389862 23 6 0 -5.652264 -0.795296 -1.167861 24 6 0 3.973391 -0.574190 0.479872 25 6 0 -2.992450 3.607959 -0.292972 26 6 0 5.157643 -0.666664 1.223328 27 6 0 4.033518 -0.131388 -0.847771 28 6 0 6.374787 -0.316691 0.660810 29 6 0 5.246251 0.219591 -1.421603 30 6 0 6.420265 0.128644 -0.665905 31 6 0 7.680864 0.490593 -1.255530 32 1 0 -1.519945 -1.970053 1.056751 33 1 0 -0.342289 1.143726 1.130144 34 1 0 -1.717399 0.407341 1.992950 35 1 0 -0.124243 -2.073201 -1.666323 36 1 0 -1.773026 -2.650719 -1.338328 37 1 0 -0.383663 -3.455803 -0.584241 38 1 0 -1.025752 1.241032 -1.342355 39 1 0 -2.695443 0.037621 -2.559359 40 1 0 -5.980281 -1.247139 0.921843 41 1 0 -5.094476 -0.311557 -3.178025 42 1 0 -3.673136 1.985862 2.322834 43 1 0 3.094749 -1.143912 3.228892 44 1 0 -3.114141 4.364723 -1.054529 45 1 0 5.135026 -1.025843 2.246392 46 1 0 3.116499 -0.064138 -1.421044 47 1 0 7.289137 -0.391437 1.238438 48 1 0 5.289831 0.564463 -2.448570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444218 0.000000 3 F 8.739883 4.679108 0.000000 4 O 4.531818 4.239662 6.295431 0.000000 5 N 4.975187 3.363717 6.045659 2.987600 0.000000 6 N 2.561260 5.340931 8.682137 3.078209 4.876019 7 N 5.885895 4.488161 6.301944 2.864408 1.349036 8 N 7.044492 4.504900 5.881185 4.817667 2.186460 9 N 9.345423 12.847073 15.736805 9.505193 11.251532 10 C 3.802659 2.863918 5.661122 1.407328 2.463467 11 C 2.834566 3.115373 6.351138 2.387084 3.818173 12 C 3.569627 2.875824 6.369684 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826883 14 C 3.953373 4.140478 6.364313 2.815247 5.007903 15 C 1.744671 4.161973 7.820404 2.981618 4.308583 16 C 5.224509 1.351514 3.585325 3.725909 3.281895 17 C 6.219248 3.611988 3.610803 2.754417 3.634106 18 C 2.535090 6.260159 9.942392 4.323927 5.695548 19 C 6.535724 2.337101 2.342641 4.862626 4.317272 20 C 7.373146 4.107494 2.352134 4.144111 4.593595 21 C 5.819581 3.386851 5.775943 4.225318 1.341499 22 C 1.715362 6.011063 10.129098 5.047504 5.832004 23 C 7.479767 3.588312 1.340308 4.991882 4.852659 24 C 3.981171 7.641348 11.096621 5.128662 6.699688 25 C 7.008957 4.998145 6.173895 4.080074 2.086701 26 C 4.698798 8.731866 12.401520 6.498344 7.842347 27 C 4.972762 8.057003 11.024740 4.851503 6.790753 28 C 6.074041 10.006840 13.503219 7.428255 8.886829 29 C 6.290231 9.421838 12.245229 6.033808 7.970972 30 C 6.756129 10.315363 13.431260 7.227595 8.942907 31 C 8.189864 11.714260 14.696402 8.466606 10.204662 32 H 2.789594 2.388898 6.068031 3.304289 4.042032 33 H 3.266891 3.868570 7.410849 2.536357 2.078908 34 H 3.216432 2.282514 6.429532 3.350099 2.061162 35 H 4.400096 4.970336 6.903403 2.508306 5.191470 36 H 4.818929 3.955241 5.429832 3.119886 5.134190 37 H 3.892178 4.677714 7.063566 3.836410 5.915738 38 H 5.159669 4.537287 6.320796 0.973346 2.547341 39 H 6.418626 4.489401 4.494742 2.348036 3.910108 40 H 6.953079 2.580265 2.608275 5.832339 4.986283 41 H 8.325529 5.190410 2.590189 4.773601 5.424366 42 H 5.676761 2.968622 5.834105 4.872663 2.128624 43 H 2.451553 6.817852 11.089234 6.079597 6.629729 44 H 7.964973 5.997284 6.592020 4.683333 3.127457 45 H 4.424565 8.705417 12.639154 6.988536 8.072404 46 H 4.904317 7.432779 10.098193 3.922689 6.118377 47 H 6.775133 10.868873 14.499788 8.468413 9.800071 48 H 7.116331 9.899366 12.364270 6.201349 8.286127 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049304 2.253827 0.000000 9 N 7.614703 10.958418 13.049560 0.000000 10 C 3.212561 2.969932 4.411962 10.373968 0.000000 11 C 2.488154 4.469116 5.834391 10.046552 1.555593 12 C 3.590199 2.427639 3.601582 10.458211 1.547724 13 C 4.647533 3.294171 4.151079 11.797238 1.531818 14 C 2.992292 5.402924 6.896086 10.062423 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534385 16 C 5.514489 4.082352 4.242826 12.910872 2.561648 17 C 5.450078 3.619740 4.526200 12.159810 2.551252 18 C 1.380626 6.098147 7.852297 6.862654 4.404750 19 C 6.839937 4.972622 4.702325 14.200869 3.854669 20 C 6.787330 4.588558 4.960723 13.510229 3.842386 21 C 6.100793 2.198877 1.322750 12.516125 3.526186 22 C 2.315741 6.492987 7.947633 7.761998 4.759994 23 C 7.360903 5.158270 5.022436 14.445678 4.320819 24 C 2.460518 6.874316 8.790645 5.387768 5.526443 25 C 6.532115 1.322008 1.355502 12.110818 4.072690 26 C 3.739741 8.072484 9.901583 4.831520 6.815086 27 C 2.841777 6.697689 8.795101 4.832428 5.588197 28 C 4.877892 8.964642 10.882424 3.509046 7.920812 29 C 4.226069 7.744857 9.882845 3.508934 6.889172 30 C 5.070861 8.817221 10.872987 2.595999 7.951736 31 C 6.474840 9.976644 12.058155 1.158023 9.281873 32 H 3.328665 4.933885 5.913584 10.941133 2.140853 33 H 3.033925 2.720945 4.204934 9.487070 2.159550 34 H 3.995548 3.302476 3.914498 11.065399 2.200596 35 H 2.751197 5.336748 7.093584 9.271120 2.809735 36 H 4.032203 5.491665 6.787336 11.024457 2.768887 37 H 3.215359 6.409059 7.848838 10.085333 3.494321 38 H 3.797858 2.055207 4.152957 9.740324 1.936726 39 H 5.212503 3.577063 4.908196 11.445811 2.724766 40 H 7.582949 5.776252 5.184052 15.051439 4.715226 41 H 7.523458 5.203278 5.605565 13.909318 4.717900 42 H 6.400217 3.226300 2.155050 13.071869 3.916529 43 H 3.358605 7.323515 8.675104 7.725182 5.770460 44 H 7.265466 2.101903 2.150913 12.360089 4.910854 45 H 4.092393 8.463853 10.135017 5.635983 7.100209 46 H 2.469267 5.932153 8.091591 5.651793 4.804727 47 H 5.842722 9.921749 11.777368 3.488639 8.902050 48 H 4.861380 7.893003 10.093961 3.487858 7.223517 11 12 13 14 15 11 C 0.000000 12 C 2.543271 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060332 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167444 3.064903 1.393609 3.842082 4.493775 17 C 3.548179 3.661087 1.395485 3.583110 4.888552 18 C 3.670899 4.423680 5.880129 4.269743 2.216338 19 C 4.441380 4.372716 2.449588 4.855474 5.829068 20 C 4.722692 4.816544 2.436770 4.643052 6.144650 21 C 4.797887 2.528004 3.431160 6.003097 5.393363 22 C 3.914127 4.505152 6.161811 4.777069 2.434757 23 C 5.056729 5.074419 2.789001 5.162722 6.512452 24 C 4.939840 5.570868 7.019268 5.312012 3.585224 25 C 5.598231 3.473736 4.010460 6.515855 6.179950 26 C 6.159173 6.716582 8.316773 6.568966 4.720258 27 C 5.224670 5.822185 7.024044 5.364069 4.127369 28 C 7.354166 7.855833 9.421992 7.643065 5.971358 29 C 6.588020 7.103781 8.298213 6.631022 5.513020 30 C 7.537124 8.023594 9.412981 7.668835 6.301246 31 C 8.921037 9.361478 10.721539 8.980822 7.721405 32 H 1.095026 2.807073 2.642963 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189099 2.641985 34 H 2.721567 1.089888 2.897713 4.203726 3.032319 35 H 2.160379 4.171544 3.510882 1.090479 2.737329 36 H 2.170091 4.239871 2.691546 1.092352 3.443503 37 H 2.162283 4.697348 4.010397 1.092020 2.722555 38 H 3.227403 2.449602 2.686441 3.765758 3.750088 39 H 3.734345 3.917322 2.133453 3.576350 4.908111 40 H 5.159649 5.044412 3.426063 5.647475 6.479541 41 H 5.603596 5.735990 3.423553 5.339168 6.998870 42 H 4.941877 2.860904 3.751965 6.230081 5.527916 43 H 4.948928 5.362883 7.158448 5.825836 3.494337 44 H 6.457743 4.456822 4.797712 7.243016 7.037708 45 H 6.334179 6.887183 8.583438 6.863103 4.839224 46 H 4.579996 5.212716 6.172619 4.622279 3.727307 47 H 8.291487 8.764128 10.409934 8.611908 6.866474 48 H 7.059689 7.540691 8.549398 6.971589 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633794 6.767490 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401587 4.185895 6.868503 4.128882 4.805704 22 C 6.651420 7.246891 1.368359 8.006969 8.521082 23 C 2.362403 2.386089 8.616900 1.386689 1.385395 24 C 7.910261 7.745738 1.475051 9.257614 9.116917 25 C 4.533765 4.154350 7.383650 5.130468 4.786742 26 C 9.125233 9.106567 2.508086 10.486768 10.473629 27 C 8.098374 7.515914 2.484279 9.394690 8.888348 28 C 10.321104 10.100871 3.778925 11.674086 11.479339 29 C 9.421812 8.687402 3.763702 10.699794 10.047171 30 C 10.453318 9.913219 4.266679 11.770249 11.286019 31 C 11.807300 11.138918 5.704639 13.108799 12.500374 32 H 2.765815 3.845686 4.315068 3.985488 4.810478 33 H 4.123062 4.471049 3.658251 5.449168 5.722678 34 H 2.942120 4.210398 4.678848 4.230092 5.210263 35 H 4.552823 3.775099 4.070738 5.569230 4.934520 36 H 3.383049 2.957969 5.335183 4.158141 3.802927 37 H 4.575422 4.589119 4.290369 5.533037 5.540162 38 H 3.962981 2.852509 4.917316 5.013080 4.166518 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655851 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334849 4.694028 7.093353 3.997028 5.205292 43 H 7.566876 8.281938 2.213608 8.913886 9.544527 44 H 5.408033 4.673716 8.124520 5.877120 5.189396 45 H 9.248782 9.498293 2.735456 10.613613 10.840182 46 H 7.329475 6.550646 2.673134 8.580912 7.912129 47 H 11.257249 11.134355 4.655281 12.619147 12.511495 48 H 9.760946 8.771228 4.633783 10.983286 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836457 0.000000 23 C 4.756808 8.825568 0.000000 24 C 7.932629 2.536754 9.768170 0.000000 25 C 2.091380 7.701586 5.218112 8.161532 0.000000 26 C 9.016653 3.022851 11.071965 1.401331 9.327142 27 C 8.097695 3.766676 9.713784 1.400830 7.978392 28 C 10.092609 4.404630 12.174689 2.421930 10.200867 29 C 9.278241 4.948050 10.948608 2.421955 8.979479 30 C 10.209922 5.203196 12.118233 2.791769 10.042107 31 C 11.472095 6.616982 13.395279 4.229745 11.160829 32 H 4.769917 4.230655 4.837873 5.697189 5.924883 33 H 3.245933 3.816542 6.102169 4.690329 3.888580 34 H 2.642889 4.443028 5.188471 5.969748 4.134628 35 H 6.321167 4.869407 5.695659 4.862488 6.510628 36 H 5.984899 5.798555 4.303503 6.374883 6.461487 37 H 6.875302 4.678240 5.931026 5.331037 7.535738 38 H 3.771047 5.621923 5.057834 5.622008 3.251376 39 H 4.681296 7.217054 3.372359 7.354223 4.239344 40 H 4.580738 8.523515 2.163012 9.986180 5.828798 41 H 5.642729 9.388622 2.141469 9.781381 5.301382 42 H 1.081183 6.860280 4.882289 8.271623 3.152297 43 H 7.556082 1.079913 9.796081 2.941718 8.487508 44 H 3.135697 8.551171 5.751583 8.773845 1.080495 45 H 9.161707 2.727307 11.317063 2.161939 9.694140 46 H 7.452062 4.030743 8.802835 2.146602 7.216377 47 H 10.967280 5.068589 13.169406 3.406316 11.137837 48 H 9.607148 5.890278 11.100388 3.406658 9.083262 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152142 8.075715 7.531148 8.391603 33 H 5.790980 4.968476 6.890007 6.212666 7.070242 34 H 7.000857 6.436844 8.233000 7.758018 8.565556 35 H 6.182778 4.661292 7.123079 5.844569 6.977072 36 H 7.650668 6.348514 8.708105 7.583922 8.677962 37 H 6.461631 5.534679 7.555185 6.775369 7.690797 38 H 6.961063 5.265393 7.823499 6.355128 7.558979 39 H 8.745038 6.945288 9.631412 8.024844 9.310725 40 H 11.157114 10.229985 12.392803 11.561922 12.577251 41 H 11.162614 9.422464 12.094654 10.502275 11.793803 42 H 9.285874 8.598139 10.441495 9.833411 10.689179 43 H 2.916434 4.304146 4.247116 5.302377 5.277111 44 H 9.946150 8.446703 10.719038 9.338791 10.440321 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395773 3.329847 0.000000 34 H 9.944189 2.562705 1.782589 0.000000 35 H 8.225660 3.061660 4.268067 4.699097 0.000000 36 H 9.962467 2.502751 4.747439 4.522415 1.777525 37 H 9.003403 2.488262 4.908819 4.831630 1.774765 38 H 8.739329 4.038688 2.567068 3.506804 3.449900 39 H 10.467708 4.299861 4.513672 4.670844 3.444438 40 H 13.942293 4.520553 6.127526 4.696460 6.455553 41 H 12.944062 5.784567 6.577344 6.217753 5.485604 42 H 11.998076 4.678510 3.636790 2.534849 6.707012 43 H 6.619222 5.166827 4.631550 5.204873 5.931999 44 H 11.470895 6.865009 4.778156 5.186414 7.124650 45 H 4.587410 6.826084 5.996167 7.005282 6.638238 46 H 4.600929 5.591833 4.464383 5.936684 3.820851 47 H 2.674192 8.951255 7.785057 9.073314 8.137823 48 H 2.673171 8.067472 6.698023 8.297774 6.073004 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962847 4.800758 0.000000 39 H 3.093370 4.631353 2.391059 0.000000 40 H 4.977891 6.202308 5.988734 4.955757 0.000000 41 H 4.459618 6.229427 4.725963 2.502005 4.297544 42 H 6.205836 6.991669 4.582250 5.346712 4.211649 43 H 6.842894 5.655455 6.600211 8.272013 9.364256 44 H 7.148115 8.296825 3.768509 4.600395 6.604074 45 H 7.950574 6.661315 7.481512 9.248916 11.196135 46 H 5.532151 4.945176 4.343721 5.923242 9.467841 47 H 9.688492 8.460754 8.857925 10.691080 13.300748 48 H 7.839259 7.199083 6.447329 8.003402 11.901975 41 42 43 44 45 41 H 0.000000 42 H 6.128441 0.000000 43 H 10.430954 7.511370 0.000000 44 H 5.504412 4.168697 9.340399 0.000000 45 H 11.600742 9.309131 2.267593 10.392451 0.000000 46 H 8.400495 8.019867 4.773708 7.653106 4.295278 47 H 13.147829 11.269378 4.703299 11.666488 2.461430 48 H 10.446691 10.252875 6.322223 9.328026 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617518 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556570776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000765 -0.000003164 -0.000001936 2 9 0.000000467 -0.000002430 -0.000000159 3 9 -0.000000282 0.000001273 0.000000512 4 8 -0.000000331 0.000001409 0.000000706 5 7 -0.000000037 -0.000001132 0.000003154 6 7 0.000000015 -0.000000206 -0.000001565 7 7 -0.000000199 0.000000332 0.000003842 8 7 -0.000000097 -0.000001374 0.000005301 9 7 -0.000000563 0.000002720 -0.000000914 10 6 -0.000000018 0.000000000 0.000000162 11 6 0.000000159 -0.000000473 -0.000001604 12 6 0.000000219 -0.000001458 0.000001435 13 6 -0.000000086 0.000000371 0.000000293 14 6 -0.000000025 0.000001046 -0.000002770 15 6 0.000000439 -0.000001035 -0.000001706 16 6 0.000000176 -0.000000864 0.000000033 17 6 -0.000000397 0.000001930 0.000000649 18 6 0.000000207 -0.000001132 -0.000001705 19 6 0.000000106 -0.000000621 0.000000188 20 6 -0.000000440 0.000002270 0.000000685 21 6 0.000000040 -0.000001946 0.000003873 22 6 0.000000619 -0.000002797 -0.000001744 23 6 -0.000000225 0.000000983 0.000000408 24 6 0.000000286 -0.000000292 -0.000001485 25 6 -0.000000313 0.000000097 0.000005191 26 6 0.000000320 -0.000001121 -0.000001851 27 6 -0.000000254 0.000001293 -0.000001016 28 6 0.000000111 -0.000000387 -0.000001559 29 6 -0.000000446 0.000002097 -0.000000955 30 6 -0.000000309 0.000001243 -0.000001190 31 6 0.000000062 0.000002209 -0.000001253 32 1 0.000000391 -0.000001440 -0.000001946 33 1 0.000000178 -0.000001412 0.000001588 34 1 0.000000418 -0.000002591 0.000001024 35 1 -0.000000246 0.000001999 -0.000002383 36 1 -0.000000098 0.000001484 -0.000002714 37 1 0.000000122 0.000000670 -0.000004030 38 1 -0.000000396 0.000001535 0.000001868 39 1 -0.000000611 0.000002901 0.000000789 40 1 0.000000302 -0.000001607 -0.000000027 41 1 -0.000000722 0.000003482 0.000000915 42 1 0.000000405 -0.000003136 0.000003342 43 1 0.000000835 -0.000003741 -0.000002027 44 1 -0.000000572 0.000001033 0.000006167 45 1 0.000000590 -0.000002329 -0.000002372 46 1 -0.000000328 0.000001908 -0.000000703 47 1 0.000000356 -0.000000937 -0.000002051 48 1 -0.000000590 0.000003337 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006167 RMS 0.000001691 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 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= -3.41D-11 DEPred=-2.50D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00041 0.00284 0.00432 0.00515 0.00593 Eigenvalues --- 0.00927 0.00991 0.01366 0.01511 0.01537 Eigenvalues --- 0.01634 0.01845 0.01955 0.02093 0.02113 Eigenvalues --- 0.02149 0.02155 0.02185 0.02193 0.02200 Eigenvalues --- 0.02203 0.02213 0.02218 0.02240 0.02272 Eigenvalues --- 0.02278 0.02284 0.02301 0.02323 0.02500 Eigenvalues --- 0.02526 0.02772 0.02848 0.02944 0.04080 Eigenvalues --- 0.04889 0.05240 0.05372 0.05640 0.05711 Eigenvalues --- 0.05747 0.05837 0.06741 0.07206 0.07335 Eigenvalues --- 0.07908 0.08465 0.08851 0.09259 0.12476 Eigenvalues --- 0.14265 0.15105 0.15393 0.15969 0.15993 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16020 Eigenvalues --- 0.16033 0.16050 0.16102 0.16301 0.17316 Eigenvalues --- 0.17785 0.20257 0.20483 0.21202 0.22042 Eigenvalues --- 0.22466 0.22771 0.23157 0.23782 0.24115 Eigenvalues --- 0.24285 0.24696 0.24920 0.25001 0.25175 Eigenvalues --- 0.25551 0.25979 0.26382 0.27028 0.27999 Eigenvalues --- 0.28636 0.29241 0.30063 0.31305 0.31778 Eigenvalues --- 0.32592 0.33875 0.34160 0.34305 0.34566 Eigenvalues --- 0.34575 0.34682 0.34959 0.35091 0.35281 Eigenvalues --- 0.35469 0.35485 0.35553 0.35622 0.35686 Eigenvalues --- 0.35714 0.35775 0.35938 0.36226 0.36597 Eigenvalues --- 0.37428 0.40229 0.41228 0.42200 0.42637 Eigenvalues --- 0.43055 0.43579 0.44493 0.46021 0.46225 Eigenvalues --- 0.46643 0.46940 0.47356 0.47555 0.47694 Eigenvalues --- 0.48152 0.49496 0.49935 0.50565 0.52445 Eigenvalues --- 0.52933 0.53364 0.55311 0.56578 0.60751 Eigenvalues --- 0.63906 0.66170 1.30378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.74620571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38082 0.61918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 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D115 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.009628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551672 2.612933 2 9 0 -3.555102 -0.922805 1.741022 3 9 0 -6.939257 -0.986332 -1.489691 4 8 0 -0.783661 0.305895 -1.222784 5 7 0 -2.202656 2.004551 0.783898 6 7 0 1.568930 -1.037422 0.238782 7 7 0 -1.993804 2.742334 -0.326037 8 7 0 -3.828342 3.466531 0.764718 9 7 0 8.696013 0.782074 -1.730436 10 6 0 -1.506523 -0.179909 -0.117326 11 6 0 -0.867714 -1.538439 0.290338 12 6 0 -1.386790 0.833839 1.046044 13 6 0 -2.976339 -0.397635 -0.489753 14 6 0 -0.783188 -2.491325 -0.904681 15 6 0 0.498402 -1.350276 0.899348 16 6 0 -3.934560 -0.763537 0.453685 17 6 0 -3.420673 -0.238466 -1.802997 18 6 0 2.668655 -0.933057 1.066938 19 6 0 -5.270123 -0.967429 0.153965 20 6 0 -4.752581 -0.434091 -2.157531 21 6 0 -3.305240 2.438814 1.412661 22 6 0 2.415550 -1.174341 2.389862 23 6 0 -5.652260 -0.795292 -1.167870 24 6 0 3.973393 -0.574191 0.479870 25 6 0 -2.992456 3.607959 -0.292958 26 6 0 5.157642 -0.666635 1.223334 27 6 0 4.033523 -0.131421 -0.847784 28 6 0 6.374786 -0.316665 0.660814 29 6 0 5.246257 0.219553 -1.421618 30 6 0 6.420267 0.128636 -0.665912 31 6 0 7.680866 0.490582 -1.255539 32 1 0 -1.519943 -1.970052 1.056752 33 1 0 -0.342295 1.143728 1.130158 34 1 0 -1.717405 0.407336 1.992957 35 1 0 -0.124242 -2.073192 -1.666324 36 1 0 -1.773026 -2.650711 -1.338329 37 1 0 -0.383661 -3.455797 -0.584245 38 1 0 -1.025750 1.241042 -1.342342 39 1 0 -2.695438 0.037638 -2.559356 40 1 0 -5.980281 -1.247148 0.921831 41 1 0 -5.094468 -0.311540 -3.178030 42 1 0 -3.673157 1.985842 2.322831 43 1 0 3.094752 -1.143914 3.228891 44 1 0 -3.114145 4.364727 -1.054511 45 1 0 5.135023 -1.025786 2.246409 46 1 0 3.116507 -0.064195 -1.421064 47 1 0 7.289133 -0.391388 1.238449 48 1 0 5.289839 0.564399 -2.448595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739887 4.679108 0.000000 4 O 4.531814 4.239662 6.295431 0.000000 5 N 4.975186 3.363720 6.045658 2.987600 0.000000 6 N 2.561260 5.340933 8.682135 3.078207 4.876024 7 N 5.885891 4.488166 6.301948 2.864409 1.349036 8 N 7.044493 4.504897 5.881169 4.817662 2.186460 9 N 9.345424 12.847079 15.736801 9.505192 11.251547 10 C 3.802658 2.863918 5.661122 1.407328 2.463467 11 C 2.834566 3.115371 6.351138 2.387084 3.818173 12 C 3.569626 2.875825 6.369684 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826883 14 C 3.953373 4.140472 6.364309 2.815249 5.007903 15 C 1.744671 4.161975 7.820405 2.981616 4.308585 16 C 5.224513 1.351514 3.585325 3.725909 3.281896 17 C 6.219249 3.611988 3.610803 2.754417 3.634104 18 C 2.535090 6.260163 9.942392 4.323923 5.695553 19 C 6.535728 2.337101 2.342641 4.862626 4.317272 20 C 7.373148 4.107494 2.352134 4.144111 4.593593 21 C 5.819583 3.386848 5.775929 4.225314 1.341499 22 C 1.715362 6.011068 10.129101 5.047500 5.832006 23 C 7.479771 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641353 11.096620 5.128659 6.699696 25 C 7.008955 4.998147 6.173890 4.080071 2.086701 26 C 4.698798 8.731868 12.401519 6.498337 7.842341 27 C 4.972763 8.057011 11.024737 4.851508 6.790780 28 C 6.074041 10.006843 13.503216 7.428248 8.886827 29 C 6.290232 9.421846 12.245225 6.033812 7.970998 30 C 6.756129 10.315369 13.431256 7.227593 8.942919 31 C 8.189865 11.714266 14.696398 8.466605 10.204676 32 H 2.789595 2.388895 6.068034 3.304289 4.042031 33 H 3.266887 3.868571 7.410849 2.536357 2.078908 34 H 3.216434 2.282515 6.429532 3.350099 2.061162 35 H 4.400097 4.970331 6.903397 2.508309 5.191471 36 H 4.818930 3.955232 5.429826 3.119890 5.134189 37 H 3.892179 4.677708 7.063563 3.836412 5.915738 38 H 5.159665 4.537288 6.320797 0.973346 2.547341 39 H 6.418625 4.489401 4.494742 2.348037 3.910105 40 H 6.953084 2.580265 2.608275 5.832339 4.986284 41 H 8.325531 5.190410 2.590189 4.773601 5.424364 42 H 5.676767 2.968614 5.834086 4.872659 2.128624 43 H 2.451552 6.817859 11.089237 6.079592 6.629733 44 H 7.964971 5.997286 6.592018 4.683331 3.127458 45 H 4.424564 8.705417 12.639155 6.988525 8.072386 46 H 4.904318 7.432790 10.098190 3.922702 6.118420 47 H 6.775133 10.868874 14.499786 8.468405 9.800061 48 H 7.116333 9.899376 12.364265 6.201357 8.286164 6 7 8 9 10 6 N 0.000000 7 N 5.224811 0.000000 8 N 7.049308 2.253827 0.000000 9 N 7.614703 10.958428 13.049581 0.000000 10 C 3.212562 2.969934 4.411957 10.373971 0.000000 11 C 2.488154 4.469118 5.834387 10.046551 1.555593 12 C 3.590204 2.427639 3.601582 10.458223 1.547724 13 C 4.647533 3.294174 4.151070 11.797238 1.531818 14 C 2.992291 5.402926 6.896079 10.062419 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534385 16 C 5.514490 4.082357 4.242818 12.910874 2.561648 17 C 5.450076 3.619742 4.526186 12.159805 2.551252 18 C 1.380626 6.098148 7.852304 6.862654 4.404750 19 C 6.839937 4.972626 4.702314 14.200869 3.854669 20 C 6.787328 4.588561 4.960707 13.510223 3.842387 21 C 6.100798 2.198877 1.322750 12.516146 3.526181 22 C 2.315741 6.492985 7.947639 7.761999 4.759994 23 C 7.360902 5.158274 5.022421 14.445674 4.320819 24 C 2.460518 6.874319 8.790656 5.387768 5.526444 25 C 6.532117 1.322008 1.355502 12.110833 4.072688 26 C 3.739743 8.072471 9.901580 4.831520 6.815083 27 C 2.841774 6.697713 8.795132 4.832428 5.588205 28 C 4.877894 8.964633 10.882425 3.509046 7.920810 29 C 4.226067 7.744882 9.882877 3.508934 6.889178 30 C 5.070861 8.817229 10.873005 2.596000 7.951739 31 C 6.474840 9.976653 12.058175 1.158023 9.281875 32 H 3.328665 4.933886 5.913579 10.941132 2.140853 33 H 3.033932 2.720943 4.204936 9.487086 2.159550 34 H 3.995555 3.302476 3.914498 11.065413 2.200596 35 H 2.751196 5.336752 7.093578 9.271114 2.809736 36 H 4.032201 5.491668 6.787325 11.024452 2.768887 37 H 3.215358 6.409061 7.848831 10.085326 3.494321 38 H 3.797857 2.055208 4.152953 9.740326 1.936726 39 H 5.212500 3.577063 4.908182 11.445804 2.724767 40 H 7.582950 5.776257 5.184043 15.051441 4.715226 41 H 7.523455 5.203280 5.605547 13.909309 4.717900 42 H 6.400224 3.226300 2.155050 13.071894 3.916523 43 H 3.358605 7.323513 8.675113 7.725185 5.770460 44 H 7.265467 2.101903 2.150913 12.360102 4.910853 45 H 4.092398 8.463828 10.135000 5.635983 7.100203 46 H 2.469262 5.932197 8.091637 5.651793 4.804740 47 H 5.842724 9.921732 11.777360 3.488639 8.902046 48 H 4.861377 7.893041 10.094006 3.487858 7.223527 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888914 3.861470 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842077 4.493776 17 C 3.548180 3.661087 1.395485 3.583110 4.888552 18 C 3.670899 4.423685 5.880129 4.269743 2.216338 19 C 4.441380 4.372717 2.449588 4.855469 5.829069 20 C 4.722693 4.816543 2.436770 4.643051 6.144650 21 C 4.797883 2.528004 3.431151 6.003091 5.393365 22 C 3.914127 4.505155 6.161811 4.777069 2.434756 23 C 5.056730 5.074419 2.789001 5.162718 6.512453 24 C 4.939840 5.570876 7.019268 5.312010 3.585225 25 C 5.598229 3.473735 4.010458 6.515853 6.179950 26 C 6.159175 6.716579 8.316771 6.568973 4.720259 27 C 5.224667 5.822208 7.024047 5.364056 4.127367 28 C 7.354168 7.855833 9.421990 7.643069 5.971359 29 C 6.588017 7.103802 8.298215 6.631010 5.513018 30 C 7.537123 8.023605 9.412981 7.668831 6.301246 31 C 8.921037 9.361490 10.721539 8.980818 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641987 34 H 2.721567 1.089888 2.897713 4.203726 3.032323 35 H 2.160379 4.171546 3.510879 1.090479 2.737328 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722555 38 H 3.227403 2.449602 2.686442 3.765760 3.750086 39 H 3.734346 3.917321 2.133454 3.576353 4.908110 40 H 5.159648 5.044413 3.426063 5.647469 6.479543 41 H 5.603597 5.735989 3.423553 5.339168 6.998870 42 H 4.941871 2.860904 3.751952 6.230071 5.527919 43 H 4.948927 5.362886 7.158449 5.825835 3.494337 44 H 6.457742 4.456822 4.797711 7.243015 7.037707 45 H 6.334183 6.887171 8.583435 6.863118 4.839227 46 H 4.579990 5.212750 6.172625 4.622254 3.727304 47 H 8.291490 8.764122 10.409930 8.611917 6.866476 48 H 7.059684 7.540721 8.549402 6.971569 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767488 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401578 4.185882 6.868512 4.128871 4.805689 22 C 6.651423 7.246891 1.368359 8.006973 8.521082 23 C 2.362402 2.386089 8.616900 1.386689 1.385395 24 C 7.910263 7.745735 1.475051 9.257616 9.116915 25 C 4.533764 4.154344 7.383652 5.130467 4.786736 26 C 9.125233 9.106563 2.508086 10.486768 10.473625 27 C 8.098379 7.515912 2.484280 9.394693 8.888344 28 C 10.321104 10.100866 3.778926 11.674086 11.479335 29 C 9.421816 8.687399 3.763702 10.699796 10.047167 30 C 10.453320 9.913215 4.266680 11.770250 11.286014 31 C 11.807302 11.138914 5.704640 13.108800 12.500368 32 H 2.765816 3.845689 4.315068 3.985489 4.810482 33 H 4.123062 4.471048 3.658258 5.449168 5.722677 34 H 2.942121 4.210398 4.678856 4.230092 5.210263 35 H 4.552818 3.775097 4.070737 5.569224 4.934516 36 H 3.383042 2.957970 5.335182 4.158133 3.802926 37 H 4.575417 4.589120 4.290368 5.533032 5.540162 38 H 3.962982 2.852509 4.917313 5.013081 4.166518 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334835 4.694013 7.093364 3.997011 5.205274 43 H 7.566880 8.281938 2.213608 8.913891 9.544528 44 H 5.408034 4.673711 8.124521 5.877120 5.189391 45 H 9.248782 9.498289 2.735456 10.613614 10.840179 46 H 7.329482 6.550647 2.673134 8.580916 7.912127 47 H 11.257248 11.134349 4.655281 12.619146 12.511490 48 H 9.760951 8.771226 4.633784 10.983288 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836464 0.000000 23 C 4.756794 8.825570 0.000000 24 C 7.932641 2.536755 9.768170 0.000000 25 C 2.091380 7.701587 5.218108 8.161538 0.000000 26 C 9.016652 3.022850 11.071964 1.401331 9.327132 27 C 8.097726 3.766679 9.713783 1.400830 7.978420 28 C 10.092613 4.404630 12.174687 2.421930 10.200861 29 C 9.278273 4.948052 10.948606 2.421956 8.979507 30 C 10.209940 5.203197 12.118231 2.791769 10.042118 31 C 11.472115 6.616984 13.395276 4.229745 11.160843 32 H 4.769911 4.230655 4.837876 5.697189 5.924881 33 H 3.245936 3.816543 6.102169 4.690339 3.888580 34 H 2.642890 4.443034 5.188471 5.969758 4.134629 35 H 6.321162 4.869406 5.695653 4.862486 6.510627 36 H 5.984889 5.798555 4.303498 6.374882 6.461483 37 H 6.875296 4.678241 5.931023 5.331034 7.535736 38 H 3.771044 5.621918 5.057835 5.622007 3.251374 39 H 4.681284 7.217052 3.372359 7.354219 4.239336 40 H 4.580730 8.523520 2.163012 9.986182 5.828798 41 H 5.642714 9.388621 2.141469 9.781376 5.301374 42 H 1.081183 6.860292 4.882270 8.271638 3.152297 43 H 7.556092 1.079913 9.796084 2.941719 8.487510 44 H 3.135697 8.551170 5.751580 8.773849 1.080495 45 H 9.161693 2.727303 11.317062 2.161939 9.694116 46 H 7.452106 4.030747 8.802834 2.146602 7.216423 47 H 10.967276 5.068588 13.169403 3.406316 11.137821 48 H 9.607190 5.890281 11.100385 3.406659 9.083305 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805644 6.152139 8.075716 7.531145 8.391603 33 H 5.790975 4.968505 6.890007 6.212694 7.070256 34 H 7.000857 6.436867 8.233003 7.758039 8.565569 35 H 6.182785 4.661276 7.123084 5.844555 6.977068 36 H 7.650675 6.348501 8.708109 7.583909 8.677958 37 H 6.461642 5.534659 7.555192 6.775350 7.690791 38 H 6.961053 5.265405 7.823491 6.355139 7.558980 39 H 8.745033 6.945284 9.631405 8.024839 9.310719 40 H 11.157116 10.229988 12.392804 11.561925 12.577254 41 H 11.162609 9.422458 12.094648 10.502268 11.793796 42 H 9.285878 8.598170 10.441503 9.833444 10.689201 43 H 2.916431 4.304151 4.247115 5.302382 5.277114 44 H 9.946137 8.446730 10.719029 9.338819 10.440330 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395788 3.329845 0.000000 34 H 9.944203 2.562702 1.782589 0.000000 35 H 8.225655 3.061660 4.268071 4.699098 0.000000 36 H 9.962462 2.502751 4.747440 4.522413 1.777525 37 H 9.003397 2.488262 4.908820 4.831630 1.774765 38 H 8.739330 4.038688 2.567068 3.506804 3.449903 39 H 10.467702 4.299865 4.513671 4.670843 3.444438 40 H 13.942295 4.520554 6.127527 4.696461 6.455547 41 H 12.944054 5.784571 6.577343 6.217752 5.485601 42 H 11.998099 4.678502 3.636794 2.534850 6.707005 43 H 6.619225 5.166827 4.631552 5.204879 5.931999 44 H 11.470906 6.865008 4.778156 5.186414 7.124649 45 H 4.587410 6.826089 5.996150 7.005273 6.638253 46 H 4.600929 5.591827 4.464428 5.936715 3.820822 47 H 2.674192 8.951258 7.785050 9.073312 8.137832 48 H 2.673171 8.067467 6.698061 8.297802 6.072982 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800759 0.000000 39 H 3.093375 4.631356 2.391059 0.000000 40 H 4.977882 6.202302 5.988735 4.955757 0.000000 41 H 4.459619 6.229428 4.725963 2.502005 4.297544 42 H 6.205822 6.991660 4.582247 5.346699 4.211633 43 H 6.842894 5.655455 6.600206 8.272011 9.364262 44 H 7.148113 8.296824 3.768507 4.600388 6.604075 45 H 7.950589 6.661339 7.481494 9.248911 11.196138 46 H 5.532128 4.945141 4.343746 5.923241 9.467845 47 H 9.688501 8.460768 8.857911 10.691073 13.300749 48 H 7.839240 7.199055 6.447349 8.003398 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128423 0.000000 43 H 10.430954 7.511385 0.000000 44 H 5.504406 4.168697 9.340400 0.000000 45 H 11.600740 9.309123 2.267583 10.392424 0.000000 46 H 8.400489 8.019909 4.773714 7.653152 4.295278 47 H 13.147823 11.269380 4.703296 11.666469 2.461429 48 H 10.446683 10.252917 6.322230 9.328071 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556516992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3356 1629. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2630 2173. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000677 -0.000003199 -0.000001938 2 9 0.000000427 -0.000002407 -0.000000220 3 9 -0.000000277 0.000001275 0.000000502 4 8 -0.000000369 0.000001414 0.000000671 5 7 0.000000011 -0.000001143 0.000002923 6 7 0.000000272 -0.000000249 -0.000001482 7 7 -0.000000239 0.000000136 0.000004012 8 7 -0.000000126 -0.000001124 0.000005217 9 7 -0.000000380 0.000002776 -0.000000992 10 6 0.000000035 -0.000000009 0.000000308 11 6 0.000000153 -0.000000436 -0.000001567 12 6 0.000000165 -0.000001318 0.000001425 13 6 -0.000000136 0.000000365 0.000000351 14 6 -0.000000030 0.000001015 -0.000002773 15 6 0.000000195 -0.000001050 -0.000001665 16 6 0.000000220 -0.000000887 0.000000126 17 6 -0.000000421 0.000001957 0.000000604 18 6 0.000000401 -0.000001125 -0.000001639 19 6 0.000000082 -0.000000607 0.000000097 20 6 -0.000000473 0.000002262 0.000000684 21 6 0.000000263 -0.000002065 0.000003837 22 6 0.000000684 -0.000002701 -0.000001991 23 6 -0.000000196 0.000000971 0.000000489 24 6 0.000000063 -0.000000318 -0.000001548 25 6 -0.000000389 0.000000064 0.000005267 26 6 0.000000266 -0.000001148 -0.000001943 27 6 -0.000000201 0.000001309 -0.000000880 28 6 0.000000235 -0.000000348 -0.000001793 29 6 -0.000000359 0.000002128 -0.000000816 30 6 -0.000000111 0.000001285 -0.000001215 31 6 -0.000000466 0.000002052 -0.000001030 32 1 0.000000412 -0.000001440 -0.000001990 33 1 0.000000145 -0.000001418 0.000001597 34 1 0.000000423 -0.000002615 0.000000987 35 1 -0.000000221 0.000002018 -0.000002413 36 1 -0.000000105 0.000001472 -0.000002715 37 1 0.000000140 0.000000666 -0.000004032 38 1 -0.000000372 0.000001555 0.000001865 39 1 -0.000000585 0.000002893 0.000000771 40 1 0.000000321 -0.000001603 -0.000000026 41 1 -0.000000721 0.000003480 0.000000913 42 1 0.000000345 -0.000003154 0.000003410 43 1 0.000000835 -0.000003719 -0.000002024 44 1 -0.000000575 0.000001031 0.000006169 45 1 0.000000598 -0.000002402 -0.000002344 46 1 -0.000000320 0.000001969 -0.000000685 47 1 0.000000309 -0.000000997 -0.000002086 48 1 -0.000000606 0.000003388 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000035 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= -8.19D-11 DEPred=-3.01D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00068 0.00271 0.00373 0.00480 0.00577 Eigenvalues --- 0.00940 0.00986 0.01318 0.01504 0.01511 Eigenvalues --- 0.01635 0.01844 0.01947 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02185 0.02190 0.02199 Eigenvalues --- 0.02204 0.02213 0.02217 0.02239 0.02272 Eigenvalues --- 0.02276 0.02285 0.02298 0.02323 0.02491 Eigenvalues --- 0.02513 0.02748 0.02838 0.02938 0.04080 Eigenvalues --- 0.04885 0.05208 0.05372 0.05638 0.05709 Eigenvalues --- 0.05744 0.05852 0.06718 0.07085 0.07151 Eigenvalues --- 0.07861 0.08402 0.08796 0.09240 0.12417 Eigenvalues --- 0.13952 0.14917 0.15212 0.15971 0.15996 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16018 Eigenvalues --- 0.16030 0.16050 0.16102 0.16281 0.17285 Eigenvalues --- 0.17653 0.19918 0.20524 0.21206 0.22033 Eigenvalues --- 0.22453 0.22768 0.23116 0.23767 0.24085 Eigenvalues --- 0.24270 0.24635 0.24918 0.25000 0.25191 Eigenvalues --- 0.25486 0.25977 0.26378 0.26946 0.27923 Eigenvalues --- 0.28397 0.29238 0.30020 0.31252 0.31722 Eigenvalues --- 0.32506 0.33888 0.34133 0.34228 0.34558 Eigenvalues --- 0.34575 0.34645 0.34954 0.35088 0.35121 Eigenvalues --- 0.35459 0.35486 0.35515 0.35615 0.35688 Eigenvalues --- 0.35707 0.35773 0.35938 0.36212 0.36534 Eigenvalues --- 0.37332 0.40037 0.40668 0.42176 0.42522 Eigenvalues --- 0.43015 0.43547 0.44450 0.45997 0.46166 Eigenvalues --- 0.46493 0.46853 0.47345 0.47578 0.47676 Eigenvalues --- 0.48122 0.49198 0.49730 0.50282 0.52437 Eigenvalues --- 0.52926 0.53322 0.55310 0.56563 0.60598 Eigenvalues --- 0.63573 0.66060 1.30289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.99017850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68145 0.31855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 -0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00342 -0.00000 0.00000 -0.00000 0.00000 2.00342 A46 2.07627 -0.00000 0.00000 -0.00000 0.00000 2.07627 A47 2.20346 0.00000 -0.00000 0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 0.00000 -0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 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0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 -0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 -0.00000 0.00000 0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 -0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 -0.00000 -0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 -0.00000 0.00000 -0.00000 3.14160 D1 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D4 3.12655 -0.00000 -0.00000 -0.00000 -0.00000 3.12655 D5 -2.89926 -0.00000 -0.00000 0.00000 0.00000 -2.89926 D6 -0.82039 0.00000 -0.00000 0.00000 0.00000 -0.82039 D7 1.30179 0.00000 -0.00000 0.00000 0.00000 1.30180 D8 3.02893 0.00000 0.00000 -0.00000 0.00000 3.02893 D9 0.01409 -0.00000 -0.00000 -0.00000 -0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 -0.00000 0.00000 -1.02003 D11 1.05718 -0.00000 0.00000 -0.00000 0.00000 1.05718 D12 3.12665 0.00000 0.00000 -0.00000 0.00000 3.12665 D13 1.96619 0.00000 0.00000 -0.00000 0.00000 1.96619 D14 -2.23979 -0.00000 0.00000 -0.00000 0.00000 -2.23979 D15 -0.17032 0.00000 0.00000 -0.00000 0.00000 -0.17032 D16 -0.01991 -0.00000 0.00000 -0.00000 0.00000 -0.01991 D17 3.12876 -0.00000 -0.00000 -0.00000 -0.00000 3.12876 D18 -3.01902 -0.00000 -0.00000 0.00000 -0.00000 -3.01902 D19 0.12965 -0.00000 -0.00000 0.00000 -0.00000 0.12965 D20 -0.00438 0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 0.00000 -0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D23 -3.13485 -0.00000 0.00000 -0.00000 0.00000 -3.13485 D24 -0.00410 0.00000 0.00000 0.00000 0.00000 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-2.94473 D43 1.25803 0.00000 -0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 -0.00000 -0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 -0.00000 -0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 0.00000 -0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 -0.00000 -0.00000 -0.00000 -0.00000 1.25955 D48 -3.04226 0.00000 0.00000 -0.00000 -0.00000 -3.04226 D49 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D50 1.18266 0.00000 0.00000 -0.00000 -0.00000 1.18266 D51 -1.95756 0.00000 0.00000 -0.00000 -0.00000 -1.95756 D52 -0.93614 -0.00000 0.00000 -0.00000 -0.00000 -0.93614 D53 2.20683 -0.00000 0.00000 -0.00000 -0.00000 2.20683 D54 1.10636 0.00000 -0.00000 -0.00000 -0.00000 1.10636 D55 -0.99473 0.00000 -0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08718 0.00000 -0.00000 -0.00000 -0.00000 -3.08718 D57 -1.06254 -0.00000 -0.00000 -0.00000 -0.00000 -1.06254 D58 3.11956 -0.00000 -0.00000 -0.00000 -0.00000 3.11956 D59 1.02711 -0.00000 -0.00000 -0.00000 -0.00000 1.02711 D60 -3.12854 0.00000 -0.00000 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-0.00000 -0.00395 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12656 0.00000 0.00000 0.00000 0.00000 -3.12656 D87 3.13886 0.00000 -0.00000 0.00000 0.00000 3.13886 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95675 0.00000 0.00001 0.00000 0.00001 -2.95674 D90 0.18493 0.00000 0.00001 0.00000 0.00001 0.18494 D91 0.19308 0.00000 0.00001 0.00000 0.00001 0.19309 D92 -2.94843 0.00000 0.00001 -0.00000 0.00001 -2.94842 D93 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 -0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 0.00000 3.13854 D97 3.14006 0.00000 -0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 -0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 -0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 -0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 -0.00000 0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 -0.00000 0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 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=-4.333369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551668 2.612934 2 9 0 -3.555102 -0.922805 1.741022 3 9 0 -6.939257 -0.986336 -1.489691 4 8 0 -0.783661 0.305895 -1.222784 5 7 0 -2.202657 2.004552 0.783896 6 7 0 1.568931 -1.037422 0.238782 7 7 0 -1.993805 2.742334 -0.326040 8 7 0 -3.828342 3.466533 0.764716 9 7 0 8.696014 0.782071 -1.730437 10 6 0 -1.506523 -0.179909 -0.117326 11 6 0 -0.867714 -1.538438 0.290339 12 6 0 -1.386791 0.833840 1.046044 13 6 0 -2.976340 -0.397635 -0.489752 14 6 0 -0.783187 -2.491325 -0.904680 15 6 0 0.498402 -1.350274 0.899349 16 6 0 -3.934560 -0.763539 0.453686 17 6 0 -3.420674 -0.238468 -1.802997 18 6 0 2.668655 -0.933056 1.066938 19 6 0 -5.270123 -0.967431 0.153965 20 6 0 -4.752581 -0.434094 -2.157531 21 6 0 -3.305240 2.438817 1.412659 22 6 0 2.415550 -1.174337 2.389863 23 6 0 -5.652260 -0.795295 -1.167870 24 6 0 3.973394 -0.574190 0.479871 25 6 0 -2.992456 3.607960 -0.292961 26 6 0 5.157643 -0.666644 1.223332 27 6 0 4.033523 -0.131413 -0.847781 28 6 0 6.374787 -0.316675 0.660811 29 6 0 5.246256 0.219561 -1.421615 30 6 0 6.420268 0.128634 -0.665912 31 6 0 7.680867 0.490580 -1.255540 32 1 0 -1.519943 -1.970051 1.056753 33 1 0 -0.342296 1.143729 1.130158 34 1 0 -1.717407 0.407338 1.992957 35 1 0 -0.124242 -2.073191 -1.666323 36 1 0 -1.773024 -2.650712 -1.338327 37 1 0 -0.383659 -3.455796 -0.584244 38 1 0 -1.025751 1.241042 -1.342342 39 1 0 -2.695438 0.037636 -2.559355 40 1 0 -5.980281 -1.247151 0.921831 41 1 0 -5.094468 -0.311543 -3.178029 42 1 0 -3.673158 1.985845 2.322830 43 1 0 3.094752 -1.143908 3.228892 44 1 0 -3.114145 4.364727 -1.054514 45 1 0 5.135025 -1.025802 2.246403 46 1 0 3.116506 -0.064179 -1.421058 47 1 0 7.289136 -0.391405 1.238444 48 1 0 5.289838 0.564414 -2.448589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739887 4.679108 0.000000 4 O 4.531814 4.239662 6.295431 0.000000 5 N 4.975185 3.363721 6.045658 2.987599 0.000000 6 N 2.561260 5.340934 8.682136 3.078208 4.876026 7 N 5.885891 4.488167 6.301949 2.864408 1.349036 8 N 7.044493 4.504901 5.881173 4.817663 2.186460 9 N 9.345424 12.847081 15.736802 9.505194 11.251550 10 C 3.802658 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351138 2.387084 3.818173 12 C 3.569625 2.875825 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826883 14 C 3.953374 4.140472 6.364309 2.815249 5.007903 15 C 1.744671 4.161976 7.820405 2.981616 4.308585 16 C 5.224513 1.351514 3.585325 3.725909 3.281897 17 C 6.219249 3.611988 3.610803 2.754417 3.634104 18 C 2.535090 6.260164 9.942393 4.323924 5.695554 19 C 6.535728 2.337101 2.342641 4.862627 4.317272 20 C 7.373148 4.107494 2.352134 4.144111 4.593592 21 C 5.819583 3.386850 5.775931 4.225314 1.341499 22 C 1.715362 6.011069 10.129101 5.047500 5.832007 23 C 7.479771 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641354 11.096620 5.128660 6.699698 25 C 7.008955 4.998149 6.173893 4.080071 2.086701 26 C 4.698798 8.731870 12.401520 6.498339 7.842348 27 C 4.972762 8.057011 11.024738 4.851508 6.790777 28 C 6.074041 10.006845 13.503217 7.428251 8.886833 29 C 6.290232 9.421846 12.245226 6.033812 7.970996 30 C 6.756129 10.315370 13.431257 7.227595 8.942922 31 C 8.189865 11.714267 14.696399 8.466607 10.204679 32 H 2.789595 2.388896 6.068034 3.304289 4.042031 33 H 3.266886 3.868571 7.410849 2.536357 2.078908 34 H 3.216435 2.282515 6.429531 3.350099 2.061162 35 H 4.400098 4.970331 6.903396 2.508308 5.191470 36 H 4.818930 3.955232 5.429827 3.119890 5.134189 37 H 3.892180 4.677709 7.063564 3.836412 5.915738 38 H 5.159664 4.537289 6.320798 0.973346 2.547341 39 H 6.418625 4.489401 4.494742 2.348036 3.910105 40 H 6.953084 2.580265 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773601 5.424363 42 H 5.676767 2.968617 5.834088 4.872659 2.128624 43 H 2.451552 6.817859 11.089237 6.079592 6.629733 44 H 7.964970 5.997288 6.592021 4.683331 3.127458 45 H 4.424565 8.705420 12.639155 6.988528 8.072395 46 H 4.904318 7.432788 10.098190 3.922699 6.118412 47 H 6.775133 10.868876 14.499787 8.468408 9.800070 48 H 7.116332 9.899375 12.364266 6.201357 8.286160 6 7 8 9 10 6 N 0.000000 7 N 5.224812 0.000000 8 N 7.049310 2.253827 0.000000 9 N 7.614703 10.958431 13.049583 0.000000 10 C 3.212563 2.969934 4.411958 10.373972 0.000000 11 C 2.488154 4.469117 5.834388 10.046551 1.555593 12 C 3.590206 2.427639 3.601582 10.458226 1.547724 13 C 4.647534 3.294174 4.151072 11.797239 1.531818 14 C 2.992290 5.402926 6.896081 10.062417 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514490 4.082357 4.242821 12.910875 2.561648 17 C 5.450077 3.619742 4.526188 12.159806 2.551252 18 C 1.380626 6.098149 7.852305 6.862654 4.404751 19 C 6.839938 4.972627 4.702318 14.200871 3.854669 20 C 6.787328 4.588561 4.960709 13.510225 3.842387 21 C 6.100800 2.198877 1.322750 12.516148 3.526182 22 C 2.315741 6.492985 7.947639 7.761999 4.759994 23 C 7.360903 5.158274 5.022425 14.445676 4.320819 24 C 2.460518 6.874321 8.790658 5.387768 5.526445 25 C 6.532118 1.322008 1.355502 12.110835 4.072689 26 C 3.739742 8.072478 9.901586 4.831521 6.815086 27 C 2.841775 6.697710 8.795128 4.832428 5.588204 28 C 4.877893 8.964639 10.882431 3.509046 7.920812 29 C 4.226068 7.744879 9.882874 3.508934 6.889178 30 C 5.070861 8.817231 10.873006 2.596000 7.951740 31 C 6.474840 9.976656 12.058177 1.158023 9.281877 32 H 3.328665 4.933886 5.913581 10.941132 2.140853 33 H 3.033934 2.720943 4.204935 9.487089 2.159551 34 H 3.995557 3.302476 3.914498 11.065416 2.200596 35 H 2.751196 5.336750 7.093578 9.271114 2.809735 36 H 4.032201 5.491668 6.787328 11.024451 2.768888 37 H 3.215356 6.409061 7.848833 10.085323 3.494321 38 H 3.797858 2.055207 4.152953 9.740328 1.936726 39 H 5.212501 3.577063 4.908183 11.445806 2.724766 40 H 7.582950 5.776258 5.184047 15.051442 4.715226 41 H 7.523456 5.203280 5.605549 13.909311 4.717900 42 H 6.400226 3.226300 2.155050 13.071896 3.916524 43 H 3.358605 7.323512 8.675112 7.725185 5.770460 44 H 7.265468 2.101903 2.150913 12.360104 4.910854 45 H 4.092396 8.463837 10.135010 5.635983 7.100206 46 H 2.469263 5.932188 8.091628 5.651793 4.804738 47 H 5.842723 9.921740 11.777369 3.488639 8.902049 48 H 4.861378 7.893036 10.094000 3.487858 7.223526 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888914 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842077 4.493776 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423687 5.880130 4.269742 2.216338 19 C 4.441380 4.372717 2.449588 4.855469 5.829070 20 C 4.722693 4.816543 2.436770 4.643051 6.144650 21 C 4.797884 2.528004 3.431152 6.003092 5.393366 22 C 3.914127 4.505155 6.161812 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162718 6.512453 24 C 4.939840 5.570878 7.019269 5.312009 3.585224 25 C 5.598230 3.473735 4.010459 6.515854 6.179950 26 C 6.159174 6.716584 8.316772 6.568969 4.720259 27 C 5.224668 5.822206 7.024047 5.364058 4.127368 28 C 7.354167 7.855838 9.421992 7.643066 5.971359 29 C 6.588018 7.103801 8.298216 6.631011 5.513019 30 C 7.537123 8.023607 9.412982 7.668830 6.301246 31 C 8.921037 9.361493 10.721540 8.980817 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641988 34 H 2.721567 1.089888 2.897712 4.203726 3.032324 35 H 2.160379 4.171545 3.510878 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722554 38 H 3.227403 2.449602 2.686442 3.765760 3.750085 39 H 3.734346 3.917321 2.133454 3.576353 4.908110 40 H 5.159648 5.044413 3.426063 5.647469 6.479543 41 H 5.603597 5.735989 3.423553 5.339168 6.998870 42 H 4.941873 2.860904 3.751954 6.230073 5.527920 43 H 4.948928 5.362886 7.158449 5.825836 3.494337 44 H 6.457743 4.456822 4.797712 7.243015 7.037707 45 H 6.334182 6.887178 8.583436 6.863113 4.839226 46 H 4.579992 5.212745 6.172624 4.622260 3.727304 47 H 8.291489 8.764129 10.409933 8.611913 6.866475 48 H 7.059685 7.540718 8.549402 6.971573 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767489 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401581 4.185883 6.868513 4.128874 4.805691 22 C 6.651423 7.246891 1.368359 8.006973 8.521082 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745736 1.475051 9.257616 9.116915 25 C 4.533766 4.154345 7.383653 5.130469 4.786738 26 C 9.125234 9.106565 2.508086 10.486769 10.473626 27 C 8.098379 7.515913 2.484279 9.394693 8.888345 28 C 10.321106 10.100867 3.778926 11.674087 11.479336 29 C 9.421816 8.687400 3.763702 10.699796 10.047167 30 C 10.453321 9.913216 4.266679 11.770251 11.286015 31 C 11.807303 11.138915 5.704639 13.108801 12.500370 32 H 2.765816 3.845689 4.315069 3.985490 4.810482 33 H 4.123062 4.471048 3.658259 5.449168 5.722677 34 H 2.942120 4.210397 4.678858 4.230091 5.210262 35 H 4.552817 3.775096 4.070737 5.569223 4.934515 36 H 3.383042 2.957971 5.335182 4.158133 3.802926 37 H 4.575418 4.589120 4.290366 5.533033 5.540162 38 H 3.962982 2.852509 4.917313 5.013082 4.166518 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334838 4.694014 7.093366 3.997014 5.205276 43 H 7.566880 8.281938 2.213608 8.913891 9.544528 44 H 5.408036 4.673712 8.124521 5.877123 5.189393 45 H 9.248783 9.498290 2.735456 10.613615 10.840180 46 H 7.329481 6.550646 2.673134 8.580915 7.912127 47 H 11.257250 11.134351 4.655281 12.619148 12.511491 48 H 9.760951 8.771227 4.633783 10.983288 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836465 0.000000 23 C 4.756797 8.825570 0.000000 24 C 7.932643 2.536754 9.768170 0.000000 25 C 2.091380 7.701587 5.218111 8.161539 0.000000 26 C 9.016658 3.022850 11.071965 1.401331 9.327138 27 C 8.097723 3.766678 9.713783 1.400830 7.978416 28 C 10.092618 4.404630 12.174688 2.421930 10.200867 29 C 9.278270 4.948051 10.948606 2.421955 8.979504 30 C 10.209942 5.203197 12.118232 2.791769 10.042120 31 C 11.472117 6.616984 13.395277 4.229745 11.160845 32 H 4.769913 4.230655 4.837876 5.697189 5.924882 33 H 3.245935 3.816543 6.102169 4.690341 3.888579 34 H 2.642890 4.443036 5.188470 5.969761 4.134629 35 H 6.321162 4.869407 5.695652 4.862486 6.510626 36 H 5.984891 5.798555 4.303498 6.374881 6.461485 37 H 6.875298 4.678240 5.931024 5.331031 7.535736 38 H 3.771044 5.621918 5.057836 5.622008 3.251374 39 H 4.681285 7.217052 3.372359 7.354219 4.239337 40 H 4.580732 8.523520 2.163012 9.986183 5.828800 41 H 5.642716 9.388621 2.141469 9.781377 5.301375 42 H 1.081183 6.860292 4.882272 8.271640 3.152297 43 H 7.556092 1.079913 9.796084 2.941719 8.487509 44 H 3.135697 8.551169 5.751583 8.773850 1.080495 45 H 9.161703 2.727304 11.317063 2.161939 9.694126 46 H 7.452098 4.030745 8.802834 2.146602 7.216414 47 H 10.967284 5.068589 13.169404 3.406316 11.137830 48 H 9.607185 5.890280 11.100386 3.406658 9.083298 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805643 6.152139 8.075716 7.531146 8.391603 33 H 5.790981 4.968503 6.890013 6.212693 7.070259 34 H 7.000863 6.436866 8.233008 7.758039 8.565572 35 H 6.182782 4.661279 7.123081 5.844557 6.977067 36 H 7.650672 6.348503 8.708107 7.583911 8.677958 37 H 6.461635 5.534661 7.555186 6.775351 7.690788 38 H 6.961056 5.265403 7.823494 6.355138 7.558981 39 H 8.745034 6.945285 9.631407 8.024840 9.310720 40 H 11.157116 10.229988 12.392806 11.561925 12.577254 41 H 11.162610 9.422459 12.094649 10.502268 11.793797 42 H 9.285884 8.598167 10.441509 9.833442 10.689203 43 H 2.916432 4.304149 4.247115 5.302380 5.277113 44 H 9.946143 8.446725 10.719035 9.338815 10.440332 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395791 3.329845 0.000000 34 H 9.944206 2.562703 1.782589 0.000000 35 H 8.225655 3.061660 4.268071 4.699098 0.000000 36 H 9.962461 2.502751 4.747441 4.522413 1.777525 37 H 9.003394 2.488262 4.908820 4.831630 1.774765 38 H 8.739332 4.038688 2.567068 3.506804 3.449902 39 H 10.467703 4.299865 4.513671 4.670843 3.444437 40 H 13.942296 4.520554 6.127526 4.696460 6.455546 41 H 12.944055 5.784571 6.577343 6.217751 5.485600 42 H 11.998101 4.678504 3.636793 2.534850 6.707005 43 H 6.619224 5.166828 4.631551 5.204880 5.932000 44 H 11.470908 6.865009 4.778155 5.186414 7.124648 45 H 4.587410 6.826088 5.996159 7.005281 6.638249 46 H 4.600929 5.591829 4.464421 5.936712 3.820828 47 H 2.674192 8.951257 7.785058 9.073318 8.137829 48 H 2.673171 8.067468 6.698058 8.297800 6.072986 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962851 4.800759 0.000000 39 H 3.093376 4.631356 2.391059 0.000000 40 H 4.977882 6.202303 5.988736 4.955757 0.000000 41 H 4.459619 6.229428 4.725964 2.502005 4.297544 42 H 6.205824 6.991663 4.582247 5.346699 4.211636 43 H 6.842894 5.655455 6.600205 8.272010 9.364262 44 H 7.148115 8.296824 3.768507 4.600389 6.604078 45 H 7.950583 6.661329 7.481499 9.248912 11.196139 46 H 5.532134 4.945147 4.343741 5.923240 9.467845 47 H 9.688497 8.460760 8.857916 10.691075 13.300751 48 H 7.839244 7.199058 6.447346 8.003399 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128424 0.000000 43 H 10.430954 7.511385 0.000000 44 H 5.504407 4.168697 9.340398 0.000000 45 H 11.600740 9.309132 2.267586 10.392433 0.000000 46 H 8.400490 8.019902 4.773712 7.653141 4.295278 47 H 13.147824 11.269388 4.703297 11.666478 2.461430 48 H 10.446684 10.252912 6.322228 9.328063 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554985814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2420 926. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003153 -0.000001941 2 9 0.000000450 -0.000002414 -0.000000234 3 9 -0.000000266 0.000001284 0.000000510 4 8 -0.000000340 0.000001406 0.000000651 5 7 0.000000058 -0.000001115 0.000002926 6 7 0.000000337 -0.000000161 -0.000001482 7 7 -0.000000278 0.000000143 0.000004098 8 7 -0.000000196 -0.000001161 0.000005148 9 7 -0.000000396 0.000002776 -0.000000987 10 6 0.000000025 0.000000006 0.000000320 11 6 0.000000174 -0.000000429 -0.000001575 12 6 0.000000128 -0.000001308 0.000001447 13 6 -0.000000097 0.000000341 0.000000328 14 6 -0.000000028 0.000001008 -0.000002775 15 6 0.000000151 -0.000001127 -0.000001613 16 6 0.000000156 -0.000000887 0.000000155 17 6 -0.000000413 0.000001945 0.000000590 18 6 0.000000432 -0.000001082 -0.000001662 19 6 0.000000107 -0.000000601 0.000000100 20 6 -0.000000513 0.000002253 0.000000690 21 6 0.000000305 -0.000002121 0.000003855 22 6 0.000000700 -0.000002755 -0.000002054 23 6 -0.000000192 0.000000969 0.000000477 24 6 0.000000028 -0.000000311 -0.000001551 25 6 -0.000000341 0.000000114 0.000005235 26 6 0.000000188 -0.000001102 -0.000001964 27 6 -0.000000193 0.000001234 -0.000000822 28 6 0.000000213 -0.000000326 -0.000001671 29 6 -0.000000446 0.000002074 -0.000000886 30 6 -0.000000129 0.000001286 -0.000001223 31 6 -0.000000361 0.000002079 -0.000001068 32 1 0.000000404 -0.000001437 -0.000001968 33 1 0.000000162 -0.000001442 0.000001590 34 1 0.000000437 -0.000002607 0.000000984 35 1 -0.000000219 0.000002015 -0.000002412 36 1 -0.000000113 0.000001479 -0.000002720 37 1 0.000000131 0.000000663 -0.000004030 38 1 -0.000000387 0.000001554 0.000001866 39 1 -0.000000581 0.000002905 0.000000770 40 1 0.000000318 -0.000001602 -0.000000030 41 1 -0.000000714 0.000003484 0.000000911 42 1 0.000000342 -0.000003153 0.000003418 43 1 0.000000827 -0.000003741 -0.000002011 44 1 -0.000000582 0.000001044 0.000006164 45 1 0.000000612 -0.000002356 -0.000002327 46 1 -0.000000291 0.000001930 -0.000000712 47 1 0.000000323 -0.000000951 -0.000002064 48 1 -0.000000588 0.000003351 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000050 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= 1.02D-10 DEPred=-4.33D-12 R=-2.35D+01 Trust test=-2.35D+01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00036 0.00283 0.00424 0.00505 0.00581 Eigenvalues --- 0.00936 0.00987 0.01362 0.01510 0.01533 Eigenvalues --- 0.01634 0.01845 0.01956 0.02094 0.02113 Eigenvalues --- 0.02148 0.02155 0.02186 0.02193 0.02200 Eigenvalues --- 0.02203 0.02213 0.02217 0.02240 0.02272 Eigenvalues --- 0.02277 0.02284 0.02303 0.02326 0.02499 Eigenvalues --- 0.02528 0.02767 0.02852 0.02940 0.04073 Eigenvalues --- 0.04886 0.05245 0.05374 0.05640 0.05710 Eigenvalues --- 0.05751 0.05844 0.06729 0.07170 0.07302 Eigenvalues --- 0.07906 0.08465 0.08880 0.09244 0.12488 Eigenvalues --- 0.14103 0.15089 0.15463 0.15975 0.15996 Eigenvalues --- 0.16000 0.16003 0.16007 0.16009 0.16024 Eigenvalues --- 0.16032 0.16050 0.16103 0.16296 0.17321 Eigenvalues --- 0.17739 0.20223 0.20520 0.21227 0.22032 Eigenvalues --- 0.22450 0.22763 0.23151 0.23812 0.24107 Eigenvalues --- 0.24285 0.24676 0.24920 0.25001 0.25212 Eigenvalues --- 0.25508 0.25983 0.26367 0.26988 0.27985 Eigenvalues --- 0.28639 0.29209 0.30037 0.31355 0.31754 Eigenvalues --- 0.32629 0.33878 0.34155 0.34319 0.34565 Eigenvalues --- 0.34576 0.34667 0.34948 0.35185 0.35218 Eigenvalues --- 0.35470 0.35486 0.35558 0.35617 0.35688 Eigenvalues --- 0.35713 0.35774 0.35947 0.36219 0.36591 Eigenvalues --- 0.37429 0.40098 0.41083 0.42197 0.42542 Eigenvalues --- 0.43038 0.43558 0.44487 0.46018 0.46199 Eigenvalues --- 0.46563 0.46831 0.47360 0.47624 0.47720 Eigenvalues --- 0.48151 0.49453 0.49893 0.50357 0.52369 Eigenvalues --- 0.52930 0.53375 0.55391 0.56536 0.60614 Eigenvalues --- 0.63771 0.66162 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.58894861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37270 0.62730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 -0.00000 0.00000 -0.00000 2.64600 R48 2.04866 0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 -0.00000 0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 -0.00000 0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89562 A36 1.98876 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0.00000 0.00000 1.92512 A55 2.13961 0.00000 -0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 0.00000 -0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 0.00000 2.25214 A60 2.06667 0.00000 -0.00000 0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 0.00000 2.13453 A63 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 -0.00000 0.00000 2.12474 A68 2.15746 -0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A71 2.07702 -0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.198094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551668 2.612934 2 9 0 -3.555102 -0.922808 1.741022 3 9 0 -6.939257 -0.986335 -1.489691 4 8 0 -0.783661 0.305896 -1.222783 5 7 0 -2.202658 2.004551 0.783897 6 7 0 1.568931 -1.037421 0.238782 7 7 0 -1.993804 2.742335 -0.326036 8 7 0 -3.828344 3.466531 0.764715 9 7 0 8.696015 0.782069 -1.730438 10 6 0 -1.506523 -0.179908 -0.117325 11 6 0 -0.867714 -1.538437 0.290339 12 6 0 -1.386792 0.833839 1.046045 13 6 0 -2.976340 -0.397635 -0.489752 14 6 0 -0.783186 -2.491324 -0.904681 15 6 0 0.498402 -1.350274 0.899349 16 6 0 -3.934560 -0.763540 0.453686 17 6 0 -3.420674 -0.238465 -1.802996 18 6 0 2.668656 -0.933056 1.066938 19 6 0 -5.270123 -0.967432 0.153965 20 6 0 -4.752581 -0.434091 -2.157530 21 6 0 -3.305243 2.438814 1.412659 22 6 0 2.415550 -1.174337 2.389862 23 6 0 -5.652260 -0.795294 -1.167870 24 6 0 3.973394 -0.574190 0.479870 25 6 0 -2.992456 3.607960 -0.292959 26 6 0 5.157643 -0.666638 1.223333 27 6 0 4.033524 -0.131419 -0.847783 28 6 0 6.374787 -0.316670 0.660812 29 6 0 5.246257 0.219554 -1.421618 30 6 0 6.420268 0.128633 -0.665913 31 6 0 7.680868 0.490578 -1.255541 32 1 0 -1.519942 -1.970052 1.056752 33 1 0 -0.342297 1.143729 1.130161 34 1 0 -1.717409 0.407337 1.992958 35 1 0 -0.124242 -2.073189 -1.666324 36 1 0 -1.773024 -2.650711 -1.338329 37 1 0 -0.383658 -3.455795 -0.584246 38 1 0 -1.025750 1.241044 -1.342340 39 1 0 -2.695438 0.037640 -2.559354 40 1 0 -5.980281 -1.247153 0.921830 41 1 0 -5.094469 -0.311539 -3.178029 42 1 0 -3.673162 1.985841 2.322828 43 1 0 3.094752 -1.143909 3.228892 44 1 0 -3.114144 4.364728 -1.054512 45 1 0 5.135024 -1.025791 2.246407 46 1 0 3.116507 -0.064190 -1.421062 47 1 0 7.289135 -0.391395 1.238447 48 1 0 5.289839 0.564402 -2.448593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444222 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531813 4.239662 6.295431 0.000000 5 N 4.975185 3.363722 6.045657 2.987599 0.000000 6 N 2.561260 5.340934 8.682136 3.078208 4.876026 7 N 5.885889 4.488169 6.301950 2.864408 1.349036 8 N 7.044493 4.504902 5.881168 4.817661 2.186460 9 N 9.345424 12.847081 15.736802 9.505194 11.251552 10 C 3.802657 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387084 3.818173 12 C 3.569625 2.875826 6.369683 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953374 4.140471 6.364309 2.815249 5.007903 15 C 1.744671 4.161975 7.820405 2.981616 4.308586 16 C 5.224512 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754417 3.634103 18 C 2.535090 6.260164 9.942393 4.323924 5.695555 19 C 6.535728 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593591 21 C 5.819583 3.386851 5.775927 4.225312 1.341499 22 C 1.715362 6.011069 10.129101 5.047500 5.832007 23 C 7.479771 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641354 11.096620 5.128660 6.699699 25 C 7.008954 4.998151 6.173893 4.080070 2.086701 26 C 4.698798 8.731870 12.401520 6.498339 7.842346 27 C 4.972762 8.057012 11.024738 4.851510 6.790782 28 C 6.074041 10.006845 13.503217 7.428250 8.886832 29 C 6.290232 9.421847 12.245226 6.033814 7.971001 30 C 6.756129 10.315371 13.431257 7.227595 8.942923 31 C 8.189865 11.714267 14.696399 8.466607 10.204681 32 H 2.789595 2.388895 6.068034 3.304289 4.042031 33 H 3.266885 3.868571 7.410848 2.536358 2.078908 34 H 3.216435 2.282515 6.429530 3.350099 2.061162 35 H 4.400098 4.970330 6.903397 2.508308 5.191470 36 H 4.818931 3.955231 5.429827 3.119890 5.134189 37 H 3.892181 4.677708 7.063565 3.836411 5.915738 38 H 5.159663 4.537290 6.320798 0.973346 2.547340 39 H 6.418625 4.489401 4.494742 2.348036 3.910103 40 H 6.953084 2.580265 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773601 5.424362 42 H 5.676768 2.968616 5.834081 4.872657 2.128624 43 H 2.451552 6.817859 11.089238 6.079592 6.629732 44 H 7.964969 5.997291 6.592021 4.683330 3.127458 45 H 4.424565 8.705419 12.639155 6.988527 8.072391 46 H 4.904318 7.432790 10.098191 3.922703 6.118419 47 H 6.775133 10.868876 14.499787 8.468407 9.800067 48 H 7.116332 9.899377 12.364266 6.201359 8.286166 6 7 8 9 10 6 N 0.000000 7 N 5.224812 0.000000 8 N 7.049310 2.253827 0.000000 9 N 7.614703 10.958431 13.049586 0.000000 10 C 3.212563 2.969934 4.411957 10.373973 0.000000 11 C 2.488154 4.469118 5.834387 10.046551 1.555593 12 C 3.590207 2.427638 3.601582 10.458228 1.547724 13 C 4.647534 3.294176 4.151070 11.797239 1.531818 14 C 2.992289 5.402926 6.896079 10.062416 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514490 4.082360 4.242820 12.910876 2.561648 17 C 5.450078 3.619743 4.526183 12.159806 2.551252 18 C 1.380626 6.098148 7.852306 6.862654 4.404751 19 C 6.839938 4.972630 4.702316 14.200871 3.854669 20 C 6.787329 4.588562 4.960704 13.510225 3.842387 21 C 6.100801 2.198877 1.322750 12.516152 3.526180 22 C 2.315741 6.492983 7.947640 7.761999 4.759994 23 C 7.360903 5.158276 5.022421 14.445676 4.320819 24 C 2.460518 6.874320 8.790659 5.387768 5.526445 25 C 6.532118 1.322008 1.355502 12.110836 4.072688 26 C 3.739742 8.072474 9.901585 4.831521 6.815085 27 C 2.841774 6.697713 8.795133 4.832428 5.588206 28 C 4.877893 8.964636 10.882430 3.509046 7.920812 29 C 4.226067 7.744883 9.882879 3.508934 6.889180 30 C 5.070861 8.817231 10.873009 2.596000 7.951740 31 C 6.474840 9.976656 12.058179 1.158023 9.281877 32 H 3.328665 4.933887 5.913581 10.941132 2.140853 33 H 3.033935 2.720942 4.204936 9.487091 2.159551 34 H 3.995558 3.302476 3.914499 11.065418 2.200596 35 H 2.751196 5.336750 7.093576 9.271112 2.809735 36 H 4.032201 5.491669 6.787326 11.024450 2.768888 37 H 3.215355 6.409061 7.848832 10.085321 3.494321 38 H 3.797857 2.055207 4.152952 9.740328 1.936726 39 H 5.212502 3.577063 4.908178 11.445806 2.724767 40 H 7.582951 5.776261 5.184046 15.051442 4.715226 41 H 7.523456 5.203281 5.605543 13.909311 4.717900 42 H 6.400227 3.226300 2.155050 13.071900 3.916522 43 H 3.358605 7.323511 8.675113 7.725185 5.770459 44 H 7.265468 2.101903 2.150913 12.360104 4.910853 45 H 4.092397 8.463831 10.135006 5.635983 7.100205 46 H 2.469262 5.932196 8.091636 5.651793 4.804741 47 H 5.842723 9.921735 11.777367 3.488639 8.902048 48 H 4.861377 7.893041 10.094007 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842077 4.493776 17 C 3.548180 3.661086 1.395485 3.583111 4.888553 18 C 3.670899 4.423687 5.880130 4.269742 2.216339 19 C 4.441380 4.372717 2.449588 4.855469 5.829070 20 C 4.722694 4.816542 2.436770 4.643052 6.144650 21 C 4.797883 2.528004 3.431150 6.003090 5.393366 22 C 3.914127 4.505155 6.161812 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162719 6.512453 24 C 4.939840 5.570879 7.019269 5.312009 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179950 26 C 6.159175 6.716583 8.316772 6.568970 4.720259 27 C 5.224667 5.822210 7.024048 5.364055 4.127367 28 C 7.354168 7.855837 9.421991 7.643067 5.971359 29 C 6.588017 7.103805 8.298216 6.631008 5.513018 30 C 7.537123 8.023609 9.412982 7.668829 6.301246 31 C 8.921036 9.361494 10.721540 8.980815 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641988 34 H 2.721568 1.089888 2.897712 4.203726 3.032325 35 H 2.160379 4.171545 3.510878 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722554 38 H 3.227403 2.449602 2.686443 3.765760 3.750085 39 H 3.734347 3.917320 2.133454 3.576354 4.908111 40 H 5.159648 5.044413 3.426063 5.647468 6.479543 41 H 5.603598 5.735988 3.423553 5.339169 6.998870 42 H 4.941872 2.860904 3.751950 6.230071 5.527921 43 H 4.948927 5.362886 7.158449 5.825836 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334183 6.887175 8.583436 6.863116 4.839227 46 H 4.579991 5.212751 6.172626 4.622255 3.727304 47 H 8.291490 8.764127 10.409932 8.611914 6.866476 48 H 7.059684 7.540723 8.549403 6.971568 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767489 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401579 4.185879 6.868515 4.128871 4.805686 22 C 6.651423 7.246891 1.368359 8.006973 8.521082 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910264 7.745736 1.475051 9.257616 9.116916 25 C 4.533768 4.154343 7.383653 5.130470 4.786736 26 C 9.125234 9.106565 2.508086 10.486769 10.473626 27 C 8.098380 7.515913 2.484279 9.394693 8.888346 28 C 10.321106 10.100867 3.778926 11.674087 11.479336 29 C 9.421817 8.687400 3.763702 10.699797 10.047168 30 C 10.453322 9.913217 4.266679 11.770251 11.286015 31 C 11.807304 11.138915 5.704639 13.108801 12.500370 32 H 2.765816 3.845690 4.315069 3.985490 4.810482 33 H 4.123062 4.471048 3.658260 5.449168 5.722677 34 H 2.942120 4.210396 4.678859 4.230090 5.210261 35 H 4.552817 3.775097 4.070737 5.569223 4.934516 36 H 3.383041 2.957972 5.335182 4.158133 3.802927 37 H 4.575417 4.589121 4.290366 5.533032 5.540163 38 H 3.962983 2.852510 4.917313 5.013083 4.166519 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334834 4.694008 7.093368 3.997008 5.205269 43 H 7.566880 8.281938 2.213608 8.913891 9.544528 44 H 5.408038 4.673711 8.124521 5.877125 5.189392 45 H 9.248783 9.498290 2.735456 10.613614 10.840180 46 H 7.329483 6.550648 2.673134 8.580916 7.912128 47 H 11.257250 11.134351 4.655281 12.619148 12.511491 48 H 9.760952 8.771228 4.633783 10.983289 10.096134 21 22 23 24 25 21 C 0.000000 22 C 6.836466 0.000000 23 C 4.756792 8.825571 0.000000 24 C 7.932645 2.536754 9.768170 0.000000 25 C 2.091380 7.701586 5.218110 8.161539 0.000000 26 C 9.016658 3.022850 11.071965 1.401331 9.327135 27 C 8.097728 3.766678 9.713784 1.400830 7.978420 28 C 10.092619 4.404630 12.174688 2.421930 10.200865 29 C 9.278275 4.948052 10.948607 2.421955 8.979508 30 C 10.209945 5.203197 12.118232 2.791769 10.042121 31 C 11.472120 6.616984 13.395277 4.229745 11.160846 32 H 4.769912 4.230655 4.837876 5.697189 5.924882 33 H 3.245936 3.816543 6.102169 4.690343 3.888579 34 H 2.642890 4.443037 5.188469 5.969763 4.134629 35 H 6.321161 4.869407 5.695653 4.862485 6.510625 36 H 5.984889 5.798555 4.303499 6.374881 6.461484 37 H 6.875297 4.678240 5.931025 5.331030 7.535736 38 H 3.771042 5.621916 5.057836 5.622007 3.251373 39 H 4.681280 7.217052 3.372359 7.354220 4.239334 40 H 4.580731 8.523520 2.163012 9.986183 5.828802 41 H 5.642710 9.388621 2.141469 9.781377 5.301373 42 H 1.081183 6.860295 4.882265 8.271643 3.152297 43 H 7.556093 1.079913 9.796084 2.941719 8.487508 44 H 3.135697 8.551168 5.751584 8.773850 1.080495 45 H 9.161700 2.727304 11.317063 2.161939 9.694120 46 H 7.452106 4.030746 8.802835 2.146602 7.216421 47 H 10.967283 5.068588 13.169404 3.406316 11.137826 48 H 9.607192 5.890281 11.100386 3.406658 9.083305 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805643 6.152139 8.075716 7.531145 8.391603 33 H 5.790980 4.968508 6.890012 6.212697 7.070261 34 H 7.000863 6.436870 8.233008 7.758043 8.565574 35 H 6.182783 4.661276 7.123082 5.844554 6.977066 36 H 7.650673 6.348501 8.708107 7.583908 8.677956 37 H 6.461637 5.534656 7.555187 6.775347 7.690787 38 H 6.961054 5.265405 7.823493 6.355140 7.558981 39 H 8.745034 6.945285 9.631407 8.024841 9.310720 40 H 11.157116 10.229989 12.392805 11.561926 12.577255 41 H 11.162610 9.422459 12.094650 10.502269 11.793797 42 H 9.285885 8.598173 10.441510 9.833447 10.689207 43 H 2.916431 4.304150 4.247115 5.302381 5.277113 44 H 9.946139 8.446729 10.719031 9.338819 10.440332 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395794 3.329845 0.000000 34 H 9.944208 2.562703 1.782589 0.000000 35 H 8.225653 3.061660 4.268071 4.699099 0.000000 36 H 9.962460 2.502751 4.747441 4.522413 1.777525 37 H 9.003392 2.488262 4.908820 4.831631 1.774765 38 H 8.739332 4.038688 2.567068 3.506803 3.449901 39 H 10.467703 4.299865 4.513671 4.670842 3.444438 40 H 13.942297 4.520554 6.127526 4.696459 6.455546 41 H 12.944055 5.784572 6.577342 6.217750 5.485601 42 H 11.998106 4.678503 3.636794 2.534850 6.707003 43 H 6.619225 5.166828 4.631551 5.204881 5.932000 44 H 11.470908 6.865009 4.778155 5.186414 7.124647 45 H 4.587410 6.826089 5.996155 7.005279 6.638251 46 H 4.600929 5.591828 4.464430 5.936717 3.820822 47 H 2.674192 8.951258 7.785056 9.073318 8.137830 48 H 2.673171 8.067467 6.698064 8.297805 6.072982 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962851 4.800759 0.000000 39 H 3.093377 4.631358 2.391059 0.000000 40 H 4.977882 6.202302 5.988737 4.955757 0.000000 41 H 4.459621 6.229430 4.725964 2.502005 4.297544 42 H 6.205821 6.991661 4.582245 5.346694 4.211632 43 H 6.842894 5.655455 6.600204 8.272011 9.364263 44 H 7.148114 8.296824 3.768506 4.600387 6.604081 45 H 7.950586 6.661333 7.481496 9.248912 11.196138 46 H 5.532129 4.945139 4.343746 5.923242 9.467846 47 H 9.688499 8.460763 8.857914 10.691075 13.300751 48 H 7.839239 7.199052 6.447349 8.003400 11.901979 41 42 43 44 45 41 H 0.000000 42 H 6.128417 0.000000 43 H 10.430954 7.511388 0.000000 44 H 5.504406 4.168697 9.340397 0.000000 45 H 11.600741 9.309131 2.267585 10.392427 0.000000 46 H 8.400490 8.019910 4.773713 7.653149 4.295278 47 H 13.147824 11.269388 4.703297 11.666473 2.461430 48 H 10.446684 10.252919 6.322229 9.328069 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555404370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2307 2045. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003158 -0.000001905 2 9 0.000000453 -0.000002383 -0.000000208 3 9 -0.000000273 0.000001269 0.000000508 4 8 -0.000000336 0.000001409 0.000000661 5 7 -0.000000031 -0.000001070 0.000002905 6 7 0.000000258 -0.000000204 -0.000001508 7 7 -0.000000372 0.000000032 0.000003979 8 7 -0.000000135 -0.000001113 0.000005297 9 7 -0.000000479 0.000002758 -0.000000939 10 6 0.000000016 0.000000022 0.000000291 11 6 0.000000163 -0.000000439 -0.000001594 12 6 0.000000134 -0.000001322 0.000001438 13 6 -0.000000111 0.000000351 0.000000319 14 6 -0.000000028 0.000001009 -0.000002781 15 6 0.000000253 -0.000001078 -0.000001661 16 6 0.000000180 -0.000000874 0.000000116 17 6 -0.000000406 0.000001922 0.000000605 18 6 0.000000364 -0.000001109 -0.000001697 19 6 0.000000088 -0.000000582 0.000000107 20 6 -0.000000477 0.000002232 0.000000679 21 6 0.000000361 -0.000002100 0.000003945 22 6 0.000000686 -0.000002745 -0.000001968 23 6 -0.000000197 0.000000976 0.000000483 24 6 0.000000134 -0.000000310 -0.000001520 25 6 -0.000000299 0.000000085 0.000005161 26 6 0.000000149 -0.000001232 -0.000001992 27 6 -0.000000245 0.000001344 -0.000000782 28 6 0.000000179 -0.000000498 -0.000001563 29 6 -0.000000571 0.000002210 -0.000000925 30 6 -0.000000200 0.000001273 -0.000001201 31 6 -0.000000075 0.000002161 -0.000001206 32 1 0.000000399 -0.000001442 -0.000001953 33 1 0.000000168 -0.000001438 0.000001591 34 1 0.000000435 -0.000002606 0.000000996 35 1 -0.000000229 0.000002008 -0.000002402 36 1 -0.000000106 0.000001480 -0.000002713 37 1 0.000000130 0.000000669 -0.000004028 38 1 -0.000000392 0.000001538 0.000001861 39 1 -0.000000587 0.000002889 0.000000776 40 1 0.000000315 -0.000001594 -0.000000024 41 1 -0.000000713 0.000003468 0.000000908 42 1 0.000000369 -0.000003114 0.000003403 43 1 0.000000819 -0.000003733 -0.000002013 44 1 -0.000000598 0.000001045 0.000006155 45 1 0.000000631 -0.000002425 -0.000002384 46 1 -0.000000298 0.000002006 -0.000000691 47 1 0.000000374 -0.000001027 -0.000002083 48 1 -0.000000584 0.000003439 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001695 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 0.000000101 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -3.64D-11 DEPred=-5.20D-12 R= 7.00D+00 Trust test= 7.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00088 0.00261 0.00399 0.00471 0.00604 Eigenvalues --- 0.00965 0.01047 0.01309 0.01506 0.01519 Eigenvalues --- 0.01654 0.01848 0.01948 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02185 0.02191 0.02200 Eigenvalues --- 0.02205 0.02213 0.02217 0.02239 0.02273 Eigenvalues --- 0.02275 0.02285 0.02307 0.02336 0.02484 Eigenvalues --- 0.02510 0.02808 0.02868 0.02962 0.04083 Eigenvalues --- 0.04885 0.05202 0.05369 0.05637 0.05704 Eigenvalues --- 0.05740 0.05866 0.06680 0.06985 0.07061 Eigenvalues --- 0.07867 0.08407 0.08779 0.09238 0.12342 Eigenvalues --- 0.13987 0.14913 0.15183 0.15966 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16021 Eigenvalues --- 0.16029 0.16052 0.16103 0.16281 0.17273 Eigenvalues --- 0.17647 0.19982 0.20574 0.21331 0.22026 Eigenvalues --- 0.22460 0.22762 0.23084 0.23776 0.24090 Eigenvalues --- 0.24276 0.24587 0.24925 0.24998 0.25169 Eigenvalues --- 0.25481 0.25971 0.26377 0.26897 0.27919 Eigenvalues --- 0.28413 0.29200 0.29982 0.31263 0.31694 Eigenvalues --- 0.32567 0.33851 0.34126 0.34141 0.34553 Eigenvalues --- 0.34573 0.34599 0.34947 0.35051 0.35128 Eigenvalues --- 0.35467 0.35485 0.35520 0.35607 0.35681 Eigenvalues --- 0.35708 0.35756 0.35941 0.36199 0.36517 Eigenvalues --- 0.37334 0.39912 0.40696 0.42201 0.42502 Eigenvalues --- 0.42984 0.43558 0.44401 0.45993 0.46145 Eigenvalues --- 0.46444 0.46819 0.47338 0.47600 0.47679 Eigenvalues --- 0.48121 0.49189 0.49758 0.50174 0.52313 Eigenvalues --- 0.52923 0.53285 0.55321 0.56541 0.60513 Eigenvalues --- 0.63420 0.66046 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.67298689D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32067 0.67933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 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3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 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=-1.245040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551669 2.612931 2 9 0 -3.555100 -0.922802 1.741024 3 9 0 -6.939260 -0.986334 -1.489683 4 8 0 -0.783663 0.305893 -1.222788 5 7 0 -2.202655 2.004551 0.783894 6 7 0 1.568931 -1.037422 0.238781 7 7 0 -1.993806 2.742332 -0.326043 8 7 0 -3.828339 3.466533 0.764718 9 7 0 8.696015 0.782074 -1.730431 10 6 0 -1.506523 -0.179909 -0.117329 11 6 0 -0.867714 -1.538439 0.290335 12 6 0 -1.386789 0.833840 1.046040 13 6 0 -2.976341 -0.397636 -0.489752 14 6 0 -0.783186 -2.491324 -0.904685 15 6 0 0.498402 -1.350275 0.899346 16 6 0 -3.934559 -0.763536 0.453688 17 6 0 -3.420677 -0.238469 -1.802996 18 6 0 2.668655 -0.933057 1.066938 19 6 0 -5.270124 -0.967428 0.153970 20 6 0 -4.752584 -0.434095 -2.157528 21 6 0 -3.305236 2.438817 1.412660 22 6 0 2.415548 -1.174339 2.389861 23 6 0 -5.652263 -0.795294 -1.167865 24 6 0 3.973393 -0.574191 0.479871 25 6 0 -2.992457 3.607959 -0.292962 26 6 0 5.157642 -0.666642 1.223334 27 6 0 4.033524 -0.131414 -0.847780 28 6 0 6.374787 -0.316673 0.660815 29 6 0 5.246257 0.219561 -1.421613 30 6 0 6.420268 0.128636 -0.665909 31 6 0 7.680868 0.490582 -1.255535 32 1 0 -1.519943 -1.970053 1.056748 33 1 0 -0.342293 1.143729 1.130153 34 1 0 -1.717403 0.407338 1.992954 35 1 0 -0.124241 -2.073189 -1.666327 36 1 0 -1.773023 -2.650712 -1.338333 37 1 0 -0.383657 -3.455796 -0.584249 38 1 0 -1.025752 1.241041 -1.342346 39 1 0 -2.695442 0.037633 -2.559357 40 1 0 -5.980280 -1.247146 0.921838 41 1 0 -5.094474 -0.311546 -3.178026 42 1 0 -3.673151 1.985846 2.322833 43 1 0 3.094750 -1.143910 3.228891 44 1 0 -3.114148 4.364725 -1.054516 45 1 0 5.135023 -1.025800 2.246406 46 1 0 3.116507 -0.064182 -1.421059 47 1 0 7.289135 -0.391401 1.238449 48 1 0 5.289840 0.564413 -2.448588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444219 0.000000 3 F 8.739884 4.679107 0.000000 4 O 4.531815 4.239662 6.295431 0.000000 5 N 4.975183 3.363718 6.045657 2.987599 0.000000 6 N 2.561260 5.340933 8.682137 3.078211 4.876025 7 N 5.885890 4.488163 6.301946 2.864408 1.349036 8 N 7.044490 4.504897 5.881172 4.817663 2.186460 9 N 9.345424 12.847079 15.736806 9.505197 11.251547 10 C 3.802657 2.863919 5.661122 1.407328 2.463467 11 C 2.834566 3.115373 6.351138 2.387083 3.818173 12 C 3.569624 2.875824 6.369683 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140477 6.364312 2.815247 5.007903 15 C 1.744671 4.161974 7.820405 2.981617 4.308584 16 C 5.224509 1.351514 3.585325 3.725909 3.281895 17 C 6.219247 3.611988 3.610803 2.754417 3.634105 18 C 2.535090 6.260161 9.942393 4.323927 5.695552 19 C 6.535724 2.337101 2.342641 4.862626 4.317271 20 C 7.373146 4.107494 2.352134 4.144111 4.593593 21 C 5.819579 3.386847 5.775932 4.225314 1.341499 22 C 1.715363 6.011065 10.129099 5.047502 5.832005 23 C 7.479767 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641351 11.096622 5.128663 6.699695 25 C 7.008954 4.998145 6.173891 4.080071 2.086701 26 C 4.698798 8.731866 12.401520 6.498342 7.842344 27 C 4.972762 8.057010 11.024741 4.851511 6.790776 28 C 6.074040 10.006842 13.503219 7.428254 8.886830 29 C 6.290232 9.421845 12.245230 6.033815 7.970995 30 C 6.756129 10.315368 13.431261 7.227598 8.942919 31 C 8.189865 11.714265 14.696403 8.466610 10.204676 32 H 2.789595 2.388898 6.068032 3.304289 4.042032 33 H 3.266887 3.868570 7.410849 2.536357 2.078908 34 H 3.216430 2.282514 6.429532 3.350099 2.061162 35 H 4.400098 4.970335 6.903401 2.508306 5.191469 36 H 4.818931 3.955238 5.429831 3.119887 5.134190 37 H 3.892181 4.677713 7.063567 3.836410 5.915738 38 H 5.159665 4.537288 6.320798 0.973346 2.547341 39 H 6.418624 4.489401 4.494742 2.348037 3.910106 40 H 6.953080 2.580265 2.608275 5.832339 4.986282 41 H 8.325529 5.190410 2.590189 4.773601 5.424364 42 H 5.676762 2.968614 5.834089 4.872659 2.128624 43 H 2.451552 6.817854 11.089235 6.079594 6.629730 44 H 7.964969 5.997285 6.592017 4.683331 3.127457 45 H 4.424564 8.705415 12.639155 6.988531 8.072391 46 H 4.904318 7.432788 10.098195 3.922703 6.118412 47 H 6.775133 10.868873 14.499788 8.468411 9.800066 48 H 7.116332 9.899375 12.364271 6.201360 8.286159 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049309 2.253827 0.000000 9 N 7.614703 10.958431 13.049581 0.000000 10 C 3.212563 2.969933 4.411958 10.373973 0.000000 11 C 2.488155 4.469117 5.834388 10.046551 1.555593 12 C 3.590204 2.427638 3.601582 10.458222 1.547724 13 C 4.647535 3.294173 4.151072 11.797241 1.531818 14 C 2.992290 5.402924 6.896081 10.062418 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514490 4.082355 4.242819 12.910876 2.561648 17 C 5.450079 3.619742 4.526189 12.159811 2.551252 18 C 1.380626 6.098149 7.852303 6.862654 4.404751 19 C 6.839938 4.972624 4.702316 14.200872 3.854669 20 C 6.787330 4.588560 4.960711 13.510230 3.842387 21 C 6.100798 2.198877 1.322750 12.516144 3.526182 22 C 2.315741 6.492985 7.947636 7.761999 4.759993 23 C 7.360904 5.158272 5.022424 14.445679 4.320819 24 C 2.460518 6.874321 8.790655 5.387769 5.526445 25 C 6.532119 1.322008 1.355502 12.110835 4.072688 26 C 3.739742 8.072477 9.901582 4.831521 6.815085 27 C 2.841775 6.697711 8.795127 4.832428 5.588205 28 C 4.877893 8.964639 10.882427 3.509046 7.920812 29 C 4.226067 7.744881 9.882873 3.508934 6.889179 30 C 5.070861 8.817232 10.873004 2.596000 7.951740 31 C 6.474840 9.976656 12.058175 1.158023 9.281877 32 H 3.328665 4.933886 5.913582 10.941132 2.140853 33 H 3.033932 2.720943 4.204935 9.487084 2.159550 34 H 3.995553 3.302476 3.914498 11.065410 2.200596 35 H 2.751196 5.336749 7.093578 9.271114 2.809735 36 H 4.032201 5.491667 6.787329 11.024451 2.768888 37 H 3.215355 6.409060 7.848833 10.085323 3.494321 38 H 3.797860 2.055207 4.152954 9.740330 1.936726 39 H 5.212503 3.577064 4.908186 11.445812 2.724766 40 H 7.582951 5.776255 5.184044 15.051442 4.715226 41 H 7.523458 5.203280 5.605551 13.909318 4.717900 42 H 6.400223 3.226300 2.155050 13.071890 3.916524 43 H 3.358604 7.323513 8.675108 7.725185 5.770459 44 H 7.265469 2.101903 2.150913 12.360105 4.910853 45 H 4.092396 8.463836 10.135005 5.635983 7.100205 46 H 2.469263 5.932191 8.091629 5.651794 4.804739 47 H 5.842723 9.921740 11.777364 3.488640 8.902048 48 H 4.861378 7.893037 10.094000 3.487858 7.223527 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060332 0.000000 15 C 1.507505 2.888913 3.861470 2.489777 0.000000 16 C 3.167444 3.064903 1.393609 3.842081 4.493776 17 C 3.548179 3.661087 1.395485 3.583110 4.888552 18 C 3.670899 4.423684 5.880130 4.269742 2.216338 19 C 4.441380 4.372716 2.449588 4.855473 5.829069 20 C 4.722693 4.816543 2.436770 4.643052 6.144650 21 C 4.797884 2.528004 3.431153 6.003093 5.393364 22 C 3.914127 4.505153 6.161810 4.777069 2.434756 23 C 5.056730 5.074418 2.789001 5.162721 6.512452 24 C 4.939840 5.570875 7.019269 5.312009 3.585224 25 C 5.598230 3.473735 4.010458 6.515853 6.179950 26 C 6.159174 6.716580 8.316772 6.568970 4.720259 27 C 5.224668 5.822204 7.024048 5.364057 4.127367 28 C 7.354167 7.855834 9.421992 7.643067 5.971359 29 C 6.588018 7.103798 8.298218 6.631010 5.513019 30 C 7.537123 8.023604 9.412983 7.668830 6.301246 31 C 8.921037 9.361489 10.721542 8.980817 7.721405 32 H 1.095026 2.807073 2.642963 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189100 2.641987 34 H 2.721567 1.089888 2.897713 4.203727 3.032321 35 H 2.160379 4.171544 3.510880 1.090479 2.737329 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722554 38 H 3.227403 2.449602 2.686442 3.765758 3.750087 39 H 3.734345 3.917321 2.133454 3.576351 4.908111 40 H 5.159649 5.044412 3.426063 5.647473 6.479542 41 H 5.603596 5.735989 3.423553 5.339168 6.998870 42 H 4.941873 2.860904 3.751955 6.230075 5.527918 43 H 4.948927 5.362883 7.158448 5.825836 3.494337 44 H 6.457742 4.456822 4.797711 7.243014 7.037707 45 H 6.334182 6.887174 8.583436 6.863114 4.839226 46 H 4.579992 5.212744 6.172627 4.622258 3.727304 47 H 8.291489 8.764125 10.409933 8.611914 6.866475 48 H 7.059685 7.540715 8.549405 6.971572 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767491 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401579 4.185885 6.868510 4.128873 4.805693 22 C 6.651420 7.246891 1.368359 8.006970 8.521082 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745738 1.475051 9.257616 9.116918 25 C 4.533764 4.154345 7.383653 5.130466 4.786737 26 C 9.125233 9.106567 2.508086 10.486768 10.473628 27 C 8.098379 7.515917 2.484279 9.394694 8.888349 28 C 10.321105 10.100870 3.778925 11.674087 11.479339 29 C 9.421817 8.687404 3.763701 10.699798 10.047172 30 C 10.453321 9.913220 4.266679 11.770252 11.286019 31 C 11.807304 11.138920 5.704639 13.108802 12.500375 32 H 2.765816 3.845687 4.315069 3.985489 4.810479 33 H 4.123062 4.471049 3.658257 5.449168 5.722677 34 H 2.942120 4.210398 4.678853 4.230091 5.210263 35 H 4.552821 3.775098 4.070738 5.569227 4.934518 36 H 3.383047 2.957970 5.335182 4.158139 3.802927 37 H 4.575421 4.589120 4.290366 5.533036 5.540163 38 H 3.962982 2.852510 4.917315 5.013082 4.166519 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334838 4.694016 7.093361 3.997014 5.205278 43 H 7.566877 8.281938 2.213608 8.913887 9.544527 44 H 5.408033 4.673712 8.124522 5.877119 5.189392 45 H 9.248781 9.498291 2.735456 10.613612 10.840181 46 H 7.329483 6.550651 2.673134 8.580918 7.912132 47 H 11.257249 11.134354 4.655281 12.619147 12.511494 48 H 9.760953 8.771232 4.633783 10.983291 10.096139 21 22 23 24 25 21 C 0.000000 22 C 6.836461 0.000000 23 C 4.756797 8.825569 0.000000 24 C 7.932639 2.536754 9.768171 0.000000 25 C 2.091380 7.701586 5.218109 8.161539 0.000000 26 C 9.016653 3.022850 11.071965 1.401331 9.327137 27 C 8.097720 3.766677 9.713786 1.400830 7.978417 28 C 10.092613 4.404629 12.174689 2.421930 10.200866 29 C 9.278268 4.948051 10.948610 2.421955 8.979505 30 C 10.209938 5.203197 12.118235 2.791769 10.042120 31 C 11.472113 6.616983 13.395281 4.229745 11.160845 32 H 4.769914 4.230655 4.837874 5.697189 5.924882 33 H 3.245935 3.816542 6.102169 4.690338 3.888580 34 H 2.642889 4.443030 5.188470 5.969755 4.134628 35 H 6.321162 4.869407 5.695656 4.862486 6.510625 36 H 5.984893 5.798555 4.303502 6.374881 6.461484 37 H 6.875298 4.678240 5.931027 5.331031 7.535736 38 H 3.771044 5.621919 5.057836 5.622010 3.251374 39 H 4.681287 7.217053 3.372359 7.354223 4.239339 40 H 4.580730 8.523516 2.163012 9.986182 5.828796 41 H 5.642718 9.388621 2.141469 9.781380 5.301376 42 H 1.081183 6.860286 4.882273 8.271635 3.152297 43 H 7.556087 1.079913 9.796082 2.941719 8.487508 44 H 3.135697 8.551170 5.751580 8.773852 1.080495 45 H 9.161696 2.727304 11.317063 2.161939 9.694124 46 H 7.452098 4.030745 8.802838 2.146602 7.216416 47 H 10.967278 5.068588 13.169405 3.406317 11.137829 48 H 9.607183 5.890280 11.100390 3.406658 9.083300 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722401 2.455587 2.455273 1.437977 32 H 6.805643 6.152139 8.075716 7.531145 8.391603 33 H 5.790977 4.968499 6.890008 6.212688 7.070254 34 H 7.000856 6.436861 8.233002 7.758034 8.565566 35 H 6.182783 4.661279 7.123082 5.844557 6.977068 36 H 7.650672 6.348503 8.708107 7.583911 8.677958 37 H 6.461635 5.534659 7.555186 6.775350 7.690788 38 H 6.961058 5.265406 7.823496 6.355140 7.558984 39 H 8.745037 6.945290 9.631411 8.024845 9.310725 40 H 11.157114 10.229989 12.392804 11.561926 12.577254 41 H 11.162613 9.422464 12.094654 10.502275 11.793802 42 H 9.285877 8.598164 10.441502 9.833438 10.689197 43 H 2.916431 4.304149 4.247115 5.302380 5.277113 44 H 9.946143 8.446728 10.719036 9.338818 10.440334 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395787 3.329847 0.000000 34 H 9.944200 2.562705 1.782589 0.000000 35 H 8.225655 3.061660 4.268068 4.699098 0.000000 36 H 9.962462 2.502750 4.747440 4.522415 1.777525 37 H 9.003394 2.488262 4.908820 4.831631 1.774765 38 H 8.739334 4.038688 2.567067 3.506803 3.449900 39 H 10.467709 4.299862 4.513672 4.670843 3.444436 40 H 13.942297 4.520554 6.127526 4.696460 6.455551 41 H 12.944062 5.784568 6.577343 6.217752 5.485602 42 H 11.998096 4.678506 3.636793 2.534850 6.707006 43 H 6.619224 5.166827 4.631551 5.204874 5.932000 44 H 11.470910 6.865008 4.778156 5.186414 7.124647 45 H 4.587410 6.826087 5.996155 7.005274 6.638250 46 H 4.600930 5.591829 4.464419 5.936708 3.820827 47 H 2.674192 8.951257 7.785053 9.073311 8.137830 48 H 2.673171 8.067468 6.698054 8.297796 6.072985 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962849 4.800757 0.000000 39 H 3.093372 4.631354 2.391061 0.000000 40 H 4.977889 6.202308 5.988735 4.955757 0.000000 41 H 4.459619 6.229428 4.725965 2.502005 4.297544 42 H 6.205827 6.991664 4.582247 5.346702 4.211635 43 H 6.842894 5.655455 6.600207 8.272011 9.364258 44 H 7.148113 8.296823 3.768507 4.600390 6.604074 45 H 7.950584 6.661330 7.481501 9.248915 11.196135 46 H 5.532133 4.945144 4.343744 5.923246 9.467846 47 H 9.688498 8.460761 8.857918 10.691079 13.300749 48 H 7.839243 7.199056 6.447349 8.003405 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128427 0.000000 43 H 10.430954 7.511378 0.000000 44 H 5.504407 4.168697 9.340399 0.000000 45 H 11.600742 9.309124 2.267586 10.392433 0.000000 46 H 8.400496 8.019901 4.773712 7.653145 4.295278 47 H 13.147828 11.269379 4.703297 11.666478 2.461430 48 H 10.446691 10.252909 6.322228 9.328067 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556416187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3621 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3310 561. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000771 -0.000003158 -0.000001989 2 9 0.000000474 -0.000002448 -0.000000182 3 9 -0.000000279 0.000001269 0.000000502 4 8 -0.000000298 0.000001418 0.000000667 5 7 -0.000000021 -0.000001150 0.000003114 6 7 -0.000000037 -0.000000252 -0.000001581 7 7 -0.000000179 0.000000333 0.000003894 8 7 -0.000000057 -0.000001345 0.000005225 9 7 -0.000000479 0.000002728 -0.000000962 10 6 -0.000000011 0.000000001 0.000000199 11 6 0.000000201 -0.000000453 -0.000001559 12 6 0.000000202 -0.000001445 0.000001436 13 6 -0.000000110 0.000000361 0.000000290 14 6 -0.000000022 0.000001026 -0.000002771 15 6 0.000000393 -0.000001036 -0.000001691 16 6 0.000000185 -0.000000859 0.000000070 17 6 -0.000000408 0.000001938 0.000000619 18 6 0.000000200 -0.000001152 -0.000001636 19 6 0.000000103 -0.000000635 0.000000157 20 6 -0.000000445 0.000002274 0.000000676 21 6 0.000000032 -0.000001982 0.000003860 22 6 0.000000609 -0.000002771 -0.000001727 23 6 -0.000000224 0.000000977 0.000000441 24 6 0.000000219 -0.000000301 -0.000001499 25 6 -0.000000376 0.000000131 0.000005238 26 6 0.000000495 -0.000001100 -0.000001851 27 6 -0.000000154 0.000001370 -0.000001157 28 6 0.000000160 -0.000000299 -0.000001934 29 6 -0.000000148 0.000002104 -0.000000752 30 6 -0.000000091 0.000001294 -0.000001273 31 6 -0.000000569 0.000002044 -0.000000951 32 1 0.000000395 -0.000001437 -0.000001940 33 1 0.000000182 -0.000001426 0.000001591 34 1 0.000000419 -0.000002589 0.000001015 35 1 -0.000000243 0.000002001 -0.000002386 36 1 -0.000000106 0.000001482 -0.000002719 37 1 0.000000120 0.000000668 -0.000004032 38 1 -0.000000412 0.000001541 0.000001875 39 1 -0.000000602 0.000002923 0.000000796 40 1 0.000000305 -0.000001615 -0.000000025 41 1 -0.000000720 0.000003488 0.000000910 42 1 0.000000389 -0.000003138 0.000003347 43 1 0.000000841 -0.000003734 -0.000002006 44 1 -0.000000563 0.000001026 0.000006183 45 1 0.000000584 -0.000002387 -0.000002328 46 1 -0.000000362 0.000001952 -0.000000697 47 1 0.000000278 -0.000000994 -0.000002060 48 1 -0.000000640 0.000003356 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000050 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= -1.05D-11 DEPred=-1.25D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00093 0.00256 0.00355 0.00469 0.00604 Eigenvalues --- 0.00947 0.00990 0.01335 0.01507 0.01517 Eigenvalues --- 0.01634 0.01846 0.01961 0.02093 0.02112 Eigenvalues --- 0.02148 0.02156 0.02187 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02240 0.02269 Eigenvalues --- 0.02273 0.02284 0.02302 0.02330 0.02483 Eigenvalues --- 0.02511 0.02751 0.02856 0.02961 0.04076 Eigenvalues --- 0.04882 0.05233 0.05372 0.05637 0.05708 Eigenvalues --- 0.05728 0.05856 0.06666 0.07064 0.07198 Eigenvalues --- 0.07877 0.08459 0.08829 0.09195 0.12316 Eigenvalues --- 0.13449 0.14952 0.15258 0.15974 0.15998 Eigenvalues --- 0.16000 0.16003 0.16008 0.16009 0.16018 Eigenvalues --- 0.16032 0.16050 0.16103 0.16292 0.17304 Eigenvalues --- 0.17609 0.19955 0.20483 0.20923 0.22018 Eigenvalues --- 0.22407 0.22765 0.23077 0.23750 0.24086 Eigenvalues --- 0.24277 0.24635 0.24921 0.25003 0.25202 Eigenvalues --- 0.25503 0.25979 0.26395 0.26920 0.27923 Eigenvalues --- 0.28426 0.29245 0.29976 0.31250 0.31674 Eigenvalues --- 0.32485 0.33838 0.34146 0.34231 0.34554 Eigenvalues --- 0.34575 0.34609 0.34956 0.35087 0.35203 Eigenvalues --- 0.35466 0.35487 0.35535 0.35612 0.35677 Eigenvalues --- 0.35704 0.35761 0.35939 0.36207 0.36562 Eigenvalues --- 0.37387 0.39762 0.40718 0.42226 0.42436 Eigenvalues --- 0.42953 0.43492 0.44449 0.46017 0.46144 Eigenvalues --- 0.46520 0.46835 0.47362 0.47585 0.47655 Eigenvalues --- 0.48159 0.49277 0.49843 0.50230 0.52344 Eigenvalues --- 0.52931 0.53319 0.55342 0.56529 0.60493 Eigenvalues --- 0.63740 0.66090 1.30144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.13408297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88092 0.11908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 -0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 -0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 -0.00000 0.00000 0.00000 2.00342 A46 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 -0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 -0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 -0.00000 -0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A70 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 -0.00000 -0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 -0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 -0.00000 -0.00000 0.00000 0.00000 -0.00616 D4 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D5 -2.89926 0.00000 0.00000 0.00000 0.00000 -2.89925 D6 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82039 D7 1.30180 -0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02893 -0.00000 -0.00000 -0.00001 -0.00001 3.02892 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02002 -0.00000 -0.00000 -0.00001 -0.00001 -1.02003 D11 1.05718 -0.00000 -0.00000 -0.00001 -0.00001 1.05717 D12 3.12665 -0.00000 -0.00000 -0.00001 -0.00001 3.12664 D13 1.96619 -0.00000 -0.00000 -0.00001 -0.00002 1.96618 D14 -2.23979 -0.00000 -0.00000 -0.00002 -0.00002 -2.23980 D15 -0.17032 -0.00000 -0.00000 -0.00002 -0.00002 -0.17033 D16 -0.01991 0.00000 -0.00000 -0.00000 -0.00000 -0.01992 D17 3.12876 -0.00000 0.00000 0.00000 0.00000 3.12876 D18 -3.01902 0.00000 0.00000 0.00001 0.00001 -3.01901 D19 0.12965 -0.00000 0.00000 0.00001 0.00001 0.12966 D20 -0.00438 0.00000 -0.00000 0.00000 0.00000 -0.00438 D21 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D23 -3.13485 -0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D25 3.13225 -0.00000 -0.00000 -0.00000 -0.00000 3.13225 D26 0.01606 -0.00000 0.00000 0.00000 0.00000 0.01606 D27 -3.13302 0.00000 -0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D30 -0.92775 -0.00000 -0.00000 -0.00001 -0.00001 -0.92775 D31 1.22534 -0.00000 -0.00000 -0.00001 -0.00001 1.22533 D32 -3.00829 -0.00000 -0.00000 -0.00001 -0.00001 -3.00830 D33 -2.99382 -0.00000 -0.00000 -0.00001 -0.00001 -2.99383 D34 -0.84073 -0.00000 -0.00000 -0.00001 -0.00001 -0.84074 D35 1.20882 -0.00000 -0.00000 -0.00001 -0.00001 1.20881 D36 1.16619 -0.00000 -0.00000 -0.00001 -0.00001 1.16618 D37 -2.96391 -0.00000 -0.00000 -0.00001 -0.00001 -2.96391 D38 -0.91435 -0.00000 -0.00000 -0.00001 -0.00001 -0.91436 D39 1.29074 -0.00000 -0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 -0.00000 -0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 -0.00000 -0.00000 -0.00000 -0.00000 -2.90089 D42 -2.94472 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-3.12855 -0.00000 0.00000 0.00000 0.00000 -3.12854 D61 1.05355 -0.00000 0.00000 0.00000 0.00000 1.05355 D62 -1.03890 -0.00000 0.00000 0.00000 0.00000 -1.03890 D63 1.86195 -0.00000 0.00000 0.00000 0.00000 1.86195 D64 -1.28269 -0.00000 -0.00000 -0.00000 -0.00000 -1.28269 D65 -2.25687 -0.00000 0.00000 0.00000 0.00000 -2.25687 D66 0.88168 -0.00000 -0.00000 -0.00000 -0.00000 0.88168 D67 -0.17294 -0.00000 0.00000 0.00000 0.00000 -0.17294 D68 2.96560 -0.00000 -0.00000 -0.00000 -0.00000 2.96560 D69 0.00768 -0.00000 -0.00000 0.00000 0.00000 0.00768 D70 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 D71 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D73 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D75 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 -0.00000 -0.00000 -0.00000 -3.13272 D77 3.13599 0.00000 -0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 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0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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 0.000013 0.000004 NO Predicted change in Energy=-7.757020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551659 2.612939 2 9 0 -3.555105 -0.922815 1.741021 3 9 0 -6.939251 -0.986342 -1.489701 4 8 0 -0.783659 0.305901 -1.222775 5 7 0 -2.202664 2.004554 0.783900 6 7 0 1.568932 -1.037417 0.238786 7 7 0 -1.993803 2.742341 -0.326030 8 7 0 -3.828359 3.466524 0.764704 9 7 0 8.696016 0.782055 -1.730449 10 6 0 -1.506524 -0.179905 -0.117320 11 6 0 -0.867712 -1.538433 0.290346 12 6 0 -1.386797 0.833843 1.046051 13 6 0 -2.976338 -0.397634 -0.489751 14 6 0 -0.783185 -2.491321 -0.904673 15 6 0 0.498404 -1.350268 0.899355 16 6 0 -3.934560 -0.763544 0.453684 17 6 0 -3.420670 -0.238461 -1.802995 18 6 0 2.668658 -0.933051 1.066940 19 6 0 -5.270122 -0.967440 0.153959 20 6 0 -4.752576 -0.434090 -2.157533 21 6 0 -3.305259 2.438809 1.412650 22 6 0 2.415554 -1.174331 2.389865 23 6 0 -5.652256 -0.795299 -1.167876 24 6 0 3.973396 -0.574189 0.479870 25 6 0 -2.992460 3.607960 -0.292962 26 6 0 5.157647 -0.666650 1.223327 27 6 0 4.033523 -0.131409 -0.847781 28 6 0 6.374791 -0.316686 0.660804 29 6 0 5.246256 0.219562 -1.421618 30 6 0 6.420270 0.128627 -0.665918 31 6 0 7.680869 0.490567 -1.255549 32 1 0 -1.519940 -1.970046 1.056760 33 1 0 -0.342303 1.143734 1.130170 34 1 0 -1.717417 0.407340 1.992963 35 1 0 -0.124241 -2.073186 -1.666316 36 1 0 -1.773022 -2.650709 -1.338320 37 1 0 -0.383656 -3.455791 -0.584236 38 1 0 -1.025748 1.241049 -1.342332 39 1 0 -2.695433 0.037648 -2.559351 40 1 0 -5.980281 -1.247165 0.921822 41 1 0 -5.094461 -0.311536 -3.178032 42 1 0 -3.673185 1.985833 2.322815 43 1 0 3.094758 -1.143902 3.228893 44 1 0 -3.114144 4.364729 -1.054514 45 1 0 5.135031 -1.025811 2.246398 46 1 0 3.116505 -0.064169 -1.421055 47 1 0 7.289142 -0.391421 1.238433 48 1 0 5.289836 0.564417 -2.448591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531810 4.239662 6.295431 0.000000 5 N 4.975188 3.363728 6.045658 2.987598 0.000000 6 N 2.561260 5.340936 8.682134 3.078206 4.876030 7 N 5.885888 4.488177 6.301958 2.864409 1.349036 8 N 7.044499 4.504904 5.881158 4.817656 2.186460 9 N 9.345424 12.847087 15.736797 9.505193 11.251563 10 C 3.802658 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115368 6.351138 2.387083 3.818173 12 C 3.569627 2.875828 6.369683 2.406257 1.450836 13 C 4.989723 2.363710 4.129305 2.416636 2.826883 14 C 3.953374 4.140464 6.364305 2.815251 5.007903 15 C 1.744671 4.161977 7.820406 2.981613 4.308588 16 C 5.224517 1.351514 3.585325 3.725909 3.281901 17 C 6.219251 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260169 9.942393 4.323921 5.695561 19 C 6.535733 2.337101 2.342641 4.862627 4.317276 20 C 7.373151 4.107494 2.352134 4.144111 4.593589 21 C 5.819590 3.386852 5.775916 4.225308 1.341499 22 C 1.715363 6.011076 10.129105 5.047497 5.832013 23 C 7.479775 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641359 11.096619 5.128658 6.699707 25 C 7.008955 4.998157 6.173894 4.080067 2.086701 26 C 4.698798 8.731877 12.401519 6.498338 7.842360 27 C 4.972762 8.057015 11.024734 4.851506 6.790784 28 C 6.074041 10.006852 13.503216 7.428250 8.886847 29 C 6.290232 9.421850 12.245221 6.033811 7.971005 30 C 6.756129 10.315376 13.431254 7.227594 8.942934 31 C 8.189865 11.714273 14.696395 8.466606 10.204692 32 H 2.789596 2.388891 6.068037 3.304289 4.042031 33 H 3.266884 3.868573 7.410848 2.536358 2.078907 34 H 3.216441 2.282517 6.429530 3.350099 2.061162 35 H 4.400097 4.970325 6.903390 2.508310 5.191471 36 H 4.818931 3.955221 5.429821 3.119893 5.134188 37 H 3.892180 4.677700 7.063560 3.836413 5.915738 38 H 5.159659 4.537291 6.320800 0.973346 2.547339 39 H 6.418626 4.489401 4.494742 2.348036 3.910098 40 H 6.953090 2.580265 2.608274 5.832339 4.986290 41 H 8.325534 5.190410 2.590189 4.773601 5.424359 42 H 5.676779 2.968612 5.834063 4.872652 2.128624 43 H 2.451552 6.817867 11.089242 6.079589 6.629739 44 H 7.964969 5.997298 6.592026 4.683328 3.127458 45 H 4.424565 8.705428 12.639157 6.988527 8.072408 46 H 4.904318 7.432790 10.098185 3.922696 6.118415 47 H 6.775133 10.868885 14.499787 8.468407 9.800085 48 H 7.116332 9.899378 12.364260 6.201355 8.286167 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049313 2.253827 0.000000 9 N 7.614702 10.958437 13.049602 0.000000 10 C 3.212564 2.969936 4.411953 10.373975 0.000000 11 C 2.488154 4.469119 5.834384 10.046550 1.555593 12 C 3.590213 2.427638 3.601581 10.458239 1.547724 13 C 4.647534 3.294181 4.151062 11.797239 1.531818 14 C 2.992288 5.402929 6.896073 10.062412 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534386 16 C 5.514491 4.082367 4.242816 12.910877 2.561648 17 C 5.450076 3.619746 4.526169 12.159802 2.551252 18 C 1.380626 6.098149 7.852314 6.862654 4.404752 19 C 6.839938 4.972638 4.702311 14.200870 3.854669 20 C 6.787327 4.588567 4.960689 13.510219 3.842387 21 C 6.100806 2.198877 1.322750 12.516169 3.526176 22 C 2.315741 6.492984 7.947650 7.761999 4.759995 23 C 7.360902 5.158283 5.022410 14.445672 4.320819 24 C 2.460518 6.874323 8.790670 5.387768 5.526447 25 C 6.532119 1.322009 1.355502 12.110846 4.072687 26 C 3.739742 8.072482 9.901604 4.831521 6.815088 27 C 2.841776 6.697710 8.795136 4.832428 5.588206 28 C 4.877893 8.964645 10.882451 3.509046 7.920815 29 C 4.226068 7.744881 9.882884 3.508934 6.889180 30 C 5.070861 8.817236 10.873023 2.595999 7.951742 31 C 6.474840 9.976661 12.058195 1.158023 9.281879 32 H 3.328665 4.933888 5.913577 10.941131 2.140853 33 H 3.033942 2.720940 4.204938 9.487105 2.159551 34 H 3.995566 3.302476 3.914499 11.065432 2.200596 35 H 2.751194 5.336753 7.093570 9.271108 2.809735 36 H 4.032200 5.491673 6.787316 11.024445 2.768888 37 H 3.215354 6.409063 7.848826 10.085315 3.494321 38 H 3.797855 2.055208 4.152947 9.740328 1.936726 39 H 5.212499 3.577062 4.908162 11.445800 2.724767 40 H 7.582951 5.776270 5.184045 15.051443 4.715227 41 H 7.523454 5.203284 5.605526 13.909302 4.717900 42 H 6.400234 3.226300 2.155050 13.071922 3.916516 43 H 3.358605 7.323511 8.675125 7.725185 5.770461 44 H 7.265467 2.101903 2.150913 12.360110 4.910853 45 H 4.092395 8.463842 10.135031 5.635983 7.100209 46 H 2.469264 5.932185 8.091629 5.651793 4.804739 47 H 5.842722 9.921747 11.777393 3.488639 8.902052 48 H 4.861378 7.893036 10.094007 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842071 4.493777 17 C 3.548182 3.661085 1.395485 3.583111 4.888553 18 C 3.670899 4.423694 5.880131 4.269740 2.216338 19 C 4.441378 4.372717 2.449588 4.855463 5.829070 20 C 4.722695 4.816541 2.436770 4.643051 6.144651 21 C 4.797880 2.528004 3.431141 6.003084 5.393368 22 C 3.914127 4.505161 6.161814 4.777067 2.434757 23 C 5.056730 5.074418 2.789001 5.162714 6.512454 24 C 4.939840 5.570888 7.019269 5.312006 3.585224 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159174 6.716596 8.316774 6.568964 4.720258 27 C 5.224668 5.822215 7.024046 5.364056 4.127368 28 C 7.354167 7.855851 9.421993 7.643061 5.971359 29 C 6.588018 7.103811 8.298215 6.631009 5.513019 30 C 7.537123 8.023619 9.412982 7.668826 6.301246 31 C 8.921036 9.361505 10.721540 8.980812 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897712 4.203727 3.032330 35 H 2.160379 4.171548 3.510875 1.090479 2.737328 36 H 2.170091 4.239870 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722554 38 H 3.227403 2.449601 2.686444 3.765762 3.750082 39 H 3.734350 3.917318 2.133454 3.576358 4.908111 40 H 5.159647 5.044414 3.426063 5.647461 6.479544 41 H 5.603599 5.735987 3.423553 5.339169 6.998870 42 H 4.941867 2.860904 3.751937 6.230062 5.527925 43 H 4.948928 5.362892 7.158452 5.825834 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037705 45 H 6.334181 6.887190 8.583439 6.863107 4.839226 46 H 4.579993 5.212751 6.172622 4.622261 3.727305 47 H 8.291488 8.764143 10.409935 8.611907 6.866475 48 H 7.059686 7.540727 8.549400 6.971571 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633800 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401573 4.185866 6.868525 4.128864 4.805672 22 C 6.651428 7.246892 1.368359 8.006978 8.521084 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910266 7.745734 1.475051 9.257618 9.116913 25 C 4.533771 4.154338 7.383656 5.130474 4.786732 26 C 9.125238 9.106563 2.508086 10.486772 10.473625 27 C 8.098379 7.515909 2.484279 9.394692 8.888341 28 C 10.321109 10.100865 3.778926 11.674090 11.479334 29 C 9.421817 8.687396 3.763702 10.699795 10.047162 30 C 10.453324 9.913213 4.266679 11.770251 11.286011 31 C 11.807305 11.138911 5.704639 13.108801 12.500365 32 H 2.765816 3.845694 4.315068 3.985490 4.810486 33 H 4.123063 4.471047 3.658268 5.449168 5.722676 34 H 2.942120 4.210395 4.678870 4.230090 5.210260 35 H 4.552812 3.775095 4.070735 5.569216 4.934512 36 H 3.383033 2.957973 5.335180 4.158124 3.802926 37 H 4.575412 4.589122 4.290363 5.533026 5.540163 38 H 3.962985 2.852510 4.917310 5.013085 4.166520 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334822 4.693992 7.093382 3.996994 5.205250 43 H 7.566886 8.281939 2.213608 8.913897 9.544530 44 H 5.408043 4.673708 8.124521 5.877131 5.189391 45 H 9.248788 9.498290 2.735456 10.613619 10.840180 46 H 7.329480 6.550642 2.673134 8.580913 7.912121 47 H 11.257255 11.134350 4.655281 12.619151 12.511489 48 H 9.760951 8.771222 4.633783 10.983286 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836478 0.000000 23 C 4.756781 8.825574 0.000000 24 C 7.932657 2.536754 9.768169 0.000000 25 C 2.091380 7.701590 5.218111 8.161544 0.000000 26 C 9.016679 3.022850 11.071965 1.401331 9.327147 27 C 8.097733 3.766677 9.713780 1.400830 7.978417 28 C 10.092640 4.404630 12.174687 2.421930 10.200878 29 C 9.278283 4.948051 10.948603 2.421955 8.979508 30 C 10.209960 5.203197 12.118229 2.791769 10.042128 31 C 11.472137 6.616983 13.395274 4.229745 11.160854 32 H 4.769908 4.230656 4.837879 5.697189 5.924882 33 H 3.245939 3.816548 6.102169 4.690353 3.888579 34 H 2.642890 4.443047 5.188468 5.969774 4.134629 35 H 6.321156 4.869405 5.695647 4.862482 6.510623 36 H 5.984879 5.798554 4.303493 6.374878 6.461482 37 H 6.875291 4.678238 5.931021 5.331027 7.535734 38 H 3.771038 5.621914 5.057838 5.622006 3.251370 39 H 4.681266 7.217051 3.372359 7.354216 4.239325 40 H 4.580727 8.523526 2.163012 9.986185 5.828808 41 H 5.642695 9.388622 2.141469 9.781373 5.301367 42 H 1.081183 6.860311 4.882248 8.271660 3.152297 43 H 7.556108 1.079913 9.796089 2.941719 8.487513 44 H 3.135697 8.551170 5.751587 8.773852 1.080495 45 H 9.161725 2.727305 11.317065 2.161939 9.694137 46 H 7.452102 4.030745 8.802830 2.146602 7.216411 47 H 10.967309 5.068589 13.169405 3.406316 11.137844 48 H 9.607195 5.890280 11.100381 3.406659 9.083300 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805642 6.152139 8.075715 7.531146 8.391602 33 H 5.790995 4.968514 6.890028 6.212706 7.070274 34 H 7.000879 6.436877 8.233025 7.758052 8.565587 35 H 6.182777 4.661277 7.123075 5.844554 6.977062 36 H 7.650667 6.348502 8.708101 7.583908 8.677953 37 H 6.461628 5.534659 7.555178 6.775348 7.690782 38 H 6.961056 5.265401 7.823495 6.355136 7.558981 39 H 8.745031 6.945279 9.631403 8.024834 9.310715 40 H 11.157121 10.229989 12.392809 11.561926 12.577256 41 H 11.162607 9.422453 12.094645 10.502261 11.793790 42 H 9.285910 8.598182 10.441537 9.833459 10.689226 43 H 2.916433 4.304149 4.247116 5.302380 5.277113 44 H 9.946148 8.446724 10.719042 9.338815 10.440336 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395807 3.329842 0.000000 34 H 9.944221 2.562701 1.782589 0.000000 35 H 8.225649 3.061660 4.268075 4.699101 0.000000 36 H 9.962456 2.502751 4.747441 4.522411 1.777525 37 H 9.003387 2.488262 4.908822 4.831631 1.774765 38 H 8.739333 4.038688 2.567067 3.506803 3.449904 39 H 10.467697 4.299870 4.513670 4.670840 3.444440 40 H 13.942298 4.520554 6.127528 4.696460 6.455538 41 H 12.944048 5.784577 6.577341 6.217749 5.485598 42 H 11.998127 4.678497 3.636798 2.534851 6.706997 43 H 6.619225 5.166828 4.631555 5.204892 5.931998 44 H 11.470913 6.865009 4.778154 5.186414 7.124646 45 H 4.587410 6.826086 5.996172 7.005297 6.638243 46 H 4.600929 5.591830 4.464430 5.936720 3.820829 47 H 2.674192 8.951256 7.785074 9.073336 8.137822 48 H 2.673171 8.067469 6.698070 8.297812 6.072984 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800760 0.000000 39 H 3.093384 4.631362 2.391058 0.000000 40 H 4.977871 6.202294 5.988739 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502005 4.297544 42 H 6.205807 6.991653 4.582240 5.346678 4.211620 43 H 6.842893 5.655453 6.600201 8.272010 9.364270 44 H 7.148114 8.296823 3.768503 4.600379 6.604089 45 H 7.950578 6.661320 7.481499 9.248910 11.196144 46 H 5.532134 4.945148 4.343737 5.923234 9.467843 47 H 9.688491 8.460751 8.857917 10.691071 13.300756 48 H 7.839242 7.199056 6.447344 8.003392 11.901977 41 42 43 44 45 41 H 0.000000 42 H 6.128397 0.000000 43 H 10.430955 7.511408 0.000000 44 H 5.504402 4.168697 9.340399 0.000000 45 H 11.600738 9.309162 2.267589 10.392441 0.000000 46 H 8.400483 8.019910 4.773712 7.653135 4.295278 47 H 13.147820 11.269419 4.703298 11.666487 2.461430 48 H 10.446675 10.252926 6.322227 9.328061 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554200619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2309 1082. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 -0.000003171 -0.000001895 2 9 0.000000449 -0.000002388 -0.000000168 3 9 -0.000000328 0.000001283 0.000000502 4 8 -0.000000362 0.000001398 0.000000679 5 7 -0.000000150 -0.000001221 0.000003068 6 7 -0.000000008 -0.000000287 -0.000001508 7 7 -0.000000279 0.000000210 0.000003659 8 7 0.000000086 -0.000001255 0.000005341 9 7 -0.000000517 0.000002760 -0.000000891 10 6 0.000000032 -0.000000054 0.000000232 11 6 0.000000123 -0.000000381 -0.000001556 12 6 0.000000300 -0.000001524 0.000001410 13 6 -0.000000164 0.000000386 0.000000362 14 6 -0.000000032 0.000001051 -0.000002763 15 6 0.000000483 -0.000000993 -0.000001841 16 6 0.000000312 -0.000000855 0.000000064 17 6 -0.000000420 0.000001924 0.000000622 18 6 0.000000238 -0.000001155 -0.000001621 19 6 -0.000000024 -0.000000597 0.000000064 20 6 -0.000000388 0.000002273 0.000000658 21 6 0.000000108 -0.000001798 0.000003921 22 6 0.000000624 -0.000002766 -0.000001805 23 6 -0.000000170 0.000000970 0.000000528 24 6 0.000000209 -0.000000308 -0.000001523 25 6 -0.000000403 0.000000041 0.000005303 26 6 0.000000395 -0.000001156 -0.000001872 27 6 -0.000000232 0.000001342 -0.000001036 28 6 0.000000149 -0.000000296 -0.000001791 29 6 -0.000000325 0.000002092 -0.000000840 30 6 -0.000000208 0.000001257 -0.000001124 31 6 -0.000000172 0.000002118 -0.000001210 32 1 0.000000387 -0.000001452 -0.000001972 33 1 0.000000178 -0.000001373 0.000001616 34 1 0.000000384 -0.000002615 0.000000998 35 1 -0.000000233 0.000002008 -0.000002403 36 1 -0.000000103 0.000001466 -0.000002716 37 1 0.000000144 0.000000665 -0.000004045 38 1 -0.000000376 0.000001564 0.000001870 39 1 -0.000000605 0.000002866 0.000000777 40 1 0.000000322 -0.000001591 -0.000000011 41 1 -0.000000722 0.000003473 0.000000917 42 1 0.000000396 -0.000003148 0.000003369 43 1 0.000000836 -0.000003711 -0.000002029 44 1 -0.000000578 0.000000998 0.000006181 45 1 0.000000569 -0.000002376 -0.000002344 46 1 -0.000000360 0.000001926 -0.000000690 47 1 0.000000312 -0.000000969 -0.000002062 48 1 -0.000000618 0.000003368 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000067 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= 8.64D-12 DEPred=-7.76D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00073 0.00277 0.00414 0.00479 0.00614 Eigenvalues --- 0.00951 0.00981 0.01332 0.01509 0.01519 Eigenvalues --- 0.01624 0.01848 0.01958 0.02093 0.02113 Eigenvalues --- 0.02148 0.02156 0.02187 0.02193 0.02198 Eigenvalues --- 0.02204 0.02213 0.02218 0.02240 0.02261 Eigenvalues --- 0.02273 0.02284 0.02299 0.02329 0.02490 Eigenvalues --- 0.02509 0.02750 0.02835 0.02965 0.04079 Eigenvalues --- 0.04886 0.05206 0.05369 0.05638 0.05700 Eigenvalues --- 0.05740 0.05846 0.06711 0.07016 0.07113 Eigenvalues --- 0.07851 0.08444 0.08818 0.09254 0.12302 Eigenvalues --- 0.14087 0.14995 0.15332 0.15958 0.15996 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16015 Eigenvalues --- 0.16030 0.16050 0.16102 0.16291 0.17300 Eigenvalues --- 0.17651 0.19998 0.20525 0.21156 0.22039 Eigenvalues --- 0.22472 0.22777 0.23054 0.23756 0.24105 Eigenvalues --- 0.24275 0.24609 0.24925 0.25002 0.25191 Eigenvalues --- 0.25563 0.25959 0.26386 0.26858 0.27974 Eigenvalues --- 0.28501 0.29283 0.29962 0.31292 0.31698 Eigenvalues --- 0.32631 0.33838 0.34151 0.34174 0.34561 Eigenvalues --- 0.34571 0.34580 0.34950 0.35078 0.35287 Eigenvalues --- 0.35467 0.35485 0.35531 0.35603 0.35677 Eigenvalues --- 0.35708 0.35742 0.35939 0.36195 0.36599 Eigenvalues --- 0.37372 0.39959 0.41083 0.42236 0.42497 Eigenvalues --- 0.42992 0.43506 0.44482 0.45974 0.46156 Eigenvalues --- 0.46461 0.46838 0.47323 0.47548 0.47669 Eigenvalues --- 0.48121 0.49376 0.49760 0.50310 0.52364 Eigenvalues --- 0.52927 0.53310 0.55309 0.56538 0.60516 Eigenvalues --- 0.63808 0.66180 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.50473138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.26909472D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 0.00000 0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89563 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 -0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.921117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757133 -1.551675 2.612927 2 9 0 -3.555100 -0.922800 1.741023 3 9 0 -6.939262 -0.986327 -1.489683 4 8 0 -0.783664 0.305895 -1.222790 5 7 0 -2.202653 2.004548 0.783899 6 7 0 1.568930 -1.037426 0.238778 7 7 0 -1.993811 2.742329 -0.326039 8 7 0 -3.828334 3.466533 0.764737 9 7 0 8.696015 0.782076 -1.730428 10 6 0 -1.506523 -0.179910 -0.117331 11 6 0 -0.867714 -1.538441 0.290328 12 6 0 -1.386785 0.833836 1.046040 13 6 0 -2.976341 -0.397634 -0.489754 14 6 0 -0.783184 -2.491322 -0.904696 15 6 0 0.498401 -1.350280 0.899342 16 6 0 -3.934560 -0.763533 0.453687 17 6 0 -3.420677 -0.238467 -1.802997 18 6 0 2.668653 -0.933059 1.066936 19 6 0 -5.270125 -0.967423 0.153969 20 6 0 -4.752586 -0.434091 -2.157528 21 6 0 -3.305228 2.438815 1.412675 22 6 0 2.415545 -1.174342 2.389859 23 6 0 -5.652264 -0.795288 -1.167865 24 6 0 3.973392 -0.574192 0.479871 25 6 0 -2.992460 3.607957 -0.292949 26 6 0 5.157637 -0.666613 1.223344 27 6 0 4.033527 -0.131445 -0.847790 28 6 0 6.374781 -0.316644 0.660826 29 6 0 5.246262 0.219530 -1.421623 30 6 0 6.420268 0.128635 -0.665908 31 6 0 7.680868 0.490582 -1.255533 32 1 0 -1.519945 -1.970058 1.056739 33 1 0 -0.342290 1.143725 1.130149 34 1 0 -1.717395 0.407332 1.992955 35 1 0 -0.124239 -2.073183 -1.666335 36 1 0 -1.773021 -2.650709 -1.338345 37 1 0 -0.383655 -3.455795 -0.584263 38 1 0 -1.025755 1.241042 -1.342347 39 1 0 -2.695442 0.037634 -2.559358 40 1 0 -5.980282 -1.247140 0.921837 41 1 0 -5.094475 -0.311541 -3.178027 42 1 0 -3.673136 1.985846 2.322850 43 1 0 3.094745 -1.143913 3.228891 44 1 0 -3.114155 4.364724 -1.054502 45 1 0 5.135015 -1.025746 2.246425 46 1 0 3.116514 -0.064235 -1.421077 47 1 0 7.289126 -0.391348 1.238468 48 1 0 5.289848 0.564359 -2.448605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444216 0.000000 3 F 8.739881 4.679107 0.000000 4 O 4.531815 4.239662 6.295431 0.000000 5 N 4.975178 3.363712 6.045657 2.987600 0.000000 6 N 2.561260 5.340933 8.682138 3.078212 4.876023 7 N 5.885888 4.488155 6.301938 2.864408 1.349036 8 N 7.044482 4.504890 5.881177 4.817667 2.186460 9 N 9.345425 12.847077 15.736807 9.505197 11.251544 10 C 3.802655 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115377 6.351138 2.387083 3.818173 12 C 3.569619 2.875823 6.369684 2.406256 1.450836 13 C 4.989716 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140484 6.364316 2.815246 5.007903 15 C 1.744671 4.161975 7.820404 2.981618 4.308583 16 C 5.224507 1.351514 3.585325 3.725909 3.281892 17 C 6.219245 3.611988 3.610803 2.754416 3.634107 18 C 2.535090 6.260160 9.942392 4.323927 5.695548 19 C 6.535722 2.337101 2.342641 4.862626 4.317268 20 C 7.373143 4.107494 2.352134 4.144111 4.593595 21 C 5.819570 3.386843 5.775940 4.225318 1.341499 22 C 1.715362 6.011062 10.129097 5.047502 5.831998 23 C 7.479765 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641350 11.096622 5.128664 6.699692 25 C 7.008949 4.998136 6.173885 4.080074 2.086701 26 C 4.698798 8.731862 12.401520 6.498338 7.842326 27 C 4.972763 8.057013 11.024743 4.851518 6.790789 28 C 6.074041 10.006838 13.503218 7.428250 8.886814 29 C 6.290233 9.421847 12.245232 6.033821 7.971006 30 C 6.756130 10.315367 13.431261 7.227598 8.942916 31 C 8.189865 11.714264 14.696404 8.466610 10.204674 32 H 2.789597 2.388902 6.068030 3.304289 4.042032 33 H 3.266885 3.868571 7.410849 2.536354 2.078907 34 H 3.216421 2.282515 6.429536 3.350098 2.061162 35 H 4.400099 4.970340 6.903405 2.508303 5.191469 36 H 4.818932 3.955248 5.429836 3.119885 5.134191 37 H 3.892184 4.677722 7.063571 3.836408 5.915738 38 H 5.159665 4.537286 6.320794 0.973346 2.547342 39 H 6.418622 4.489401 4.494742 2.348036 3.910110 40 H 6.953078 2.580265 2.608274 5.832339 4.986279 41 H 8.325527 5.190410 2.590189 4.773601 5.424367 42 H 5.676749 2.968615 5.834106 4.872664 2.128624 43 H 2.451552 6.817850 11.089231 6.079594 6.629722 44 H 7.964966 5.997274 6.592008 4.683333 3.127457 45 H 4.424564 8.705408 12.639154 6.988525 8.072362 46 H 4.904319 7.432795 10.098197 3.922716 6.118441 47 H 6.775133 10.868866 14.499787 8.468405 9.800042 48 H 7.116333 9.899380 12.364274 6.201368 8.286181 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049308 2.253827 0.000000 9 N 7.614703 10.958435 13.049578 0.000000 10 C 3.212563 2.969931 4.411961 10.373972 0.000000 11 C 2.488154 4.469116 5.834390 10.046551 1.555593 12 C 3.590202 2.427638 3.601582 10.458218 1.547724 13 C 4.647535 3.294167 4.151076 11.797241 1.531818 14 C 2.992288 5.402922 6.896085 10.062415 2.546721 15 C 1.296247 4.945920 6.476144 8.869245 2.534385 16 C 5.514491 4.082346 4.242818 12.910875 2.561648 17 C 5.450079 3.619737 4.526199 12.159811 2.551252 18 C 1.380626 6.098150 7.852298 6.862655 4.404750 19 C 6.839939 4.972615 4.702316 14.200872 3.854669 20 C 6.787331 4.588554 4.960720 13.510231 3.842386 21 C 6.100796 2.198877 1.322750 12.516138 3.526185 22 C 2.315741 6.492983 7.947626 7.762000 4.759991 23 C 7.360905 5.158264 5.022430 14.445680 4.320819 24 C 2.460518 6.874323 8.790651 5.387768 5.526444 25 C 6.532121 1.322009 1.355502 12.110838 4.072688 26 C 3.739744 8.072465 9.901560 4.831520 6.815080 27 C 2.841773 6.697732 8.795144 4.832428 5.588209 28 C 4.877895 8.964628 10.882407 3.509046 7.920807 29 C 4.226066 7.744900 9.882888 3.508934 6.889182 30 C 5.070861 8.817235 10.873001 2.595999 7.951739 31 C 6.474840 9.976660 12.058172 1.158023 9.281876 32 H 3.328665 4.933885 5.913582 10.941132 2.140853 33 H 3.033929 2.720945 4.204934 9.487078 2.159550 34 H 3.995547 3.302476 3.914498 11.065402 2.200597 35 H 2.751194 5.336746 7.093581 9.271111 2.809734 36 H 4.032200 5.491664 6.787335 11.024448 2.768888 37 H 3.215352 6.409057 7.848837 10.085319 3.494321 38 H 3.797863 2.055207 4.152958 9.740332 1.936726 39 H 5.212503 3.577063 4.908198 11.445812 2.724766 40 H 7.582951 5.776245 5.184041 15.051442 4.715227 41 H 7.523459 5.203275 5.605564 13.909319 4.717900 42 H 6.400218 3.226300 2.155050 13.071879 3.916528 43 H 3.358605 7.323510 8.675096 7.725187 5.770457 44 H 7.265472 2.101903 2.150913 12.360112 4.910852 45 H 4.092400 8.463812 10.134968 5.635983 7.100198 46 H 2.469258 5.932229 8.091664 5.651793 4.804749 47 H 5.842725 9.921721 11.777334 3.488639 8.902042 48 H 4.861375 7.893068 10.094029 3.487858 7.223533 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902099 3.060334 0.000000 15 C 1.507505 2.888911 3.861470 2.489777 0.000000 16 C 3.167445 3.064903 1.393609 3.842086 4.493776 17 C 3.548178 3.661088 1.395485 3.583109 4.888552 18 C 3.670899 4.423679 5.880129 4.269742 2.216338 19 C 4.441381 4.372717 2.449588 4.855479 5.829069 20 C 4.722692 4.816545 2.436769 4.643053 6.144649 21 C 4.797885 2.528004 3.431158 6.003097 5.393361 22 C 3.914127 4.505146 6.161808 4.777070 2.434757 23 C 5.056730 5.074419 2.789001 5.162725 6.512452 24 C 4.939840 5.570870 7.019269 5.312008 3.585225 25 C 5.598230 3.473735 4.010455 6.515853 6.179950 26 C 6.159177 6.716565 8.316769 6.568978 4.720261 27 C 5.224665 5.822212 7.024052 5.364044 4.127366 28 C 7.354169 7.855820 9.421989 7.643072 5.971360 29 C 6.588015 7.103805 8.298221 6.630999 5.513018 30 C 7.537123 8.023600 9.412983 7.668828 6.301247 31 C 8.921036 9.361485 10.721541 8.980814 7.721405 32 H 1.095026 2.807075 2.642962 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189099 2.641986 34 H 2.721567 1.089888 2.897716 4.203727 3.032316 35 H 2.160379 4.171542 3.510883 1.090479 2.737329 36 H 2.170091 4.239873 2.691549 1.092352 3.443503 37 H 2.162283 4.697349 4.010399 1.092020 2.722553 38 H 3.227403 2.449602 2.686440 3.765757 3.750089 39 H 3.734342 3.917323 2.133453 3.576347 4.908110 40 H 5.159651 5.044412 3.426063 5.647480 6.479542 41 H 5.603595 5.735991 3.423553 5.339167 6.998869 42 H 4.941876 2.860904 3.751965 6.230081 5.527914 43 H 4.948928 5.362876 7.158445 5.825837 3.494337 44 H 6.457742 4.456822 4.797706 7.243013 7.037708 45 H 6.334187 6.887150 8.583431 6.863130 4.839230 46 H 4.579986 5.212764 6.172634 4.622234 3.727301 47 H 8.291492 8.764105 10.409928 8.611924 6.866477 48 H 7.059681 7.540729 8.549410 6.971554 6.150817 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633795 6.767490 0.000000 19 C 1.383884 2.789543 7.991175 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401581 4.185895 6.868503 4.128877 4.805703 22 C 6.651418 7.246889 1.368359 8.006968 8.521080 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910262 7.745739 1.475051 9.257616 9.116918 25 C 4.533757 4.154347 7.383652 5.130458 4.786737 26 C 9.125229 9.106565 2.508087 10.486766 10.473628 27 C 8.098382 7.515919 2.484280 9.394697 8.888351 28 C 10.321102 10.100869 3.778926 11.674085 11.479338 29 C 9.421820 8.687407 3.763702 10.699800 10.047175 30 C 10.453321 9.913221 4.266680 11.770252 11.286020 31 C 11.807303 11.138920 5.704640 13.108802 12.500375 32 H 2.765817 3.845684 4.315069 3.985489 4.810476 33 H 4.123062 4.471048 3.658251 5.449168 5.722677 34 H 2.942123 4.210401 4.678844 4.230095 5.210267 35 H 4.552826 3.775098 4.070737 5.569233 4.934520 36 H 3.383055 2.957970 5.335182 4.158147 3.802928 37 H 4.575427 4.589119 4.290365 5.533043 5.540164 38 H 3.962980 2.852508 4.917317 5.013078 4.166516 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334846 4.694030 7.093350 3.997026 5.205295 43 H 7.566873 8.281935 2.213609 8.913884 9.544525 44 H 5.408024 4.673710 8.124523 5.877108 5.189388 45 H 9.248776 9.498289 2.735457 10.613609 10.840180 46 H 7.329489 6.550656 2.673134 8.580922 7.912135 47 H 11.257244 11.134351 4.655282 12.619143 12.511492 48 H 9.760958 8.771236 4.633784 10.983295 10.096143 21 22 23 24 25 21 C 0.000000 22 C 6.836449 0.000000 23 C 4.756805 8.825567 0.000000 24 C 7.932632 2.536755 9.768172 0.000000 25 C 2.091380 7.701582 5.218104 8.161539 0.000000 26 C 9.016630 3.022849 11.071964 1.401331 9.327121 27 C 8.097732 3.766680 9.713789 1.400830 7.978438 28 C 10.092592 4.404629 12.174688 2.421930 10.200853 29 C 9.278278 4.948053 10.948612 2.421956 8.979525 30 C 10.209932 5.203198 12.118235 2.791769 10.042123 31 C 11.472107 6.616984 13.395281 4.229745 11.160848 32 H 4.769916 4.230656 4.837873 5.697190 5.924881 33 H 3.245933 3.816537 6.102169 4.690332 3.888580 34 H 2.642889 4.443019 5.188475 5.969747 4.134628 35 H 6.321165 4.869408 5.695661 4.862485 6.510625 36 H 5.984900 5.798556 4.303507 6.374880 6.461485 37 H 6.875302 4.678242 5.931030 5.331030 7.535736 38 H 3.771048 5.621920 5.057833 5.622012 3.251377 39 H 4.681299 7.217051 3.372359 7.354223 4.239344 40 H 4.580732 8.523514 2.163012 9.986181 5.828787 41 H 5.642730 9.388620 2.141469 9.781381 5.301378 42 H 1.081183 6.860271 4.882289 8.271624 3.152296 43 H 7.556073 1.079913 9.796079 2.941720 8.487502 44 H 3.135697 8.551167 5.751572 8.773855 1.080495 45 H 9.161660 2.727301 11.317061 2.161939 9.694095 46 H 7.452126 4.030748 8.802842 2.146602 7.216456 47 H 10.967247 5.068587 13.169403 3.406317 11.137805 48 H 9.607205 5.890283 11.100394 3.406658 9.083334 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805646 6.152136 8.075718 7.531143 8.391603 33 H 5.790959 4.968508 6.889992 6.212695 7.070249 34 H 7.000838 6.436865 8.232985 7.758036 8.565558 35 H 6.182790 4.661264 7.123087 5.844544 6.977064 36 H 7.650680 6.348491 8.708113 7.583900 8.677955 37 H 6.461648 5.534641 7.555196 6.775334 7.690785 38 H 6.961052 5.265420 7.823492 6.355152 7.558986 39 H 8.745036 6.945292 9.631410 8.024848 9.310726 40 H 11.157112 10.229992 12.392802 11.561929 12.577254 41 H 11.162613 9.422466 12.094654 10.502277 11.793804 42 H 9.285850 8.598171 10.441477 9.833443 10.689187 43 H 2.916429 4.304153 4.247114 5.302384 5.277115 44 H 9.946129 8.446753 10.719024 9.338842 10.440339 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395781 3.329851 0.000000 34 H 9.944192 2.562708 1.782589 0.000000 35 H 8.225651 3.061660 4.268064 4.699096 0.000000 36 H 9.962458 2.502751 4.747439 4.522418 1.777525 37 H 9.003390 2.488263 4.908818 4.831631 1.774765 38 H 8.739337 4.038688 2.567066 3.506804 3.449897 39 H 10.467709 4.299858 4.513671 4.670846 3.444434 40 H 13.942296 4.520555 6.127527 4.696463 6.455557 41 H 12.944063 5.784565 6.577343 6.217756 5.485603 42 H 11.998085 4.678510 3.636790 2.534849 6.707011 43 H 6.619226 5.166828 4.631545 5.204862 5.932001 44 H 11.470916 6.865007 4.778156 5.186414 7.124647 45 H 4.587409 6.826094 5.996127 7.005247 6.638265 46 H 4.600929 5.591823 4.464442 5.936722 3.820799 47 H 2.674192 8.951261 7.785030 9.073289 8.137840 48 H 2.673171 8.067464 6.698068 8.297805 6.072966 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962846 4.800756 0.000000 39 H 3.093367 4.631350 2.391059 0.000000 40 H 4.977898 6.202316 5.988732 4.955757 0.000000 41 H 4.459618 6.229427 4.725962 2.502005 4.297544 42 H 6.205838 6.991669 4.582252 5.346716 4.211645 43 H 6.842895 5.655458 6.600208 8.272010 9.364254 44 H 7.148112 8.296823 3.768509 4.600394 6.604061 45 H 7.950600 6.661355 7.481490 9.248912 11.196131 46 H 5.532110 4.945111 4.343770 5.923251 9.467851 47 H 9.688508 8.460777 8.857909 10.691077 13.300745 48 H 7.839225 7.199031 6.447367 8.003410 11.901984 41 42 43 44 45 41 H 0.000000 42 H 6.128445 0.000000 43 H 10.430952 7.511359 0.000000 44 H 5.504405 4.168696 9.340395 0.000000 45 H 11.600742 9.309084 2.267577 10.392405 0.000000 46 H 8.400499 8.019924 4.773718 7.653189 4.295278 47 H 13.147828 11.269345 4.703294 11.666456 2.461429 48 H 10.446694 10.252926 6.322233 9.328106 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557835596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2472 697. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000700 -0.000003121 -0.000001972 2 9 0.000000514 -0.000002438 -0.000000232 3 9 -0.000000371 0.000001263 0.000000468 4 8 -0.000000270 0.000001412 0.000000553 5 7 -0.000000125 -0.000001183 0.000003118 6 7 0.000000055 -0.000000234 -0.000001470 7 7 -0.000000358 0.000000337 0.000004110 8 7 -0.000000219 -0.000001281 0.000005164 9 7 -0.000000523 0.000002691 -0.000000936 10 6 -0.000000044 0.000000078 0.000000278 11 6 0.000000292 -0.000000475 -0.000001513 12 6 0.000000209 -0.000001396 0.000001403 13 6 -0.000000093 0.000000261 0.000000393 14 6 -0.000000028 0.000001059 -0.000002692 15 6 0.000000291 -0.000001073 -0.000001764 16 6 0.000000291 -0.000000825 0.000000059 17 6 -0.000000393 0.000001925 0.000000605 18 6 0.000000492 -0.000001049 -0.000001552 19 6 -0.000000045 -0.000000615 0.000000020 20 6 -0.000000482 0.000002251 0.000000617 21 6 0.000000327 -0.000001984 0.000003811 22 6 0.000000589 -0.000002766 -0.000001980 23 6 -0.000000073 0.000000970 0.000000645 24 6 0.000000140 -0.000000318 -0.000001517 25 6 -0.000000189 0.000000109 0.000005113 26 6 0.000000270 -0.000001131 -0.000001953 27 6 -0.000000153 0.000001346 -0.000000910 28 6 0.000000183 -0.000000337 -0.000001866 29 6 -0.000000359 0.000002127 -0.000000867 30 6 -0.000000223 0.000001211 -0.000001138 31 6 -0.000000242 0.000002194 -0.000001119 32 1 0.000000375 -0.000001461 -0.000001905 33 1 0.000000184 -0.000001455 0.000001629 34 1 0.000000404 -0.000002586 0.000001001 35 1 -0.000000250 0.000001984 -0.000002405 36 1 -0.000000153 0.000001482 -0.000002754 37 1 0.000000109 0.000000638 -0.000004043 38 1 -0.000000403 0.000001544 0.000001871 39 1 -0.000000624 0.000002932 0.000000775 40 1 0.000000339 -0.000001607 -0.000000017 41 1 -0.000000708 0.000003486 0.000000909 42 1 0.000000354 -0.000003181 0.000003395 43 1 0.000000856 -0.000003755 -0.000002015 44 1 -0.000000609 0.000001062 0.000006181 45 1 0.000000596 -0.000002432 -0.000002303 46 1 -0.000000324 0.000001971 -0.000000717 47 1 0.000000309 -0.000001011 -0.000002045 48 1 -0.000000618 0.000003384 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000055 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= -4.55D-12 DEPred=-1.92D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00264 0.00338 0.00471 0.00590 Eigenvalues --- 0.00934 0.00987 0.01335 0.01504 0.01514 Eigenvalues --- 0.01636 0.01849 0.01963 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02187 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02219 0.02240 0.02261 Eigenvalues --- 0.02273 0.02284 0.02300 0.02329 0.02483 Eigenvalues --- 0.02511 0.02754 0.02856 0.02969 0.04091 Eigenvalues --- 0.04889 0.05210 0.05370 0.05637 0.05708 Eigenvalues --- 0.05738 0.05858 0.06710 0.07070 0.07176 Eigenvalues --- 0.07881 0.08447 0.08852 0.09258 0.12393 Eigenvalues --- 0.14150 0.15073 0.15280 0.15957 0.15997 Eigenvalues --- 0.16000 0.16003 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16052 0.16103 0.16288 0.17301 Eigenvalues --- 0.17670 0.20264 0.20508 0.21269 0.22037 Eigenvalues --- 0.22475 0.22763 0.23074 0.23751 0.24111 Eigenvalues --- 0.24266 0.24600 0.24921 0.25003 0.25203 Eigenvalues --- 0.25564 0.25973 0.26415 0.26921 0.27942 Eigenvalues --- 0.28525 0.29367 0.30048 0.31212 0.31813 Eigenvalues --- 0.32561 0.33874 0.34094 0.34173 0.34562 Eigenvalues --- 0.34572 0.34588 0.34971 0.35125 0.35256 Eigenvalues --- 0.35466 0.35486 0.35537 0.35615 0.35683 Eigenvalues --- 0.35711 0.35765 0.35939 0.36194 0.36562 Eigenvalues --- 0.37417 0.40040 0.41152 0.42242 0.42540 Eigenvalues --- 0.43063 0.43562 0.44434 0.46015 0.46239 Eigenvalues --- 0.46465 0.46873 0.47350 0.47575 0.47670 Eigenvalues --- 0.48143 0.49342 0.49774 0.50532 0.52365 Eigenvalues --- 0.52931 0.53359 0.55336 0.56548 0.60566 Eigenvalues --- 0.63623 0.66100 1.29994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.71762185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35911 0.64089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 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3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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 0.000020 0.000004 NO Predicted change in Energy=-1.292662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757134 -1.551666 2.612931 2 9 0 -3.555100 -0.922799 1.741024 3 9 0 -6.939261 -0.986336 -1.489682 4 8 0 -0.783664 0.305890 -1.222791 5 7 0 -2.202655 2.004550 0.783891 6 7 0 1.568930 -1.037425 0.238780 7 7 0 -1.993811 2.742328 -0.326049 8 7 0 -3.828330 3.466541 0.764726 9 7 0 8.696015 0.782076 -1.730428 10 6 0 -1.506524 -0.179911 -0.117331 11 6 0 -0.867714 -1.538440 0.290334 12 6 0 -1.386788 0.833838 1.046037 13 6 0 -2.976341 -0.397637 -0.489754 14 6 0 -0.783185 -2.491327 -0.904686 15 6 0 0.498401 -1.350276 0.899345 16 6 0 -3.934560 -0.763536 0.453688 17 6 0 -3.420677 -0.238474 -1.802998 18 6 0 2.668654 -0.933056 1.066938 19 6 0 -5.270124 -0.967428 0.153970 20 6 0 -4.752585 -0.434099 -2.157528 21 6 0 -3.305228 2.438823 1.412666 22 6 0 2.415546 -1.174334 2.389862 23 6 0 -5.652264 -0.795296 -1.167864 24 6 0 3.973393 -0.574190 0.479871 25 6 0 -2.992457 3.607960 -0.292961 26 6 0 5.157642 -0.666648 1.223333 27 6 0 4.033523 -0.131407 -0.847778 28 6 0 6.374786 -0.316678 0.660814 29 6 0 5.246257 0.219568 -1.421610 30 6 0 6.420268 0.128637 -0.665907 31 6 0 7.680868 0.490583 -1.255532 32 1 0 -1.519944 -1.970055 1.056747 33 1 0 -0.342293 1.143728 1.130149 34 1 0 -1.717402 0.407337 1.992952 35 1 0 -0.124241 -2.073191 -1.666329 36 1 0 -1.773023 -2.650716 -1.338334 37 1 0 -0.383655 -3.455797 -0.584250 38 1 0 -1.025754 1.241037 -1.342350 39 1 0 -2.695443 0.037626 -2.559359 40 1 0 -5.980281 -1.247143 0.921839 41 1 0 -5.094475 -0.311552 -3.178027 42 1 0 -3.673138 1.985857 2.322843 43 1 0 3.094747 -1.143902 3.228893 44 1 0 -3.114150 4.364725 -1.054516 45 1 0 5.135023 -1.025812 2.246403 46 1 0 3.116506 -0.064170 -1.421056 47 1 0 7.289135 -0.391411 1.238447 48 1 0 5.289839 0.564425 -2.448583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739882 4.679107 0.000000 4 O 4.531815 4.239662 6.295431 0.000000 5 N 4.975179 3.363716 6.045657 2.987600 0.000000 6 N 2.561260 5.340933 8.682138 3.078212 4.876025 7 N 5.885889 4.488159 6.301940 2.864407 1.349036 8 N 7.044484 4.504900 5.881187 4.817669 2.186460 9 N 9.345424 12.847078 15.736808 9.505197 11.251545 10 C 3.802656 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115375 6.351138 2.387084 3.818173 12 C 3.569620 2.875823 6.369683 2.406256 1.450836 13 C 4.989717 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140480 6.364314 2.815247 5.007903 15 C 1.744671 4.161975 7.820405 2.981618 4.308584 16 C 5.224507 1.351514 3.585325 3.725909 3.281894 17 C 6.219245 3.611988 3.610803 2.754417 3.634106 18 C 2.535090 6.260161 9.942393 4.323927 5.695550 19 C 6.535723 2.337101 2.342641 4.862626 4.317270 20 C 7.373144 4.107494 2.352134 4.144111 4.593593 21 C 5.819573 3.386851 5.775945 4.225319 1.341499 22 C 1.715362 6.011063 10.129098 5.047502 5.832001 23 C 7.479766 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641351 11.096622 5.128664 6.699694 25 C 7.008950 4.998143 6.173893 4.080075 2.086701 26 C 4.698798 8.731867 12.401521 6.498344 7.842345 27 C 4.972762 8.057009 11.024742 4.851510 6.790771 28 C 6.074041 10.006842 13.503220 7.428255 8.886830 29 C 6.290232 9.421844 12.245231 6.033815 7.970990 30 C 6.756129 10.315368 13.431262 7.227598 8.942917 31 C 8.189865 11.714264 14.696404 8.466610 10.204674 32 H 2.789596 2.388900 6.068032 3.304289 4.042032 33 H 3.266884 3.868570 7.410849 2.536357 2.078908 34 H 3.216426 2.282513 6.429532 3.350098 2.061162 35 H 4.400100 4.970337 6.903402 2.508304 5.191469 36 H 4.818931 3.955242 5.429833 3.119888 5.134191 37 H 3.892183 4.677718 7.063570 3.836409 5.915738 38 H 5.159664 4.537287 6.320796 0.973346 2.547341 39 H 6.418623 4.489401 4.494742 2.348036 3.910108 40 H 6.953078 2.580265 2.608275 5.832339 4.986280 41 H 8.325528 5.190410 2.590189 4.773601 5.424366 42 H 5.676753 2.968623 5.834110 4.872665 2.128624 43 H 2.451553 6.817852 11.089233 6.079593 6.629724 44 H 7.964966 5.997282 6.592017 4.683334 3.127457 45 H 4.424565 8.705416 12.639155 6.988533 8.072394 46 H 4.904317 7.432787 10.098195 3.922701 6.118404 47 H 6.775133 10.868873 14.499789 8.468413 9.800068 48 H 7.116332 9.899374 12.364273 6.201359 8.286152 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049309 2.253827 0.000000 9 N 7.614703 10.958433 13.049574 0.000000 10 C 3.212563 2.969931 4.411964 10.373973 0.000000 11 C 2.488154 4.469116 5.834393 10.046552 1.555593 12 C 3.590204 2.427639 3.601582 10.458220 1.547724 13 C 4.647535 3.294168 4.151082 11.797241 1.531818 14 C 2.992289 5.402923 6.896089 10.062418 2.546721 15 C 1.296247 4.945920 6.476146 8.869245 2.534385 16 C 5.514491 4.082349 4.242827 12.910876 2.561648 17 C 5.450079 3.619738 4.526204 12.159812 2.551252 18 C 1.380626 6.098150 7.852299 6.862654 4.404750 19 C 6.839939 4.972618 4.702326 14.200872 3.854669 20 C 6.787331 4.588555 4.960727 13.510232 3.842386 21 C 6.100798 2.198877 1.322750 12.516137 3.526187 22 C 2.315741 6.492984 7.947628 7.761999 4.759992 23 C 7.360905 5.158266 5.022439 14.445681 4.320819 24 C 2.460518 6.874323 8.790651 5.387768 5.526445 25 C 6.532121 1.322009 1.355502 12.110834 4.072691 26 C 3.739742 8.072483 9.901579 4.831520 6.815086 27 C 2.841776 6.697709 8.795120 4.832428 5.588204 28 C 4.877893 8.964644 10.882424 3.509046 7.920812 29 C 4.226068 7.744879 9.882866 3.508934 6.889178 30 C 5.070861 8.817234 10.872998 2.596000 7.951740 31 C 6.474840 9.976658 12.058168 1.158023 9.281877 32 H 3.328665 4.933885 5.913586 10.941133 2.140853 33 H 3.033931 2.720946 4.204932 9.487081 2.159551 34 H 3.995552 3.302476 3.914498 11.065407 2.200596 35 H 2.751196 5.336746 7.093584 9.271116 2.809734 36 H 4.032201 5.491665 6.787340 11.024452 2.768888 37 H 3.215353 6.409058 7.848840 10.085322 3.494321 38 H 3.797861 2.055207 4.152959 9.740331 1.936726 39 H 5.212503 3.577062 4.908201 11.445813 2.724766 40 H 7.582951 5.776248 5.184052 15.051443 4.715226 41 H 7.523459 5.203276 5.605570 13.909320 4.717900 42 H 6.400221 3.226300 2.155050 13.071879 3.916531 43 H 3.358605 7.323510 8.675096 7.725184 5.770457 44 H 7.265472 2.101903 2.150913 12.360106 4.910855 45 H 4.092395 8.463844 10.135004 5.635983 7.100206 46 H 2.469265 5.932184 8.091620 5.651794 4.804737 47 H 5.842723 9.921747 11.777362 3.488639 8.902049 48 H 4.861379 7.893033 10.093991 3.487858 7.223526 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902099 3.060333 0.000000 15 C 1.507505 2.888912 3.861470 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842083 4.493776 17 C 3.548178 3.661087 1.395485 3.583109 4.888552 18 C 3.670899 4.423682 5.880130 4.269742 2.216338 19 C 4.441381 4.372716 2.449588 4.855476 5.829069 20 C 4.722692 4.816543 2.436769 4.643052 6.144649 21 C 4.797888 2.528004 3.431163 6.003099 5.393363 22 C 3.914127 4.505149 6.161809 4.777070 2.434757 23 C 5.056730 5.074418 2.789001 5.162723 6.512452 24 C 4.939840 5.570873 7.019270 5.312010 3.585224 25 C 5.598232 3.473736 4.010461 6.515856 6.179950 26 C 6.159174 6.716581 8.316773 6.568968 4.720258 27 C 5.224669 5.822199 7.024048 5.364059 4.127368 28 C 7.354167 7.855834 9.421993 7.643065 5.971359 29 C 6.588018 7.103794 8.298218 6.631013 5.513019 30 C 7.537123 8.023602 9.412984 7.668831 6.301246 31 C 8.921037 9.361487 10.721542 8.980817 7.721405 32 H 1.095026 2.807073 2.642963 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189100 2.641986 34 H 2.721567 1.089888 2.897713 4.203726 3.032319 35 H 2.160379 4.171543 3.510880 1.090479 2.737329 36 H 2.170091 4.239872 2.691547 1.092352 3.443503 37 H 2.162283 4.697349 4.010398 1.092020 2.722554 38 H 3.227403 2.449602 2.686441 3.765758 3.750087 39 H 3.734344 3.917322 2.133453 3.576349 4.908110 40 H 5.159650 5.044411 3.426063 5.647476 6.479542 41 H 5.603596 5.735990 3.423553 5.339168 6.998869 42 H 4.941879 2.860904 3.751968 6.230083 5.527917 43 H 4.948928 5.362878 7.158446 5.825838 3.494337 44 H 6.457744 4.456822 4.797712 7.243016 7.037708 45 H 6.334181 6.887176 8.583436 6.863110 4.839225 46 H 4.579993 5.212736 6.172626 4.622263 3.727305 47 H 8.291489 8.764126 10.409934 8.611911 6.866475 48 H 7.059686 7.540710 8.549404 6.971575 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633795 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401588 4.185898 6.868505 4.128884 4.805707 22 C 6.651419 7.246890 1.368359 8.006969 8.521081 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745739 1.475051 9.257616 9.116918 25 C 4.533764 4.154351 7.383652 5.130466 4.786743 26 C 9.125233 9.106567 2.508086 10.486769 10.473629 27 C 8.098379 7.515917 2.484279 9.394694 8.888350 28 C 10.321105 10.100871 3.778926 11.674087 11.479340 29 C 9.421817 8.687405 3.763702 10.699798 10.047174 30 C 10.453321 9.913221 4.266679 11.770252 11.286021 31 C 11.807304 11.138921 5.704639 13.108802 12.500376 32 H 2.765816 3.845686 4.315068 3.985489 4.810478 33 H 4.123062 4.471049 3.658254 5.449167 5.722678 34 H 2.942120 4.210398 4.678850 4.230091 5.210263 35 H 4.552823 3.775097 4.070739 5.569229 4.934518 36 H 3.383051 2.957971 5.335182 4.158143 3.802928 37 H 4.575425 4.589120 4.290365 5.533040 5.540164 38 H 3.962981 2.852509 4.917316 5.013080 4.166518 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334853 4.694032 7.093354 3.997032 5.205297 43 H 7.566875 8.281936 2.213608 8.913886 9.544526 44 H 5.408032 4.673716 8.124523 5.877118 5.189395 45 H 9.248781 9.498292 2.735456 10.613613 10.840181 46 H 7.329482 6.550651 2.673134 8.580918 7.912132 47 H 11.257249 11.134355 4.655281 12.619147 12.511495 48 H 9.760953 8.771233 4.633783 10.983291 10.096141 21 22 23 24 25 21 C 0.000000 22 C 6.836452 0.000000 23 C 4.756810 8.825568 0.000000 24 C 7.932633 2.536754 9.768172 0.000000 25 C 2.091380 7.701582 5.218111 8.161538 0.000000 26 C 9.016649 3.022850 11.071966 1.401331 9.327139 27 C 8.097713 3.766677 9.713787 1.400830 7.978413 28 C 10.092608 4.404630 12.174690 2.421930 10.200868 29 C 9.278260 4.948051 10.948611 2.421955 8.979501 30 C 10.209931 5.203197 12.118236 2.791769 10.042119 31 C 11.472106 6.616983 13.395282 4.229745 11.160844 32 H 4.769919 4.230656 4.837874 5.697189 5.924884 33 H 3.245932 3.816538 6.102169 4.690335 3.888579 34 H 2.642889 4.443026 5.188470 5.969753 4.134628 35 H 6.321167 4.869409 5.695657 4.862487 6.510627 36 H 5.984903 5.798556 4.303505 6.374882 6.461489 37 H 6.875305 4.678241 5.931029 5.331030 7.535739 38 H 3.771048 5.621919 5.057834 5.622011 3.251378 39 H 4.681300 7.217052 3.372359 7.354223 4.239346 40 H 4.580739 8.523515 2.163012 9.986181 5.828795 41 H 5.642733 9.388620 2.141469 9.781381 5.301382 42 H 1.081183 6.860275 4.882293 8.271627 3.152296 43 H 7.556075 1.079913 9.796080 2.941718 8.487502 44 H 3.135697 8.551167 5.751581 8.773853 1.080495 45 H 9.161694 2.727305 11.317063 2.161939 9.694129 46 H 7.452088 4.030745 8.802839 2.146602 7.216409 47 H 10.967274 5.068589 13.169406 3.406317 11.137832 48 H 9.607174 5.890280 11.100392 3.406658 9.083294 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805642 6.152140 8.075715 7.531146 8.391603 33 H 5.790978 4.968493 6.890008 6.212683 7.070251 34 H 7.000856 6.436856 8.233000 7.758030 8.565563 35 H 6.182782 4.661282 7.123082 5.844560 6.977069 36 H 7.650671 6.348506 8.708106 7.583913 8.677959 37 H 6.461631 5.534661 7.555183 6.775352 7.690787 38 H 6.961062 5.265405 7.823500 6.355140 7.558985 39 H 8.745038 6.945290 9.631412 8.024846 9.310726 40 H 11.157114 10.229989 12.392804 11.561926 12.577254 41 H 11.162614 9.422465 12.094655 10.502277 11.793804 42 H 9.285869 8.598154 10.441493 9.833428 10.689187 43 H 2.916432 4.304148 4.247115 5.302379 5.277112 44 H 9.946147 8.446725 10.719039 9.338816 10.440335 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395784 3.329848 0.000000 34 H 9.944197 2.562705 1.782589 0.000000 35 H 8.225656 3.061660 4.268067 4.699096 0.000000 36 H 9.962463 2.502750 4.747440 4.522415 1.777525 37 H 9.003392 2.488263 4.908819 4.831630 1.774765 38 H 8.739336 4.038688 2.567068 3.506804 3.449898 39 H 10.467710 4.299860 4.513672 4.670844 3.444434 40 H 13.942296 4.520554 6.127525 4.696459 6.455553 41 H 12.944064 5.784567 6.577344 6.217752 5.485601 42 H 11.998085 4.678513 3.636788 2.534849 6.707013 43 H 6.619223 5.166828 4.631545 5.204869 5.932002 44 H 11.470911 6.865009 4.778156 5.186413 7.124649 45 H 4.587410 6.826086 5.996158 7.005275 6.638248 46 H 4.600929 5.591830 4.464409 5.936702 3.820833 47 H 2.674192 8.951257 7.785054 9.073311 8.137829 48 H 2.673171 8.067469 6.698046 8.297791 6.072990 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962849 4.800757 0.000000 39 H 3.093370 4.631352 2.391060 0.000000 40 H 4.977893 6.202312 5.988734 4.955757 0.000000 41 H 4.459619 6.229428 4.725964 2.502005 4.297544 42 H 6.205840 6.991672 4.582252 5.346717 4.211652 43 H 6.842896 5.655457 6.600206 8.272010 9.364255 44 H 7.148117 8.296826 3.768510 4.600397 6.604070 45 H 7.950581 6.661324 7.481505 9.248915 11.196135 46 H 5.532138 4.945150 4.343740 5.923246 9.467846 47 H 9.688496 8.460756 8.857922 10.691080 13.300749 48 H 7.839247 7.199060 6.447346 8.003406 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.430952 7.511363 0.000000 44 H 5.504412 4.168696 9.340393 0.000000 45 H 11.600742 9.309118 2.267589 10.392439 0.000000 46 H 8.400497 8.019890 4.773710 7.653139 4.295278 47 H 13.147829 11.269372 4.703298 11.666484 2.461430 48 H 10.446693 10.252898 6.322226 9.328062 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555022211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2540 2080. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000745 -0.000003140 -0.000002020 2 9 0.000000502 -0.000002444 -0.000000187 3 9 -0.000000259 0.000001272 0.000000522 4 8 -0.000000272 0.000001407 0.000000657 5 7 0.000000082 -0.000001156 0.000003265 6 7 0.000000028 -0.000000158 -0.000001567 7 7 -0.000000252 0.000000400 0.000003859 8 7 -0.000000066 -0.000001386 0.000005213 9 7 -0.000000450 0.000002744 -0.000000977 10 6 -0.000000031 0.000000027 0.000000170 11 6 0.000000241 -0.000000498 -0.000001564 12 6 0.000000179 -0.000001485 0.000001452 13 6 -0.000000008 0.000000349 0.000000285 14 6 -0.000000018 0.000001048 -0.000002745 15 6 0.000000339 -0.000001102 -0.000001609 16 6 0.000000076 -0.000000884 0.000000097 17 6 -0.000000405 0.000001920 0.000000591 18 6 0.000000259 -0.000001117 -0.000001689 19 6 0.000000137 -0.000000618 0.000000206 20 6 -0.000000501 0.000002251 0.000000694 21 6 -0.000000051 -0.000001938 0.000003824 22 6 0.000000595 -0.000002800 -0.000001795 23 6 -0.000000218 0.000000994 0.000000375 24 6 0.000000197 -0.000000303 -0.000001490 25 6 -0.000000346 0.000000135 0.000005195 26 6 0.000000471 -0.000001084 -0.000001836 27 6 -0.000000151 0.000001333 -0.000001131 28 6 0.000000171 -0.000000258 -0.000001944 29 6 -0.000000119 0.000002079 -0.000000773 30 6 -0.000000115 0.000001294 -0.000001302 31 6 -0.000000617 0.000002029 -0.000000912 32 1 0.000000385 -0.000001429 -0.000001930 33 1 0.000000190 -0.000001441 0.000001572 34 1 0.000000435 -0.000002564 0.000001034 35 1 -0.000000247 0.000001992 -0.000002389 36 1 -0.000000124 0.000001489 -0.000002732 37 1 0.000000106 0.000000662 -0.000004027 38 1 -0.000000431 0.000001531 0.000001872 39 1 -0.000000608 0.000002923 0.000000783 40 1 0.000000295 -0.000001606 -0.000000038 41 1 -0.000000711 0.000003483 0.000000915 42 1 0.000000427 -0.000003143 0.000003375 43 1 0.000000856 -0.000003757 -0.000001997 44 1 -0.000000564 0.000001032 0.000006169 45 1 0.000000571 -0.000002352 -0.000002312 46 1 -0.000000351 0.000001908 -0.000000706 47 1 0.000000269 -0.000000954 -0.000002037 48 1 -0.000000642 0.000003312 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001691 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 0.000000063 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= -1.86D-11 DEPred=-1.29D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00030 0.00282 0.00426 0.00512 0.00621 Eigenvalues --- 0.00933 0.00987 0.01378 0.01512 0.01560 Eigenvalues --- 0.01637 0.01850 0.01962 0.02093 0.02113 Eigenvalues --- 0.02149 0.02155 0.02186 0.02195 0.02200 Eigenvalues --- 0.02203 0.02213 0.02218 0.02240 0.02272 Eigenvalues --- 0.02276 0.02284 0.02305 0.02333 0.02500 Eigenvalues --- 0.02531 0.02786 0.02842 0.02973 0.04089 Eigenvalues --- 0.04890 0.05259 0.05373 0.05640 0.05715 Eigenvalues --- 0.05756 0.05841 0.06747 0.07244 0.07419 Eigenvalues --- 0.07898 0.08462 0.08955 0.09272 0.12529 Eigenvalues --- 0.14275 0.15114 0.15543 0.15960 0.15996 Eigenvalues --- 0.16000 0.16002 0.16008 0.16009 0.16017 Eigenvalues --- 0.16048 0.16057 0.16103 0.16294 0.17321 Eigenvalues --- 0.17762 0.20339 0.20460 0.21374 0.22049 Eigenvalues --- 0.22485 0.22781 0.23163 0.23793 0.24124 Eigenvalues --- 0.24276 0.24740 0.24920 0.25004 0.25217 Eigenvalues --- 0.25585 0.25985 0.26432 0.27023 0.28013 Eigenvalues --- 0.28668 0.29408 0.30137 0.31329 0.31811 Eigenvalues --- 0.32643 0.33887 0.34150 0.34306 0.34566 Eigenvalues --- 0.34576 0.34675 0.34985 0.35106 0.35367 Eigenvalues --- 0.35468 0.35489 0.35559 0.35624 0.35695 Eigenvalues --- 0.35719 0.35792 0.35944 0.36227 0.36638 Eigenvalues --- 0.37435 0.40047 0.41450 0.42334 0.42616 Eigenvalues --- 0.43086 0.43575 0.44560 0.46029 0.46312 Eigenvalues --- 0.46542 0.47007 0.47375 0.47570 0.47682 Eigenvalues --- 0.48153 0.49518 0.49873 0.50760 0.52473 Eigenvalues --- 0.52939 0.53439 0.55350 0.56590 0.60738 Eigenvalues --- 0.64044 0.66190 1.30156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.01635798D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25696 0.74304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 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R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 -0.00000 1.87171 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 0.00000 1.88201 A21 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 -0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 -0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 -0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 -0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 -0.00000 0.00000 2.11471 A50 2.12630 -0.00000 -0.00000 0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 -0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 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0.00001 0.00000 -0.82039 D7 1.30179 -0.00000 -0.00000 0.00000 0.00000 1.30180 D8 3.02893 -0.00000 -0.00000 -0.00001 -0.00001 3.02892 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02002 -0.00000 0.00000 -0.00001 -0.00001 -1.02003 D11 1.05719 -0.00000 -0.00000 -0.00001 -0.00001 1.05718 D12 3.12665 -0.00000 -0.00000 -0.00001 -0.00001 3.12664 D13 1.96621 -0.00000 -0.00000 -0.00002 -0.00002 1.96618 D14 -2.23977 -0.00000 -0.00001 -0.00002 -0.00002 -2.23980 D15 -0.17031 -0.00000 -0.00001 -0.00002 -0.00002 -0.17033 D16 -0.01991 0.00000 -0.00000 -0.00000 -0.00000 -0.01991 D17 3.12876 0.00000 0.00000 -0.00000 0.00000 3.12876 D18 -3.01903 0.00000 0.00000 0.00001 0.00001 -3.01902 D19 0.12964 0.00000 0.00000 0.00001 0.00001 0.12966 D20 -0.00438 -0.00000 -0.00000 0.00000 0.00000 -0.00438 D21 3.14007 -0.00000 -0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D23 -3.13485 -0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 -0.00000 0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 0.00000 0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 -0.00000 0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D48 -3.04226 -0.00000 0.00000 -0.00001 -0.00000 -3.04227 D49 0.10070 -0.00000 0.00000 -0.00001 -0.00001 0.10070 D50 1.18266 -0.00000 0.00000 -0.00001 -0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 -0.00001 -0.00001 -1.95756 D52 -0.93613 0.00000 0.00000 -0.00000 -0.00000 -0.93614 D53 2.20683 0.00000 0.00000 -0.00001 -0.00001 2.20682 D54 1.10635 -0.00000 0.00000 0.00000 0.00000 1.10636 D55 -0.99474 -0.00000 0.00000 0.00000 0.00000 -0.99474 D56 -3.08719 -0.00000 0.00000 0.00000 0.00000 -3.08718 D57 -1.06254 0.00000 0.00000 0.00000 0.00000 -1.06254 D58 3.11956 0.00000 0.00000 0.00000 0.00000 3.11956 D59 1.02711 0.00000 0.00000 0.00000 0.00000 1.02711 D60 -3.12855 -0.00000 0.00000 0.00000 0.00000 -3.12855 D61 1.05355 -0.00000 0.00000 0.00000 0.00000 1.05355 D62 -1.03890 -0.00000 0.00000 0.00000 0.00000 -1.03890 D63 1.86195 -0.00000 -0.00000 0.00000 -0.00000 1.86195 D64 -1.28269 -0.00000 -0.00000 -0.00000 -0.00000 -1.28269 D65 -2.25687 -0.00000 -0.00000 0.00000 -0.00000 -2.25687 D66 0.88167 -0.00000 -0.00000 -0.00000 -0.00000 0.88167 D67 -0.17294 -0.00000 -0.00000 0.00000 -0.00000 -0.17294 D68 2.96560 -0.00000 -0.00000 -0.00000 -0.00000 2.96560 D69 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D70 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D71 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 0.00000 -0.00000 0.00000 0.00000 -0.00236 D73 3.14035 0.00000 -0.00000 0.00000 0.00000 3.14035 D74 0.00757 -0.00000 -0.00000 0.00000 0.00000 0.00758 D75 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D77 3.13599 0.00000 -0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 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 0.000017 0.000004 NO Predicted change in Energy=-2.745022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551660 2.612936 2 9 0 -3.555104 -0.922815 1.741019 3 9 0 -6.939253 -0.986336 -1.489700 4 8 0 -0.783660 0.305902 -1.222777 5 7 0 -2.202663 2.004551 0.783904 6 7 0 1.568932 -1.037420 0.238783 7 7 0 -1.993806 2.742339 -0.326027 8 7 0 -3.828355 3.466525 0.764718 9 7 0 8.696017 0.782057 -1.730445 10 6 0 -1.506523 -0.179905 -0.117322 11 6 0 -0.867713 -1.538435 0.290341 12 6 0 -1.386796 0.833840 1.046051 13 6 0 -2.976339 -0.397634 -0.489752 14 6 0 -0.783186 -2.491320 -0.904680 15 6 0 0.498404 -1.350270 0.899350 16 6 0 -3.934560 -0.763543 0.453682 17 6 0 -3.420671 -0.238460 -1.802996 18 6 0 2.668657 -0.933053 1.066938 19 6 0 -5.270122 -0.967436 0.153959 20 6 0 -4.752577 -0.434087 -2.157534 21 6 0 -3.305253 2.438808 1.412661 22 6 0 2.415552 -1.174331 2.389863 23 6 0 -5.652257 -0.795294 -1.167876 24 6 0 3.973396 -0.574190 0.479869 25 6 0 -2.992462 3.607960 -0.292952 26 6 0 5.157644 -0.666630 1.223334 27 6 0 4.033527 -0.131430 -0.847788 28 6 0 6.374788 -0.316665 0.660812 29 6 0 5.246260 0.219540 -1.421624 30 6 0 6.420270 0.128627 -0.665917 31 6 0 7.680870 0.490568 -1.255546 32 1 0 -1.519940 -1.970050 1.056755 33 1 0 -0.342302 1.143731 1.130169 34 1 0 -1.717414 0.407335 1.992962 35 1 0 -0.124242 -2.073184 -1.666323 36 1 0 -1.773023 -2.650708 -1.338326 37 1 0 -0.383656 -3.455791 -0.584245 38 1 0 -1.025749 1.241050 -1.342332 39 1 0 -2.695434 0.037649 -2.559353 40 1 0 -5.980281 -1.247160 0.921822 41 1 0 -5.094463 -0.311532 -3.178032 42 1 0 -3.673175 1.985831 2.322827 43 1 0 3.094754 -1.143902 3.228892 44 1 0 -3.114149 4.364730 -1.054504 45 1 0 5.135025 -1.025774 2.246411 46 1 0 3.116511 -0.064207 -1.421069 47 1 0 7.289136 -0.391384 1.238448 48 1 0 5.289843 0.564379 -2.448603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739890 4.679108 0.000000 4 O 4.531809 4.239662 6.295432 0.000000 5 N 4.975182 3.363724 6.045656 2.987599 0.000000 6 N 2.561260 5.340936 8.682136 3.078207 4.876031 7 N 5.885885 4.488171 6.301952 2.864410 1.349036 8 N 7.044491 4.504901 5.881161 4.817659 2.186460 9 N 9.345424 12.847086 15.736799 9.505194 11.251563 10 C 3.802655 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115369 6.351139 2.387084 3.818173 12 C 3.569622 2.875826 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140466 6.364306 2.815251 5.007903 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754417 3.634101 18 C 2.535090 6.260167 9.942393 4.323921 5.695559 19 C 6.535731 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819582 3.386850 5.775921 4.225311 1.341499 22 C 1.715362 6.011072 10.129103 5.047496 5.832007 23 C 7.479773 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641358 11.096620 5.128659 6.699705 25 C 7.008950 4.998152 6.173890 4.080070 2.086701 26 C 4.698798 8.731873 12.401519 6.498335 7.842348 27 C 4.972763 8.057017 11.024736 4.851511 6.790795 28 C 6.074041 10.006849 13.503216 7.428248 8.886837 29 C 6.290233 9.421852 12.245224 6.033816 7.971015 30 C 6.756129 10.315375 13.431256 7.227595 8.942934 31 C 8.189865 11.714272 14.696397 8.466607 10.204692 32 H 2.789596 2.388893 6.068037 3.304290 4.042030 33 H 3.266879 3.868572 7.410848 2.536358 2.078908 34 H 3.216434 2.282515 6.429530 3.350099 2.061162 35 H 4.400099 4.970326 6.903391 2.508309 5.191471 36 H 4.818932 3.955224 5.429823 3.119893 5.134188 37 H 3.892184 4.677703 7.063562 3.836413 5.915738 38 H 5.159657 4.537290 6.320799 0.973346 2.547340 39 H 6.418624 4.489401 4.494741 2.348037 3.910101 40 H 6.953088 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424360 42 H 5.676769 2.968613 5.834073 4.872656 2.128624 43 H 2.451552 6.817863 11.089240 6.079587 6.629733 44 H 7.964964 5.997293 6.592020 4.683330 3.127458 45 H 4.424564 8.705421 12.639156 6.988522 8.072389 46 H 4.904319 7.432796 10.098189 3.922707 6.118438 47 H 6.775133 10.868879 14.499786 8.468403 9.800069 48 H 7.116333 9.899382 12.364264 6.201363 8.286185 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049314 2.253827 0.000000 9 N 7.614703 10.958441 13.049601 0.000000 10 C 3.212564 2.969935 4.411955 10.373976 0.000000 11 C 2.488154 4.469119 5.834386 10.046551 1.555593 12 C 3.590212 2.427639 3.601581 10.458237 1.547724 13 C 4.647534 3.294177 4.151066 11.797240 1.531818 14 C 2.992288 5.402928 6.896076 10.062414 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514491 4.082362 4.242817 12.910878 2.561648 17 C 5.450077 3.619743 4.526177 12.159804 2.551252 18 C 1.380626 6.098149 7.852311 6.862654 4.404751 19 C 6.839938 4.972632 4.702311 14.200872 3.854669 20 C 6.787328 4.588563 4.960697 13.510222 3.842387 21 C 6.100806 2.198877 1.322750 12.516167 3.526179 22 C 2.315741 6.492981 7.947642 7.761999 4.759993 23 C 7.360903 5.158277 5.022414 14.445674 4.320819 24 C 2.460518 6.874325 8.790667 5.387768 5.526447 25 C 6.532122 1.322008 1.355502 12.110849 4.072688 26 C 3.739743 8.072474 9.901589 4.831520 6.815085 27 C 2.841774 6.697726 8.795148 4.832428 5.588210 28 C 4.877894 8.964638 10.882437 3.509046 7.920812 29 C 4.226067 7.744896 9.882896 3.508934 6.889184 30 C 5.070861 8.817239 10.873022 2.595999 7.951743 31 C 6.474840 9.976665 12.058194 1.158023 9.281880 32 H 3.328665 4.933887 5.913578 10.941132 2.140853 33 H 3.033942 2.720942 4.204937 9.487103 2.159551 34 H 3.995564 3.302476 3.914499 11.065429 2.200596 35 H 2.751195 5.336753 7.093574 9.271110 2.809735 36 H 4.032200 5.491671 6.787321 11.024447 2.768888 37 H 3.215353 6.409063 7.848829 10.085316 3.494321 38 H 3.797857 2.055208 4.152951 9.740330 1.936726 39 H 5.212500 3.577062 4.908171 11.445802 2.724767 40 H 7.582951 5.776263 5.184043 15.051444 4.715226 41 H 7.523455 5.203281 5.605535 13.909305 4.717900 42 H 6.400233 3.226300 2.155050 13.071917 3.916519 43 H 3.358605 7.323508 8.675116 7.725186 5.770459 44 H 7.265470 2.101903 2.150913 12.360116 4.910853 45 H 4.092398 8.463826 10.135005 5.635983 7.100203 46 H 2.469261 5.932214 8.091656 5.651793 4.804747 47 H 5.842724 9.921734 11.777371 3.488639 8.902048 48 H 4.861377 7.893060 10.094029 3.487858 7.223533 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842073 4.493777 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423691 5.880130 4.269741 2.216338 19 C 4.441379 4.372716 2.449588 4.855465 5.829071 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797881 2.528004 3.431146 6.003087 5.393367 22 C 3.914127 4.505156 6.161812 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162716 6.512454 24 C 4.939840 5.570886 7.019270 5.312008 3.585225 25 C 5.598229 3.473735 4.010458 6.515852 6.179950 26 C 6.159175 6.716586 8.316772 6.568972 4.720259 27 C 5.224667 5.822222 7.024049 5.364050 4.127367 28 C 7.354168 7.855842 9.421991 7.643067 5.971359 29 C 6.588017 7.103817 8.298218 6.631004 5.513018 30 C 7.537123 8.023618 9.412983 7.668827 6.301246 31 C 8.921036 9.361504 10.721541 8.980813 7.721405 32 H 1.095026 2.807069 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897712 4.203726 3.032328 35 H 2.160379 4.171547 3.510875 1.090479 2.737329 36 H 2.170091 4.239870 2.691540 1.092352 3.443503 37 H 2.162283 4.697349 4.010394 1.092020 2.722554 38 H 3.227403 2.449602 2.686443 3.765762 3.750083 39 H 3.734349 3.917319 2.133454 3.576356 4.908110 40 H 5.159648 5.044413 3.426063 5.647463 6.479544 41 H 5.603599 5.735987 3.423553 5.339169 6.998870 42 H 4.941869 2.860904 3.751945 6.230066 5.527923 43 H 4.948927 5.362886 7.158449 5.825836 3.494337 44 H 6.457742 4.456822 4.797712 7.243015 7.037706 45 H 6.334184 6.887174 8.583435 6.863119 4.839228 46 H 4.579990 5.212767 6.172628 4.622247 3.727303 47 H 8.291490 8.764130 10.409931 8.611916 6.866476 48 H 7.059684 7.540738 8.549405 6.971562 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767488 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401576 4.185873 6.868521 4.128867 4.805680 22 C 6.651425 7.246890 1.368359 8.006976 8.521082 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910265 7.745735 1.475051 9.257618 9.116914 25 C 4.533768 4.154340 7.383656 5.130470 4.786733 26 C 9.125235 9.106563 2.508086 10.486770 10.473625 27 C 8.098382 7.515912 2.484280 9.394695 8.888343 28 C 10.321107 10.100865 3.778926 11.674088 11.479334 29 C 9.421820 8.687399 3.763702 10.699798 10.047165 30 C 10.453324 9.913215 4.266680 11.770252 11.286013 31 C 11.807306 11.138913 5.704639 13.108802 12.500367 32 H 2.765816 3.845693 4.315068 3.985491 4.810485 33 H 4.123062 4.471048 3.658265 5.449168 5.722676 34 H 2.942120 4.210396 4.678865 4.230090 5.210261 35 H 4.552813 3.775094 4.070737 5.569218 4.934512 36 H 3.383035 2.957972 5.335181 4.158127 3.802926 37 H 4.575414 4.589121 4.290365 5.533029 5.540163 38 H 3.962984 2.852510 4.917310 5.013083 4.166519 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334828 4.694001 7.093376 3.997001 5.205261 43 H 7.566883 8.281937 2.213608 8.913894 9.544528 44 H 5.408039 4.673709 8.124522 5.877125 5.189390 45 H 9.248784 9.498288 2.735456 10.613616 10.840179 46 H 7.329486 6.550647 2.673134 8.580918 7.912126 47 H 11.257251 11.134349 4.655281 12.619149 12.511489 48 H 9.760955 8.771226 4.633784 10.983290 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756786 8.825572 0.000000 24 C 7.932654 2.536755 9.768170 0.000000 25 C 2.091380 7.701586 5.218108 8.161545 0.000000 26 C 9.016663 3.022849 11.071965 1.401331 9.327136 27 C 8.097743 3.766679 9.713783 1.400830 7.978433 28 C 10.092626 4.404629 12.174687 2.421930 10.200869 29 C 9.278292 4.948052 10.948606 2.421956 8.979523 30 C 10.209958 5.203197 12.118231 2.791769 10.042131 31 C 11.472135 6.616984 13.395276 4.229745 11.160857 32 H 4.769910 4.230655 4.837879 5.697189 5.924882 33 H 3.245937 3.816543 6.102168 4.690351 3.888580 34 H 2.642890 4.443040 5.188468 5.969771 4.134629 35 H 6.321159 4.869408 5.695648 4.862485 6.510625 36 H 5.984884 5.798555 4.303495 6.374880 6.461483 37 H 6.875294 4.678241 5.931022 5.331028 7.535735 38 H 3.771041 5.621912 5.057837 5.622007 3.251373 39 H 4.681275 7.217050 3.372359 7.354217 4.239330 40 H 4.580727 8.523524 2.163012 9.986185 5.828802 41 H 5.642703 9.388621 2.141469 9.781375 5.301369 42 H 1.081183 6.860300 4.882257 8.271654 3.152297 43 H 7.556097 1.079913 9.796086 2.941719 8.487508 44 H 3.135697 8.551167 5.751583 8.773854 1.080495 45 H 9.161701 2.727303 11.317063 2.161939 9.694116 46 H 7.452125 4.030747 8.802834 2.146602 7.216440 47 H 10.967288 5.068588 13.169403 3.406316 11.137827 48 H 9.607212 5.890282 11.100385 3.406659 9.083325 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805644 6.152138 8.075716 7.531145 8.391602 33 H 5.790983 4.968523 6.890018 6.212713 7.070272 34 H 7.000868 6.436882 8.233015 7.758056 8.565584 35 H 6.182785 4.661271 7.123083 5.844550 6.977065 36 H 7.650674 6.348497 8.708108 7.583904 8.677955 37 H 6.461638 5.534649 7.555187 6.775340 7.690783 38 H 6.961051 5.265410 7.823490 6.355145 7.558983 39 H 8.745031 6.945283 9.631403 8.024838 9.310717 40 H 11.157118 10.229991 12.392807 11.561928 12.577257 41 H 11.162608 9.422455 12.094646 10.502264 11.793793 42 H 9.285893 8.598189 10.441521 9.833465 10.689221 43 H 2.916431 4.304151 4.247115 5.302382 5.277114 44 H 9.946139 8.446742 10.719034 9.338834 10.440341 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395805 3.329843 0.000000 34 H 9.944218 2.562701 1.782589 0.000000 35 H 8.225652 3.061660 4.268075 4.699100 0.000000 36 H 9.962458 2.502750 4.747442 4.522411 1.777525 37 H 9.003387 2.488262 4.908822 4.831630 1.774765 38 H 8.739334 4.038688 2.567067 3.506803 3.449903 39 H 10.467700 4.299869 4.513671 4.670841 3.444437 40 H 13.942298 4.520554 6.127526 4.696459 6.455540 41 H 12.944051 5.784575 6.577342 6.217749 5.485597 42 H 11.998121 4.678499 3.636796 2.534850 6.707000 43 H 6.619225 5.166828 4.631550 5.204884 5.932001 44 H 11.470919 6.865009 4.778155 5.186414 7.124648 45 H 4.587410 6.826090 5.996153 7.005280 6.638256 46 H 4.600929 5.591827 4.464450 5.936732 3.820814 47 H 2.674192 8.951258 7.785058 9.073322 8.137832 48 H 2.673171 8.067467 6.698083 8.297820 6.072975 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800760 0.000000 39 H 3.093382 4.631360 2.391059 0.000000 40 H 4.977874 6.202298 5.988737 4.955757 0.000000 41 H 4.459622 6.229430 4.725964 2.502005 4.297544 42 H 6.205813 6.991657 4.582244 5.346688 4.211625 43 H 6.842895 5.655456 6.600199 8.272008 9.364267 44 H 7.148115 8.296824 3.768506 4.600383 6.604082 45 H 7.950590 6.661339 7.481490 9.248909 11.196141 46 H 5.532122 4.945128 4.343755 5.923240 9.467848 47 H 9.688500 8.460765 8.857910 10.691071 13.300753 48 H 7.839234 7.199042 6.447358 8.003397 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128408 0.000000 43 H 10.430954 7.511395 0.000000 44 H 5.504402 4.168697 9.340395 0.000000 45 H 11.600739 9.309135 2.267582 10.392422 0.000000 46 H 8.400487 8.019929 4.773715 7.653167 4.295279 47 H 13.147820 11.269396 4.703296 11.666472 2.461429 48 H 10.446679 10.252940 6.322230 9.328090 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554942030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2270 2110. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000711 -0.000003201 -0.000001924 2 9 0.000000422 -0.000002410 -0.000000186 3 9 -0.000000254 0.000001273 0.000000511 4 8 -0.000000382 0.000001415 0.000000711 5 7 0.000000016 -0.000001107 0.000002928 6 7 0.000000240 -0.000000240 -0.000001539 7 7 -0.000000232 0.000000116 0.000003937 8 7 -0.000000104 -0.000001148 0.000005297 9 7 -0.000000377 0.000002787 -0.000000991 10 6 0.000000028 -0.000000017 0.000000265 11 6 0.000000116 -0.000000449 -0.000001593 12 6 0.000000171 -0.000001333 0.000001436 13 6 -0.000000124 0.000000392 0.000000329 14 6 -0.000000030 0.000001015 -0.000002782 15 6 0.000000251 -0.000001043 -0.000001653 16 6 0.000000192 -0.000000888 0.000000086 17 6 -0.000000422 0.000001946 0.000000619 18 6 0.000000335 -0.000001147 -0.000001656 19 6 0.000000123 -0.000000614 0.000000153 20 6 -0.000000451 0.000002273 0.000000697 21 6 0.000000189 -0.000002076 0.000003866 22 6 0.000000669 -0.000002720 -0.000001912 23 6 -0.000000243 0.000000979 0.000000426 24 6 0.000000110 -0.000000306 -0.000001531 25 6 -0.000000358 0.000000061 0.000005249 26 6 0.000000285 -0.000001154 -0.000001896 27 6 -0.000000229 0.000001305 -0.000000938 28 6 0.000000213 -0.000000358 -0.000001747 29 6 -0.000000354 0.000002127 -0.000000821 30 6 -0.000000077 0.000001309 -0.000001262 31 6 -0.000000463 0.000002036 -0.000001025 32 1 0.000000413 -0.000001429 -0.000001993 33 1 0.000000137 -0.000001410 0.000001588 34 1 0.000000426 -0.000002617 0.000001000 35 1 -0.000000219 0.000002023 -0.000002408 36 1 -0.000000088 0.000001475 -0.000002703 37 1 0.000000141 0.000000674 -0.000004027 38 1 -0.000000377 0.000001550 0.000001856 39 1 -0.000000583 0.000002885 0.000000776 40 1 0.000000308 -0.000001603 -0.000000027 41 1 -0.000000724 0.000003476 0.000000915 42 1 0.000000365 -0.000003134 0.000003392 43 1 0.000000827 -0.000003716 -0.000002027 44 1 -0.000000573 0.000001032 0.000006159 45 1 0.000000598 -0.000002382 -0.000002373 46 1 -0.000000328 0.000001963 -0.000000677 47 1 0.000000320 -0.000000994 -0.000002081 48 1 -0.000000613 0.000003385 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001693 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 0.000000028 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 2.55D-11 DEPred=-2.75D-11 R=-9.28D-01 Trust test=-9.28D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00049 0.00275 0.00383 0.00482 0.00573 Eigenvalues --- 0.00939 0.00981 0.01332 0.01509 0.01511 Eigenvalues --- 0.01631 0.01849 0.01944 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02184 0.02189 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02271 Eigenvalues --- 0.02273 0.02284 0.02301 0.02331 0.02488 Eigenvalues --- 0.02511 0.02734 0.02826 0.02959 0.04086 Eigenvalues --- 0.04884 0.05204 0.05373 0.05638 0.05711 Eigenvalues --- 0.05745 0.05856 0.06725 0.07107 0.07156 Eigenvalues --- 0.07838 0.08380 0.08859 0.09245 0.12421 Eigenvalues --- 0.13871 0.14875 0.15201 0.15967 0.15999 Eigenvalues --- 0.16000 0.16003 0.16009 0.16009 0.16017 Eigenvalues --- 0.16034 0.16054 0.16103 0.16275 0.17269 Eigenvalues --- 0.17596 0.19946 0.20513 0.21376 0.22032 Eigenvalues --- 0.22465 0.22776 0.23100 0.23761 0.24081 Eigenvalues --- 0.24263 0.24656 0.24918 0.25002 0.25208 Eigenvalues --- 0.25484 0.25978 0.26443 0.26934 0.27951 Eigenvalues --- 0.28328 0.29387 0.30095 0.31251 0.31743 Eigenvalues --- 0.32509 0.33894 0.34103 0.34220 0.34557 Eigenvalues --- 0.34576 0.34640 0.34971 0.35092 0.35171 Eigenvalues --- 0.35458 0.35487 0.35512 0.35615 0.35696 Eigenvalues --- 0.35709 0.35802 0.35941 0.36207 0.36565 Eigenvalues --- 0.37349 0.40026 0.40665 0.42258 0.42502 Eigenvalues --- 0.42993 0.43556 0.44455 0.46015 0.46137 Eigenvalues --- 0.46421 0.46873 0.47354 0.47589 0.47680 Eigenvalues --- 0.48141 0.49076 0.49737 0.50419 0.52470 Eigenvalues --- 0.52929 0.53331 0.55333 0.56562 0.60593 Eigenvalues --- 0.63554 0.66045 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.25607251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76295 0.23705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 -0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 -0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.415830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551659 2.612935 2 9 0 -3.555104 -0.922812 1.741020 3 9 0 -6.939254 -0.986338 -1.489698 4 8 0 -0.783661 0.305901 -1.222779 5 7 0 -2.202663 2.004551 0.783902 6 7 0 1.568932 -1.037421 0.238782 7 7 0 -1.993809 2.742337 -0.326031 8 7 0 -3.828349 3.466530 0.764722 9 7 0 8.696017 0.782057 -1.730443 10 6 0 -1.506524 -0.179906 -0.117323 11 6 0 -0.867713 -1.538435 0.290339 12 6 0 -1.386795 0.833840 1.046049 13 6 0 -2.976339 -0.397634 -0.489753 14 6 0 -0.783184 -2.491320 -0.904682 15 6 0 0.498403 -1.350271 0.899350 16 6 0 -3.934560 -0.763542 0.453683 17 6 0 -3.420672 -0.238463 -1.802997 18 6 0 2.668657 -0.933053 1.066938 19 6 0 -5.270123 -0.967436 0.153960 20 6 0 -4.752578 -0.434090 -2.157533 21 6 0 -3.305248 2.438812 1.412663 22 6 0 2.415551 -1.174330 2.389863 23 6 0 -5.652258 -0.795296 -1.167875 24 6 0 3.973395 -0.574190 0.479869 25 6 0 -2.992462 3.607961 -0.292953 26 6 0 5.157644 -0.666633 1.223334 27 6 0 4.033526 -0.131426 -0.847786 28 6 0 6.374788 -0.316668 0.660812 29 6 0 5.246260 0.219544 -1.421622 30 6 0 6.420270 0.128627 -0.665916 31 6 0 7.680870 0.490569 -1.255545 32 1 0 -1.519941 -1.970051 1.056752 33 1 0 -0.342301 1.143731 1.130166 34 1 0 -1.717413 0.407335 1.992960 35 1 0 -0.124241 -2.073183 -1.666324 36 1 0 -1.773022 -2.650709 -1.338328 37 1 0 -0.383653 -3.455791 -0.584247 38 1 0 -1.025751 1.241048 -1.342335 39 1 0 -2.695436 0.037645 -2.559354 40 1 0 -5.980281 -1.247159 0.921824 41 1 0 -5.094464 -0.311537 -3.178032 42 1 0 -3.673167 1.985838 2.322832 43 1 0 3.094752 -1.143899 3.228893 44 1 0 -3.114149 4.364730 -1.054504 45 1 0 5.135024 -1.025781 2.246409 46 1 0 3.116510 -0.064200 -1.421067 47 1 0 7.289136 -0.391390 1.238447 48 1 0 5.289843 0.564386 -2.448600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531809 4.239662 6.295431 0.000000 5 N 4.975180 3.363722 6.045657 2.987599 0.000000 6 N 2.561260 5.340936 8.682136 3.078209 4.876031 7 N 5.885884 4.488169 6.301950 2.864409 1.349036 8 N 7.044489 4.504903 5.881172 4.817662 2.186460 9 N 9.345424 12.847086 15.736801 9.505196 11.251562 10 C 3.802655 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818173 12 C 3.569621 2.875826 6.369683 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953377 4.140470 6.364308 2.815250 5.007903 15 C 1.744671 4.161977 7.820406 2.981614 4.308586 16 C 5.224513 1.351514 3.585325 3.725909 3.281898 17 C 6.219248 3.611988 3.610803 2.754417 3.634103 18 C 2.535090 6.260167 9.942393 4.323923 5.695558 19 C 6.535729 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593591 21 C 5.819579 3.386852 5.775930 4.225313 1.341499 22 C 1.715362 6.011071 10.129102 5.047496 5.832006 23 C 7.479771 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641357 11.096620 5.128660 6.699704 25 C 7.008949 4.998152 6.173893 4.080071 2.086701 26 C 4.698798 8.731873 12.401520 6.498338 7.842349 27 C 4.972763 8.057017 11.024737 4.851512 6.790792 28 C 6.074041 10.006849 13.503217 7.428250 8.886837 29 C 6.290232 9.421852 12.245225 6.033817 7.971012 30 C 6.756129 10.315375 13.431257 7.227596 8.942932 31 C 8.189865 11.714272 14.696398 8.466609 10.204691 32 H 2.789596 2.388895 6.068036 3.304289 4.042031 33 H 3.266879 3.868571 7.410848 2.536358 2.078907 34 H 3.216432 2.282515 6.429530 3.350099 2.061162 35 H 4.400100 4.970329 6.903393 2.508307 5.191470 36 H 4.818932 3.955228 5.429825 3.119892 5.134189 37 H 3.892184 4.677707 7.063564 3.836411 5.915738 38 H 5.159658 4.537290 6.320798 0.973346 2.547340 39 H 6.418624 4.489401 4.494742 2.348036 3.910103 40 H 6.953086 2.580265 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773601 5.424362 42 H 5.676765 2.968618 5.834085 4.872658 2.128624 43 H 2.451552 6.817861 11.089239 6.079588 6.629730 44 H 7.964964 5.997291 6.592022 4.683331 3.127457 45 H 4.424565 8.705421 12.639156 6.988525 8.072391 46 H 4.904318 7.432795 10.098190 3.922707 6.118433 47 H 6.775133 10.868879 14.499787 8.468406 9.800071 48 H 7.116333 9.899382 12.364265 6.201363 8.286180 6 7 8 9 10 6 N 0.000000 7 N 5.224816 0.000000 8 N 7.049315 2.253827 0.000000 9 N 7.614702 10.958442 13.049598 0.000000 10 C 3.212565 2.969934 4.411958 10.373976 0.000000 11 C 2.488154 4.469118 5.834388 10.046551 1.555593 12 C 3.590212 2.427639 3.601582 10.458236 1.547724 13 C 4.647535 3.294175 4.151072 11.797241 1.531818 14 C 2.992287 5.402926 6.896080 10.062412 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514492 4.082359 4.242822 12.910878 2.561648 17 C 5.450077 3.619742 4.526185 12.159806 2.551252 18 C 1.380626 6.098150 7.852309 6.862654 4.404752 19 C 6.839939 4.972629 4.702319 14.200872 3.854669 20 C 6.787328 4.588561 4.960707 13.510223 3.842386 21 C 6.100806 2.198877 1.322750 12.516163 3.526182 22 C 2.315741 6.492981 7.947638 7.761999 4.759993 23 C 7.360903 5.158275 5.022424 14.445675 4.320819 24 C 2.460518 6.874326 8.790665 5.387768 5.526447 25 C 6.532123 1.322008 1.355502 12.110848 4.072689 26 C 3.739743 8.072477 9.901588 4.831520 6.815086 27 C 2.841774 6.697724 8.795144 4.832428 5.588209 28 C 4.877894 8.964641 10.882436 3.509046 7.920813 29 C 4.226067 7.744895 9.882892 3.508934 6.889183 30 C 5.070861 8.817241 10.873018 2.595999 7.951743 31 C 6.474840 9.976666 12.058190 1.158023 9.281880 32 H 3.328665 4.933887 5.913582 10.941131 2.140853 33 H 3.033941 2.720943 4.204935 9.487101 2.159551 34 H 3.995563 3.302476 3.914498 11.065427 2.200596 35 H 2.751194 5.336750 7.093577 9.271109 2.809734 36 H 4.032199 5.491670 6.787327 11.024446 2.768888 37 H 3.215351 6.409061 7.848833 10.085313 3.494321 38 H 3.797859 2.055207 4.152953 9.740332 1.936726 39 H 5.212501 3.577062 4.908180 11.445804 2.724766 40 H 7.582952 5.776260 5.184049 15.051444 4.715226 41 H 7.523455 5.203280 5.605546 13.909308 4.717900 42 H 6.400232 3.226300 2.155050 13.071911 3.916523 43 H 3.358605 7.323508 8.675110 7.725185 5.770458 44 H 7.265472 2.101903 2.150913 12.360116 4.910854 45 H 4.092397 8.463830 10.135005 5.635983 7.100204 46 H 2.469262 5.932210 8.091650 5.651793 4.804745 47 H 5.842724 9.921739 11.777370 3.488639 8.902049 48 H 4.861377 7.893057 10.094023 3.487858 7.223533 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842075 4.493777 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423690 5.880131 4.269741 2.216338 19 C 4.441380 4.372717 2.449588 4.855467 5.829070 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797884 2.528004 3.431151 6.003091 5.393367 22 C 3.914127 4.505154 6.161811 4.777070 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512454 24 C 4.939840 5.570884 7.019270 5.312007 3.585225 25 C 5.598230 3.473735 4.010459 6.515854 6.179950 26 C 6.159175 6.716586 8.316773 6.568970 4.720259 27 C 5.224667 5.822219 7.024049 5.364050 4.127367 28 C 7.354168 7.855842 9.421992 7.643065 5.971359 29 C 6.588017 7.103815 8.298218 6.631004 5.513018 30 C 7.537123 8.023617 9.412984 7.668826 6.301246 31 C 8.921036 9.361502 10.721542 8.980812 7.721405 32 H 1.095026 2.807071 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641989 34 H 2.721568 1.089888 2.897712 4.203726 3.032327 35 H 2.160379 4.171546 3.510876 1.090479 2.737329 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722554 38 H 3.227403 2.449602 2.686443 3.765761 3.750084 39 H 3.734347 3.917320 2.133454 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647466 6.479544 41 H 5.603598 5.735988 3.423553 5.339168 6.998870 42 H 4.941873 2.860904 3.751952 6.230072 5.527922 43 H 4.948928 5.362884 7.158449 5.825837 3.494337 44 H 6.457743 4.456822 4.797713 7.243015 7.037707 45 H 6.334183 6.887176 8.583436 6.863117 4.839227 46 H 4.579990 5.212763 6.172628 4.622248 3.727303 47 H 8.291490 8.764131 10.409933 8.611914 6.866476 48 H 7.059684 7.540734 8.549406 6.971562 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401581 4.185881 6.868518 4.128874 4.805688 22 C 6.651424 7.246890 1.368359 8.006975 8.521082 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910266 7.745736 1.475051 9.257618 9.116915 25 C 4.533768 4.154344 7.383655 5.130471 4.786737 26 C 9.125236 9.106564 2.508086 10.486771 10.473626 27 C 8.098382 7.515913 2.484279 9.394695 8.888345 28 C 10.321107 10.100866 3.778926 11.674089 11.479335 29 C 9.421820 8.687400 3.763702 10.699799 10.047167 30 C 10.453324 9.913216 4.266679 11.770253 11.286014 31 C 11.807306 11.138915 5.704639 13.108802 12.500368 32 H 2.765817 3.845691 4.315069 3.985491 4.810484 33 H 4.123062 4.471048 3.658264 5.449168 5.722677 34 H 2.942120 4.210396 4.678863 4.230090 5.210261 35 H 4.552815 3.775094 4.070737 5.569220 4.934513 36 H 3.383039 2.957972 5.335181 4.158130 3.802927 37 H 4.575417 4.589121 4.290363 5.533032 5.540163 38 H 3.962983 2.852509 4.917312 5.013083 4.166519 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334837 4.694011 7.093372 3.997012 5.205272 43 H 7.566881 8.281937 2.213608 8.913893 9.544528 44 H 5.408038 4.673712 8.124522 5.877126 5.189393 45 H 9.248784 9.498289 2.735456 10.613616 10.840180 46 H 7.329485 6.550648 2.673134 8.580918 7.912127 47 H 11.257251 11.134350 4.655281 12.619149 12.511490 48 H 9.760955 8.771228 4.633783 10.983291 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836465 0.000000 23 C 4.756795 8.825571 0.000000 24 C 7.932650 2.536755 9.768171 0.000000 25 C 2.091380 7.701584 5.218111 8.161544 0.000000 26 C 9.016661 3.022850 11.071965 1.401331 9.327138 27 C 8.097739 3.766678 9.713784 1.400830 7.978431 28 C 10.092624 4.404630 12.174688 2.421930 10.200870 29 C 9.278288 4.948052 10.948607 2.421955 8.979521 30 C 10.209954 5.203197 12.118232 2.791769 10.042131 31 C 11.472131 6.616984 13.395277 4.229745 11.160857 32 H 4.769913 4.230656 4.837878 5.697189 5.924883 33 H 3.245935 3.816541 6.102169 4.690349 3.888579 34 H 2.642890 4.443038 5.188469 5.969769 4.134629 35 H 6.321161 4.869408 5.695649 4.862484 6.510625 36 H 5.984890 5.798556 4.303497 6.374879 6.461486 37 H 6.875298 4.678241 5.931024 5.331026 7.535736 38 H 3.771043 5.621913 5.057836 5.622009 3.251374 39 H 4.681282 7.217050 3.372359 7.354218 4.239335 40 H 4.580733 8.523522 2.163012 9.986185 5.828803 41 H 5.642712 9.388620 2.141469 9.781376 5.301374 42 H 1.081183 6.860294 4.882269 8.271649 3.152297 43 H 7.556091 1.079913 9.796085 2.941719 8.487505 44 H 3.135697 8.551165 5.751584 8.773855 1.080495 45 H 9.161700 2.727303 11.317064 2.161939 9.694119 46 H 7.452119 4.030746 8.802835 2.146602 7.216436 47 H 10.967286 5.068588 13.169404 3.406316 11.137829 48 H 9.607207 5.890281 11.100386 3.406658 9.083322 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152138 8.075716 7.531145 8.391602 33 H 5.790984 4.968520 6.890018 6.212710 7.070270 34 H 7.000867 6.436879 8.233014 7.758053 8.565582 35 H 6.182784 4.661272 7.123081 5.844550 6.977064 36 H 7.650673 6.348497 8.708106 7.583905 8.677954 37 H 6.461635 5.534648 7.555183 6.775338 7.690780 38 H 6.961054 5.265410 7.823494 6.355146 7.558985 39 H 8.745032 6.945284 9.631405 8.024839 9.310719 40 H 11.157118 10.229991 12.392808 11.561928 12.577257 41 H 11.162609 9.422457 12.094648 10.502267 11.793795 42 H 9.285889 8.598183 10.441516 9.833459 10.689216 43 H 2.916431 4.304150 4.247115 5.302382 5.277114 44 H 9.946141 8.446740 10.719036 9.338832 10.440341 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395803 3.329844 0.000000 34 H 9.944216 2.562703 1.782589 0.000000 35 H 8.225650 3.061660 4.268073 4.699099 0.000000 36 H 9.962457 2.502750 4.747442 4.522412 1.777525 37 H 9.003385 2.488263 4.908821 4.831631 1.774765 38 H 8.739336 4.038688 2.567068 3.506803 3.449901 39 H 10.467702 4.299867 4.513671 4.670842 3.444435 40 H 13.942299 4.520555 6.127526 4.696459 6.455543 41 H 12.944053 5.784573 6.577342 6.217750 5.485597 42 H 11.998116 4.678504 3.636793 2.534850 6.707004 43 H 6.619225 5.166828 4.631548 5.204881 5.932001 44 H 11.470919 6.865010 4.778155 5.186414 7.124647 45 H 4.587410 6.826089 5.996155 7.005281 6.638254 46 H 4.600929 5.591827 4.464444 5.936728 3.820816 47 H 2.674192 8.951258 7.785060 9.073322 8.137831 48 H 2.673171 8.067467 6.698078 8.297816 6.072976 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800759 0.000000 39 H 3.093379 4.631358 2.391059 0.000000 40 H 4.977878 6.202302 5.988737 4.955757 0.000000 41 H 4.459621 6.229430 4.725964 2.502005 4.297544 42 H 6.205822 6.991662 4.582246 5.346696 4.211635 43 H 6.842895 5.655456 6.600200 8.272008 9.364265 44 H 7.148116 8.296825 3.768507 4.600387 6.604081 45 H 7.950587 6.661334 7.481494 9.248910 11.196140 46 H 5.532124 4.945129 4.343754 5.923241 9.467848 47 H 9.688498 8.460760 8.857913 10.691072 13.300753 48 H 7.839234 7.199041 6.447357 8.003399 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128420 0.000000 43 H 10.430953 7.511387 0.000000 44 H 5.504406 4.168697 9.340393 0.000000 45 H 11.600739 9.309132 2.267584 10.392425 0.000000 46 H 8.400488 8.019922 4.773714 7.653163 4.295278 47 H 13.147822 11.269392 4.703296 11.666475 2.461429 48 H 10.446681 10.252933 6.322229 9.328087 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553595474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000695 -0.000003136 -0.000001944 2 9 0.000000464 -0.000002430 -0.000000200 3 9 -0.000000266 0.000001283 0.000000511 4 8 -0.000000333 0.000001419 0.000000669 5 7 0.000000027 -0.000001093 0.000002958 6 7 0.000000279 -0.000000153 -0.000001533 7 7 -0.000000244 0.000000245 0.000004111 8 7 -0.000000258 -0.000001251 0.000005180 9 7 -0.000000403 0.000002761 -0.000000991 10 6 0.000000001 0.000000021 0.000000266 11 6 0.000000168 -0.000000436 -0.000001596 12 6 0.000000155 -0.000001340 0.000001452 13 6 -0.000000077 0.000000345 0.000000318 14 6 -0.000000027 0.000001015 -0.000002769 15 6 0.000000199 -0.000001127 -0.000001599 16 6 0.000000151 -0.000000874 0.000000106 17 6 -0.000000414 0.000001943 0.000000602 18 6 0.000000398 -0.000001098 -0.000001641 19 6 0.000000102 -0.000000615 0.000000122 20 6 -0.000000499 0.000002260 0.000000693 21 6 0.000000254 -0.000002117 0.000003863 22 6 0.000000661 -0.000002775 -0.000001992 23 6 -0.000000194 0.000000967 0.000000454 24 6 0.000000089 -0.000000308 -0.000001524 25 6 -0.000000251 0.000000092 0.000005170 26 6 0.000000227 -0.000001135 -0.000001935 27 6 -0.000000203 0.000001282 -0.000000886 28 6 0.000000194 -0.000000336 -0.000001746 29 6 -0.000000367 0.000002102 -0.000000848 30 6 -0.000000080 0.000001301 -0.000001261 31 6 -0.000000442 0.000002067 -0.000001019 32 1 0.000000396 -0.000001436 -0.000001952 33 1 0.000000168 -0.000001441 0.000001591 34 1 0.000000434 -0.000002607 0.000000996 35 1 -0.000000226 0.000002010 -0.000002406 36 1 -0.000000110 0.000001481 -0.000002717 37 1 0.000000128 0.000000663 -0.000004029 38 1 -0.000000389 0.000001540 0.000001871 39 1 -0.000000593 0.000002911 0.000000778 40 1 0.000000314 -0.000001607 -0.000000029 41 1 -0.000000713 0.000003488 0.000000915 42 1 0.000000345 -0.000003155 0.000003389 43 1 0.000000825 -0.000003743 -0.000002018 44 1 -0.000000589 0.000001055 0.000006166 45 1 0.000000608 -0.000002372 -0.000002345 46 1 -0.000000312 0.000001950 -0.000000704 47 1 0.000000321 -0.000000980 -0.000002059 48 1 -0.000000611 0.000003367 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000048 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= 1.09D-11 DEPred=-2.42D-12 R=-4.52D+00 Trust test=-4.52D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00056 0.00271 0.00307 0.00463 0.00603 Eigenvalues --- 0.00939 0.00986 0.01358 0.01508 0.01533 Eigenvalues --- 0.01631 0.01849 0.01962 0.02093 0.02112 Eigenvalues --- 0.02148 0.02156 0.02187 0.02192 0.02200 Eigenvalues --- 0.02204 0.02212 0.02216 0.02240 0.02268 Eigenvalues --- 0.02273 0.02284 0.02305 0.02334 0.02492 Eigenvalues --- 0.02519 0.02740 0.02852 0.02976 0.04073 Eigenvalues --- 0.04890 0.05249 0.05381 0.05638 0.05711 Eigenvalues --- 0.05750 0.05861 0.06711 0.07149 0.07327 Eigenvalues --- 0.07899 0.08458 0.08925 0.09243 0.12507 Eigenvalues --- 0.14023 0.15077 0.15493 0.15966 0.15998 Eigenvalues --- 0.16001 0.16004 0.16008 0.16010 0.16019 Eigenvalues --- 0.16040 0.16051 0.16105 0.16289 0.17341 Eigenvalues --- 0.17631 0.20274 0.20538 0.21334 0.22032 Eigenvalues --- 0.22446 0.22766 0.23091 0.23752 0.24102 Eigenvalues --- 0.24268 0.24608 0.24920 0.25004 0.25248 Eigenvalues --- 0.25496 0.25979 0.26436 0.26912 0.27972 Eigenvalues --- 0.28570 0.29316 0.30031 0.31359 0.31776 Eigenvalues --- 0.32613 0.33908 0.34126 0.34263 0.34565 Eigenvalues --- 0.34576 0.34636 0.34964 0.35158 0.35282 Eigenvalues --- 0.35466 0.35487 0.35549 0.35615 0.35693 Eigenvalues --- 0.35716 0.35787 0.35944 0.36205 0.36598 Eigenvalues --- 0.37455 0.40056 0.41073 0.42291 0.42527 Eigenvalues --- 0.43054 0.43554 0.44497 0.46023 0.46189 Eigenvalues --- 0.46499 0.46842 0.47361 0.47623 0.47707 Eigenvalues --- 0.48167 0.49421 0.49874 0.50328 0.52378 Eigenvalues --- 0.52932 0.53282 0.55382 0.56522 0.60627 Eigenvalues --- 0.63687 0.66066 1.30092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.10478903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52214 0.47786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.652026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551653 2.612940 2 9 0 -3.555106 -0.922818 1.741019 3 9 0 -6.939250 -0.986339 -1.489705 4 8 0 -0.783658 0.305905 -1.222772 5 7 0 -2.202668 2.004553 0.783905 6 7 0 1.568933 -1.037418 0.238786 7 7 0 -1.993805 2.742343 -0.326022 8 7 0 -3.828366 3.466518 0.764707 9 7 0 8.696018 0.782047 -1.730453 10 6 0 -1.506523 -0.179903 -0.117318 11 6 0 -0.867711 -1.538432 0.290345 12 6 0 -1.386799 0.833843 1.046055 13 6 0 -2.976338 -0.397633 -0.489751 14 6 0 -0.783183 -2.491317 -0.904675 15 6 0 0.498405 -1.350266 0.899354 16 6 0 -3.934560 -0.763545 0.453682 17 6 0 -3.420668 -0.238457 -1.802995 18 6 0 2.668659 -0.933050 1.066940 19 6 0 -5.270122 -0.967440 0.153956 20 6 0 -4.752574 -0.434085 -2.157535 21 6 0 -3.305266 2.438803 1.412653 22 6 0 2.415555 -1.174326 2.389865 23 6 0 -5.652255 -0.795296 -1.167879 24 6 0 3.973397 -0.574190 0.479869 25 6 0 -2.992465 3.607959 -0.292955 26 6 0 5.157647 -0.666639 1.223330 27 6 0 4.033526 -0.131423 -0.847786 28 6 0 6.374791 -0.316677 0.660806 29 6 0 5.246259 0.219545 -1.421624 30 6 0 6.420272 0.128622 -0.665921 31 6 0 7.680871 0.490561 -1.255552 32 1 0 -1.519939 -1.970047 1.056759 33 1 0 -0.342306 1.143735 1.130176 34 1 0 -1.717420 0.407337 1.992966 35 1 0 -0.124241 -2.073180 -1.666319 36 1 0 -1.773021 -2.650707 -1.338321 37 1 0 -0.383652 -3.455788 -0.584240 38 1 0 -1.025747 1.241054 -1.342326 39 1 0 -2.695431 0.037654 -2.559350 40 1 0 -5.980281 -1.247166 0.921818 41 1 0 -5.094458 -0.311529 -3.178034 42 1 0 -3.673193 1.985823 2.322815 43 1 0 3.094757 -1.143896 3.228894 44 1 0 -3.114148 4.364730 -1.054506 45 1 0 5.135029 -1.025789 2.246404 46 1 0 3.116509 -0.064192 -1.421064 47 1 0 7.289140 -0.391403 1.238438 48 1 0 5.289841 0.564390 -2.448601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739893 4.679107 0.000000 4 O 4.531807 4.239662 6.295431 0.000000 5 N 4.975183 3.363727 6.045656 2.987598 0.000000 6 N 2.561260 5.340938 8.682135 3.078206 4.876034 7 N 5.885883 4.488177 6.301957 2.864410 1.349036 8 N 7.044494 4.504901 5.881148 4.817654 2.186460 9 N 9.345424 12.847090 15.736796 9.505194 11.251571 10 C 3.802655 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351139 2.387083 3.818173 12 C 3.569623 2.875828 6.369682 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140464 6.364305 2.815251 5.007902 15 C 1.744671 4.161978 7.820407 2.981612 4.308588 16 C 5.224517 1.351514 3.585325 3.725909 3.281899 17 C 6.219250 3.611988 3.610803 2.754417 3.634099 18 C 2.535090 6.260171 9.942394 4.323920 5.695563 19 C 6.535734 2.337101 2.342641 4.862627 4.317274 20 C 7.373151 4.107494 2.352134 4.144111 4.593587 21 C 5.819587 3.386848 5.775909 4.225307 1.341499 22 C 1.715362 6.011077 10.129105 5.047494 5.832011 23 C 7.479776 3.588312 1.340308 4.991882 4.852656 24 C 3.981171 7.641361 11.096619 5.128658 6.699711 25 C 7.008950 4.998156 6.173888 4.080067 2.086701 26 C 4.698798 8.731878 12.401520 6.498336 7.842359 27 C 4.972762 8.057019 11.024734 4.851509 6.790797 28 C 6.074041 10.006854 13.503216 7.428248 8.886848 29 C 6.290232 9.421854 12.245221 6.033814 7.971018 30 C 6.756129 10.315379 13.431254 7.227594 8.942941 31 C 8.189865 11.714276 14.696394 8.466607 10.204700 32 H 2.789597 2.388892 6.068039 3.304289 4.042031 33 H 3.266878 3.868573 7.410848 2.536358 2.078907 34 H 3.216437 2.282516 6.429529 3.350099 2.061162 35 H 4.400100 4.970324 6.903388 2.508309 5.191470 36 H 4.818932 3.955220 5.429822 3.119895 5.134188 37 H 3.892184 4.677701 7.063562 3.836413 5.915738 38 H 5.159654 4.537292 6.320800 0.973346 2.547339 39 H 6.418625 4.489401 4.494741 2.348036 3.910098 40 H 6.953092 2.580265 2.608274 5.832339 4.986287 41 H 8.325534 5.190410 2.590189 4.773601 5.424357 42 H 5.676776 2.968606 5.834054 4.872650 2.128624 43 H 2.451552 6.817868 11.089243 6.079585 6.629736 44 H 7.964963 5.997297 6.592021 4.683327 3.127458 45 H 4.424565 8.705428 12.639157 6.988523 8.072402 46 H 4.904318 7.432795 10.098186 3.922703 6.118434 47 H 6.775133 10.868885 14.499787 8.468405 9.800083 48 H 7.116332 9.899383 12.364259 6.201360 8.286184 6 7 8 9 10 6 N 0.000000 7 N 5.224816 0.000000 8 N 7.049317 2.253827 0.000000 9 N 7.614702 10.958444 13.049613 0.000000 10 C 3.212565 2.969937 4.411951 10.373977 0.000000 11 C 2.488154 4.469120 5.834382 10.046550 1.555593 12 C 3.590217 2.427638 3.601581 10.458245 1.547724 13 C 4.647535 3.294181 4.151058 11.797240 1.531818 14 C 2.992286 5.402929 6.896070 10.062409 2.546721 15 C 1.296247 4.945918 6.476148 8.869245 2.534386 16 C 5.514492 4.082367 4.242811 12.910879 2.561648 17 C 5.450076 3.619746 4.526163 12.159801 2.551252 18 C 1.380626 6.098150 7.852317 6.862654 4.404753 19 C 6.839939 4.972637 4.702304 14.200872 3.854669 20 C 6.787327 4.588566 4.960682 13.510218 3.842387 21 C 6.100810 2.198877 1.322750 12.516180 3.526174 22 C 2.315741 6.492980 7.947649 7.761999 4.759994 23 C 7.360903 5.158282 5.022402 14.445672 4.320819 24 C 2.460518 6.874326 8.790675 5.387768 5.526448 25 C 6.532123 1.322008 1.355502 12.110855 4.072686 26 C 3.739742 8.072479 9.901604 4.831520 6.815088 27 C 2.841774 6.697722 8.795150 4.832428 5.588209 28 C 4.877893 8.964643 10.882453 3.509046 7.920815 29 C 4.226067 7.744894 9.882900 3.508934 6.889184 30 C 5.070861 8.817241 10.873032 2.595999 7.951744 31 C 6.474840 9.976668 12.058205 1.158023 9.281881 32 H 3.328665 4.933889 5.913575 10.941131 2.140853 33 H 3.033947 2.720939 4.204938 9.487113 2.159551 34 H 3.995570 3.302476 3.914499 11.065439 2.200596 35 H 2.751193 5.336753 7.093567 9.271106 2.809734 36 H 4.032199 5.491674 6.787313 11.024443 2.768888 37 H 3.215350 6.409064 7.848824 10.085308 3.494321 38 H 3.797856 2.055208 4.152946 9.740330 1.936726 39 H 5.212499 3.577063 4.908157 11.445798 2.724767 40 H 7.582952 5.776269 5.184037 15.051445 4.715227 41 H 7.523454 5.203283 5.605518 13.909300 4.717900 42 H 6.400239 3.226300 2.155050 13.071934 3.916513 43 H 3.358605 7.323506 8.675124 7.725186 5.770459 44 H 7.265470 2.101903 2.150913 12.360119 4.910852 45 H 4.092397 8.463834 10.135024 5.635983 7.100206 46 H 2.469262 5.932205 8.091650 5.651793 4.804744 47 H 5.842723 9.921742 11.777391 3.488639 8.902051 48 H 4.861377 7.893055 10.094028 3.487858 7.223532 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060327 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842070 4.493778 17 C 3.548182 3.661084 1.395485 3.583111 4.888553 18 C 3.670899 4.423696 5.880131 4.269740 2.216339 19 C 4.441379 4.372717 2.449588 4.855463 5.829071 20 C 4.722695 4.816541 2.436770 4.643051 6.144651 21 C 4.797878 2.528004 3.431137 6.003082 5.393369 22 C 3.914127 4.505160 6.161813 4.777068 2.434757 23 C 5.056731 5.074417 2.789001 5.162715 6.512454 24 C 4.939840 5.570892 7.019270 5.312005 3.585224 25 C 5.598228 3.473735 4.010456 6.515850 6.179949 26 C 6.159174 6.716595 8.316773 6.568966 4.720259 27 C 5.224667 5.822225 7.024048 5.364049 4.127367 28 C 7.354167 7.855852 9.421993 7.643062 5.971359 29 C 6.588017 7.103821 8.298217 6.631002 5.513018 30 C 7.537122 8.023625 9.412983 7.668823 6.301246 31 C 8.921035 9.361511 10.721541 8.980809 7.721404 32 H 1.095026 2.807069 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189104 2.641991 34 H 2.721569 1.089888 2.897711 4.203727 3.032331 35 H 2.160379 4.171547 3.510873 1.090479 2.737329 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750081 39 H 3.734350 3.917318 2.133454 3.576358 4.908110 40 H 5.159647 5.044413 3.426063 5.647461 6.479545 41 H 5.603600 5.735986 3.423553 5.339169 6.998870 42 H 4.941865 2.860904 3.751932 6.230059 5.527926 43 H 4.948928 5.362890 7.158451 5.825836 3.494337 44 H 6.457741 4.456821 4.797712 7.243012 7.037705 45 H 6.334182 6.887185 8.583438 6.863113 4.839227 46 H 4.579990 5.212766 6.172625 4.622249 3.727304 47 H 8.291489 8.764141 10.409934 8.611909 6.866475 48 H 7.059684 7.540740 8.549403 6.971562 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767488 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401568 4.185861 6.868528 4.128858 4.805666 22 C 6.651428 7.246891 1.368359 8.006979 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745734 1.475051 9.257619 9.116913 25 C 4.533769 4.154335 7.383658 5.130470 4.786728 26 C 9.125238 9.106562 2.508086 10.486773 10.473624 27 C 8.098382 7.515909 2.484279 9.394694 8.888340 28 C 10.321110 10.100864 3.778926 11.674090 11.479333 29 C 9.421819 8.687396 3.763702 10.699797 10.047162 30 C 10.453325 9.913212 4.266679 11.770252 11.286010 31 C 11.807307 11.138911 5.704639 13.108802 12.500363 32 H 2.765817 3.845695 4.315069 3.985492 4.810488 33 H 4.123063 4.471047 3.658271 5.449168 5.722676 34 H 2.942120 4.210395 4.678872 4.230090 5.210259 35 H 4.552810 3.775092 4.070735 5.569215 4.934510 36 H 3.383032 2.957974 5.335180 4.158124 3.802927 37 H 4.575413 4.589123 4.290361 5.533028 5.540164 38 H 3.962985 2.852511 4.917309 5.013085 4.166520 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655859 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334815 4.693986 7.093387 3.996985 5.205243 43 H 7.566886 8.281938 2.213608 8.913898 9.544530 44 H 5.408041 4.673705 8.124522 5.877128 5.189387 45 H 9.248788 9.498289 2.735456 10.613619 10.840179 46 H 7.329484 6.550643 2.673134 8.580915 7.912121 47 H 11.257255 11.134348 4.655281 12.619151 12.511488 48 H 9.760954 8.771222 4.633783 10.983288 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836478 0.000000 23 C 4.756774 8.825574 0.000000 24 C 7.932663 2.536755 9.768170 0.000000 25 C 2.091380 7.701588 5.218106 8.161548 0.000000 26 C 9.016679 3.022850 11.071965 1.401331 9.327145 27 C 8.097747 3.766678 9.713781 1.400830 7.978431 28 C 10.092643 4.404630 12.174687 2.421930 10.200878 29 C 9.278298 4.948052 10.948603 2.421955 8.979522 30 C 10.209969 5.203197 12.118229 2.791769 10.042136 31 C 11.472147 6.616984 13.395274 4.229745 11.160863 32 H 4.769907 4.230656 4.837881 5.697189 5.924881 33 H 3.245940 3.816545 6.102168 4.690358 3.888579 34 H 2.642890 4.443047 5.188468 5.969779 4.134629 35 H 6.321153 4.869407 5.695645 4.862482 6.510621 36 H 5.984876 5.798555 4.303494 6.374877 6.461481 37 H 6.875289 4.678239 5.931023 5.331023 7.535733 38 H 3.771037 5.621909 5.057838 5.622006 3.251369 39 H 4.681263 7.217049 3.372359 7.354215 4.239322 40 H 4.580720 8.523528 2.163012 9.986187 5.828805 41 H 5.642689 9.388621 2.141469 9.781372 5.301362 42 H 1.081183 6.860313 4.882239 8.271667 3.152297 43 H 7.556107 1.079913 9.796089 2.941719 8.487510 44 H 3.135697 8.551166 5.751583 8.773855 1.080495 45 H 9.161720 2.727304 11.317065 2.161939 9.694129 46 H 7.452122 4.030746 8.802831 2.146602 7.216431 47 H 10.967308 5.068589 13.169404 3.406316 11.137840 48 H 9.607214 5.890281 11.100381 3.406658 9.083320 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152138 8.075715 7.531144 8.391602 33 H 5.790994 4.968528 6.890029 6.212719 7.070281 34 H 7.000879 6.436887 8.233026 7.758061 8.565593 35 H 6.182780 4.661271 7.123077 5.844548 6.977060 36 H 7.650669 6.348496 8.708102 7.583903 8.677951 37 H 6.461629 5.534647 7.555178 6.775336 7.690776 38 H 6.961052 5.265406 7.823492 6.355142 7.558983 39 H 8.745029 6.945279 9.631401 8.024834 9.310713 40 H 11.157122 10.229991 12.392811 11.561928 12.577258 41 H 11.162606 9.422451 12.094643 10.502260 11.793788 42 H 9.285912 8.598196 10.441541 9.833474 10.689236 43 H 2.916432 4.304150 4.247116 5.302381 5.277114 44 H 9.946145 8.446737 10.719041 9.338830 10.440343 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395815 3.329842 0.000000 34 H 9.944228 2.562701 1.782589 0.000000 35 H 8.225647 3.061660 4.268076 4.699101 0.000000 36 H 9.962454 2.502750 4.747443 4.522411 1.777525 37 H 9.003380 2.488263 4.908822 4.831631 1.774765 38 H 8.739334 4.038688 2.567066 3.506803 3.449903 39 H 10.467696 4.299871 4.513670 4.670840 3.444437 40 H 13.942299 4.520555 6.127527 4.696459 6.455537 41 H 12.944046 5.784578 6.577341 6.217748 5.485596 42 H 11.998137 4.678494 3.636800 2.534851 6.706993 43 H 6.619225 5.166828 4.631552 5.204891 5.932000 44 H 11.470922 6.865009 4.778154 5.186414 7.124644 45 H 4.587410 6.826088 5.996166 7.005294 6.638249 46 H 4.600929 5.591827 4.464449 5.936733 3.820817 47 H 2.674192 8.951257 7.785072 9.073336 8.137826 48 H 2.673171 8.067467 6.698086 8.297824 6.072975 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800760 0.000000 39 H 3.093386 4.631362 2.391059 0.000000 40 H 4.977870 6.202296 5.988739 4.955757 0.000000 41 H 4.459624 6.229432 4.725965 2.502005 4.297544 42 H 6.205802 6.991651 4.582239 5.346674 4.211611 43 H 6.842894 5.655454 6.600196 8.272007 9.364272 44 H 7.148114 8.296822 3.768503 4.600377 6.604086 45 H 7.950583 6.661327 7.481492 9.248908 11.196145 46 H 5.532125 4.945130 4.343748 5.923235 9.467846 47 H 9.688494 8.460753 8.857912 10.691069 13.300757 48 H 7.839234 7.199041 6.447353 8.003392 11.901979 41 42 43 44 45 41 H 0.000000 42 H 6.128389 0.000000 43 H 10.430954 7.511409 0.000000 44 H 5.504397 4.168697 9.340395 0.000000 45 H 11.600738 9.309159 2.267586 10.392432 0.000000 46 H 8.400482 8.019928 4.773713 7.653156 4.295278 47 H 13.147818 11.269421 4.703298 11.666482 2.461430 48 H 10.446673 10.252944 6.322229 9.328082 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555445846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1634 1439. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000003173 -0.000001939 2 9 0.000000444 -0.000002398 -0.000000200 3 9 -0.000000320 0.000001271 0.000000496 4 8 -0.000000347 0.000001406 0.000000660 5 7 -0.000000110 -0.000001213 0.000003042 6 7 0.000000017 -0.000000285 -0.000001518 7 7 -0.000000287 0.000000135 0.000003729 8 7 0.000000086 -0.000001175 0.000005292 9 7 -0.000000513 0.000002748 -0.000000913 10 6 0.000000060 -0.000000065 0.000000274 11 6 0.000000139 -0.000000389 -0.000001552 12 6 0.000000231 -0.000001461 0.000001417 13 6 -0.000000181 0.000000378 0.000000321 14 6 -0.000000027 0.000001017 -0.000002780 15 6 0.000000430 -0.000001008 -0.000001774 16 6 0.000000272 -0.000000863 0.000000105 17 6 -0.000000413 0.000001937 0.000000624 18 6 0.000000218 -0.000001137 -0.000001654 19 6 0.000000029 -0.000000601 0.000000081 20 6 -0.000000423 0.000002265 0.000000664 21 6 0.000000184 -0.000001899 0.000003924 22 6 0.000000655 -0.000002766 -0.000001784 23 6 -0.000000170 0.000000973 0.000000511 24 6 0.000000178 -0.000000305 -0.000001534 25 6 -0.000000476 0.000000112 0.000005304 26 6 0.000000397 -0.000001133 -0.000001884 27 6 -0.000000217 0.000001333 -0.000001036 28 6 0.000000153 -0.000000346 -0.000001723 29 6 -0.000000366 0.000002106 -0.000000842 30 6 -0.000000207 0.000001263 -0.000001163 31 6 -0.000000176 0.000002130 -0.000001182 32 1 0.000000402 -0.000001444 -0.000001971 33 1 0.000000171 -0.000001392 0.000001609 34 1 0.000000403 -0.000002612 0.000000988 35 1 -0.000000234 0.000002008 -0.000002395 36 1 -0.000000102 0.000001472 -0.000002715 37 1 0.000000136 0.000000671 -0.000004040 38 1 -0.000000391 0.000001562 0.000001869 39 1 -0.000000591 0.000002884 0.000000785 40 1 0.000000323 -0.000001600 -0.000000011 41 1 -0.000000722 0.000003474 0.000000908 42 1 0.000000390 -0.000003128 0.000003377 43 1 0.000000838 -0.000003717 -0.000002015 44 1 -0.000000568 0.000001004 0.000006181 45 1 0.000000589 -0.000002375 -0.000002344 46 1 -0.000000337 0.000001941 -0.000000693 47 1 0.000000317 -0.000000974 -0.000002069 48 1 -0.000000610 0.000003372 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001692 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 0.000000061 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -1.73D-11 DEPred=-8.65D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00064 0.00269 0.00417 0.00496 0.00609 Eigenvalues --- 0.00945 0.00981 0.01347 0.01509 0.01515 Eigenvalues --- 0.01616 0.01848 0.01950 0.02092 0.02111 Eigenvalues --- 0.02148 0.02156 0.02187 0.02191 0.02199 Eigenvalues --- 0.02205 0.02212 0.02215 0.02240 0.02262 Eigenvalues --- 0.02273 0.02283 0.02302 0.02333 0.02490 Eigenvalues --- 0.02512 0.02725 0.02831 0.02965 0.04082 Eigenvalues --- 0.04886 0.05229 0.05374 0.05638 0.05702 Eigenvalues --- 0.05752 0.05851 0.06716 0.07091 0.07144 Eigenvalues --- 0.07865 0.08439 0.08854 0.09258 0.12406 Eigenvalues --- 0.14139 0.14948 0.15403 0.15958 0.15997 Eigenvalues --- 0.16000 0.16003 0.16007 0.16009 0.16018 Eigenvalues --- 0.16036 0.16049 0.16105 0.16287 0.17295 Eigenvalues --- 0.17630 0.19945 0.20519 0.21238 0.22056 Eigenvalues --- 0.22486 0.22787 0.23093 0.23772 0.24119 Eigenvalues --- 0.24264 0.24619 0.24924 0.25002 0.25201 Eigenvalues --- 0.25552 0.25967 0.26438 0.26862 0.27977 Eigenvalues --- 0.28454 0.29314 0.29948 0.31380 0.31672 Eigenvalues --- 0.32682 0.33787 0.34135 0.34219 0.34561 Eigenvalues --- 0.34575 0.34605 0.34957 0.35088 0.35275 Eigenvalues --- 0.35466 0.35486 0.35530 0.35605 0.35681 Eigenvalues --- 0.35709 0.35758 0.35941 0.36194 0.36612 Eigenvalues --- 0.37411 0.40091 0.41139 0.42277 0.42537 Eigenvalues --- 0.42980 0.43478 0.44473 0.46005 0.46178 Eigenvalues --- 0.46452 0.46871 0.47347 0.47602 0.47675 Eigenvalues --- 0.48132 0.49315 0.49822 0.50392 0.52363 Eigenvalues --- 0.52928 0.53311 0.55349 0.56540 0.60593 Eigenvalues --- 0.63689 0.66161 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.93834246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.41385918D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 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2.10973 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A71 2.07702 -0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 -0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 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1.05717 0.00000 0.00000 0.00001 0.00001 1.05718 D12 3.12664 0.00000 0.00000 0.00001 0.00001 3.12665 D13 1.96617 0.00000 0.00000 0.00003 0.00003 1.96620 D14 -2.23981 0.00000 0.00000 0.00003 0.00003 -2.23978 D15 -0.17034 0.00000 0.00000 0.00003 0.00003 -0.17031 D16 -0.01992 -0.00000 0.00000 0.00000 0.00000 -0.01991 D17 3.12876 0.00000 0.00000 -0.00000 -0.00000 3.12876 D18 -3.01901 -0.00000 0.00000 -0.00001 -0.00001 -3.01903 D19 0.12966 -0.00000 0.00000 -0.00002 -0.00002 0.12965 D20 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D22 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D25 3.13225 -0.00000 0.00000 0.00000 0.00000 3.13225 D26 0.01606 0.00000 0.00000 -0.00000 -0.00000 0.01606 D27 -3.13302 -0.00000 0.00000 0.00000 0.00000 -3.13302 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D30 -0.92776 0.00000 0.00000 0.00001 0.00001 -0.92775 D31 1.22533 0.00000 0.00000 0.00001 0.00001 1.22534 D32 -3.00830 -0.00000 0.00000 0.00001 0.00001 -3.00829 D33 -2.99383 0.00000 0.00000 0.00001 0.00001 -2.99382 D34 -0.84074 0.00000 0.00000 0.00001 0.00001 -0.84073 D35 1.20881 0.00000 0.00000 0.00001 0.00001 1.20882 D36 1.16618 0.00000 0.00000 0.00001 0.00001 1.16619 D37 -2.96392 0.00000 0.00000 0.00001 0.00001 -2.96391 D38 -0.91436 -0.00000 0.00000 0.00001 0.00001 -0.91435 D39 1.29074 -0.00000 0.00000 0.00000 0.00000 1.29074 D40 -0.78969 0.00000 0.00000 0.00000 0.00000 -0.78969 D41 -2.90089 0.00000 0.00000 0.00000 0.00000 -2.90089 D42 -2.94473 -0.00000 0.00000 0.00000 0.00000 -2.94473 D43 1.25803 -0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 0.00000 0.00000 0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 0.00000 0.00000 -2.91244 D47 1.25955 0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04226 D49 0.10069 0.00000 0.00000 0.00001 0.00001 0.10070 D50 1.18266 -0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 0.00001 0.00001 -1.95756 D52 -0.93614 0.00000 0.00000 0.00000 0.00000 -0.93614 D53 2.20682 0.00000 0.00000 0.00001 0.00001 2.20683 D54 1.10635 -0.00000 0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 -0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 -0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11956 0.00000 0.00000 -0.00000 -0.00000 3.11956 D59 1.02711 0.00000 0.00000 -0.00000 -0.00000 1.02711 D60 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 0.00000 0.00000 -0.00000 -0.00000 1.05355 D62 -1.03890 0.00000 0.00000 -0.00000 -0.00000 -1.03890 D63 1.86195 -0.00000 0.00000 -0.00000 -0.00000 1.86194 D64 -1.28270 0.00000 0.00000 -0.00000 -0.00000 -1.28270 D65 -2.25687 -0.00000 0.00000 -0.00000 -0.00000 -2.25687 D66 0.88167 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-0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12656 0.00000 0.00000 0.00000 0.00000 -3.12656 D87 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95674 -0.00000 0.00000 -0.00000 -0.00000 -2.95674 D90 0.18493 -0.00000 0.00000 -0.00000 -0.00000 0.18493 D91 0.19309 -0.00000 0.00000 -0.00000 -0.00000 0.19309 D92 -2.94842 0.00000 0.00000 0.00000 0.00000 -2.94842 D93 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 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 0.000015 0.000004 NO Predicted change in Energy=-1.686099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757134 -1.551659 2.612932 2 9 0 -3.555102 -0.922806 1.741022 3 9 0 -6.939259 -0.986339 -1.489689 4 8 0 -0.783664 0.305896 -1.222787 5 7 0 -2.202659 2.004550 0.783897 6 7 0 1.568932 -1.037424 0.238780 7 7 0 -1.993814 2.742331 -0.326041 8 7 0 -3.828337 3.466539 0.764732 9 7 0 8.696018 0.782062 -1.730434 10 6 0 -1.506525 -0.179909 -0.117329 11 6 0 -0.867713 -1.538438 0.290333 12 6 0 -1.386791 0.833838 1.046042 13 6 0 -2.976341 -0.397636 -0.489754 14 6 0 -0.783182 -2.491321 -0.904689 15 6 0 0.498402 -1.350273 0.899345 16 6 0 -3.934560 -0.763539 0.453685 17 6 0 -3.420677 -0.238468 -1.802998 18 6 0 2.668654 -0.933053 1.066937 19 6 0 -5.270124 -0.967433 0.153966 20 6 0 -4.752584 -0.434095 -2.157530 21 6 0 -3.305234 2.438820 1.412671 22 6 0 2.415546 -1.174329 2.389862 23 6 0 -5.652262 -0.795297 -1.167869 24 6 0 3.973394 -0.574190 0.479871 25 6 0 -2.992461 3.607961 -0.292953 26 6 0 5.157641 -0.666634 1.223336 27 6 0 4.033526 -0.131424 -0.847784 28 6 0 6.374786 -0.316668 0.660817 29 6 0 5.246261 0.219548 -1.421618 30 6 0 6.420270 0.128630 -0.665910 31 6 0 7.680871 0.490572 -1.255537 32 1 0 -1.519942 -1.970055 1.056745 33 1 0 -0.342297 1.143729 1.130155 34 1 0 -1.717406 0.407334 1.992955 35 1 0 -0.124239 -2.073182 -1.666331 36 1 0 -1.773019 -2.650711 -1.338337 37 1 0 -0.383650 -3.455792 -0.584255 38 1 0 -1.025755 1.241044 -1.342344 39 1 0 -2.695441 0.037636 -2.559357 40 1 0 -5.980281 -1.247153 0.921832 41 1 0 -5.094472 -0.311545 -3.178029 42 1 0 -3.673145 1.985851 2.322846 43 1 0 3.094746 -1.143895 3.228893 44 1 0 -3.114154 4.364728 -1.054506 45 1 0 5.135021 -1.025784 2.246411 46 1 0 3.116511 -0.064197 -1.421065 47 1 0 7.289134 -0.391391 1.238453 48 1 0 5.289845 0.564392 -2.448595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739883 4.679107 0.000000 4 O 4.531811 4.239663 6.295431 0.000000 5 N 4.975175 3.363718 6.045658 2.987599 0.000000 6 N 2.561260 5.340935 8.682138 3.078213 4.876028 7 N 5.885884 4.488161 6.301942 2.864407 1.349036 8 N 7.044480 4.504902 5.881187 4.817668 2.186460 9 N 9.345424 12.847082 15.736807 9.505200 11.251556 10 C 3.802654 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115374 6.351138 2.387083 3.818173 12 C 3.569616 2.875825 6.369684 2.406256 1.450836 13 C 4.989716 2.363710 4.129305 2.416636 2.826883 14 C 3.953378 4.140479 6.364313 2.815247 5.007903 15 C 1.744671 4.161975 7.820405 2.981617 4.308584 16 C 5.224507 1.351514 3.585325 3.725909 3.281895 17 C 6.219245 3.611988 3.610803 2.754417 3.634105 18 C 2.535090 6.260163 9.942393 4.323926 5.695553 19 C 6.535723 2.337101 2.342641 4.862627 4.317271 20 C 7.373144 4.107494 2.352134 4.144111 4.593593 21 C 5.819569 3.386854 5.775945 4.225318 1.341499 22 C 1.715363 6.011064 10.129099 5.047499 5.831999 23 C 7.479766 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641354 11.096622 5.128664 6.699699 25 C 7.008945 4.998146 6.173895 4.080074 2.086701 26 C 4.698798 8.731868 12.401521 6.498342 7.842344 27 C 4.972763 8.057014 11.024742 4.851515 6.790786 28 C 6.074041 10.006844 13.503220 7.428255 8.886832 29 C 6.290232 9.421849 12.245231 6.033820 7.971006 30 C 6.756129 10.315371 13.431262 7.227601 8.942926 31 C 8.189865 11.714268 14.696404 8.466613 10.204684 32 H 2.789597 2.388899 6.068032 3.304289 4.042033 33 H 3.266878 3.868571 7.410849 2.536357 2.078907 34 H 3.216423 2.282514 6.429532 3.350098 2.061162 35 H 4.400101 4.970335 6.903400 2.508304 5.191468 36 H 4.818933 3.955240 5.429832 3.119889 5.134191 37 H 3.892186 4.677717 7.063570 3.836409 5.915739 38 H 5.159660 4.537288 6.320797 0.973346 2.547341 39 H 6.418622 4.489401 4.494742 2.348036 3.910106 40 H 6.953079 2.580265 2.608275 5.832339 4.986283 41 H 8.325528 5.190410 2.590189 4.773601 5.424365 42 H 5.676751 2.968626 5.834109 4.872664 2.128624 43 H 2.451553 6.817853 11.089234 6.079591 6.629722 44 H 7.964961 5.997285 6.592020 4.683334 3.127457 45 H 4.424565 8.705415 12.639155 6.988529 8.072386 46 H 4.904318 7.432793 10.098196 3.922709 6.118426 47 H 6.775133 10.868874 14.499789 8.468411 9.800066 48 H 7.116332 9.899380 12.364273 6.201366 8.286174 6 7 8 9 10 6 N 0.000000 7 N 5.224818 0.000000 8 N 7.049313 2.253827 0.000000 9 N 7.614703 10.958444 13.049588 0.000000 10 C 3.212565 2.969932 4.411964 10.373976 0.000000 11 C 2.488154 4.469116 5.834393 10.046551 1.555593 12 C 3.590208 2.427639 3.601582 10.458229 1.547724 13 C 4.647536 3.294169 4.151081 11.797243 1.531818 14 C 2.992287 5.402923 6.896088 10.062412 2.546721 15 C 1.296247 4.945919 6.476146 8.869245 2.534385 16 C 5.514492 4.082351 4.242828 12.910878 2.561648 17 C 5.450080 3.619737 4.526201 12.159813 2.551252 18 C 1.380626 6.098151 7.852301 6.862654 4.404751 19 C 6.839940 4.972621 4.702328 14.200874 3.854669 20 C 6.787331 4.588556 4.960725 13.510231 3.842386 21 C 6.100801 2.198877 1.322750 12.516150 3.526187 22 C 2.315741 6.492981 7.947627 7.761999 4.759991 23 C 7.360905 5.158268 5.022439 14.445681 4.320819 24 C 2.460518 6.874327 8.790657 5.387768 5.526447 25 C 6.532124 1.322009 1.355502 12.110847 4.072690 26 C 3.739743 8.072480 9.901578 4.831520 6.815086 27 C 2.841775 6.697725 8.795137 4.832428 5.588209 28 C 4.877893 8.964644 10.882425 3.509046 7.920813 29 C 4.226067 7.744896 9.882884 3.508934 6.889183 30 C 5.070861 8.817242 10.873009 2.595999 7.951743 31 C 6.474840 9.976668 12.058181 1.158023 9.281880 32 H 3.328665 4.933885 5.913587 10.941132 2.140853 33 H 3.033936 2.720945 4.204933 9.487092 2.159550 34 H 3.995556 3.302476 3.914498 11.065416 2.200596 35 H 2.751194 5.336745 7.093583 9.271109 2.809734 36 H 4.032199 5.491666 6.787340 11.024446 2.768889 37 H 3.215349 6.409058 7.848840 10.085312 3.494321 38 H 3.797863 2.055206 4.152958 9.740337 1.936726 39 H 5.212504 3.577060 4.908197 11.445813 2.724766 40 H 7.582952 5.776251 5.184055 15.051445 4.715227 41 H 7.523459 5.203275 5.605567 13.909318 4.717900 42 H 6.400225 3.226300 2.155050 13.071893 3.916530 43 H 3.358605 7.323507 8.675095 7.725185 5.770456 44 H 7.265474 2.101903 2.150913 12.360119 4.910855 45 H 4.092397 8.463834 10.134995 5.635983 7.100204 46 H 2.469262 5.932208 8.091645 5.651793 4.804745 47 H 5.842723 9.921742 11.777359 3.488639 8.902049 48 H 4.861377 7.893057 10.094017 3.487858 7.223533 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902100 3.060333 0.000000 15 C 1.507505 2.888913 3.861470 2.489777 0.000000 16 C 3.167444 3.064903 1.393609 3.842082 4.493776 17 C 3.548179 3.661087 1.395485 3.583111 4.888552 18 C 3.670899 4.423684 5.880131 4.269741 2.216338 19 C 4.441381 4.372717 2.449588 4.855474 5.829069 20 C 4.722693 4.816543 2.436769 4.643053 6.144650 21 C 4.797888 2.528004 3.431162 6.003099 5.393364 22 C 3.914127 4.505148 6.161809 4.777071 2.434757 23 C 5.056730 5.074419 2.789001 5.162722 6.512453 24 C 4.939840 5.570878 7.019271 5.312007 3.585224 25 C 5.598232 3.473736 4.010461 6.515856 6.179950 26 C 6.159175 6.716580 8.316773 6.568970 4.720259 27 C 5.224667 5.822212 7.024051 5.364050 4.127367 28 C 7.354168 7.855836 9.421993 7.643065 5.971359 29 C 6.588017 7.103807 8.298221 6.631004 5.513018 30 C 7.537123 8.023610 9.412986 7.668826 6.301246 31 C 8.921036 9.361495 10.721544 8.980812 7.721405 32 H 1.095026 2.807073 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189100 2.641986 34 H 2.721567 1.089888 2.897713 4.203727 3.032321 35 H 2.160379 4.171543 3.510880 1.090479 2.737329 36 H 2.170091 4.239873 2.691547 1.092352 3.443503 37 H 2.162283 4.697349 4.010398 1.092020 2.722553 38 H 3.227403 2.449602 2.686441 3.765758 3.750087 39 H 3.734345 3.917321 2.133453 3.576350 4.908110 40 H 5.159650 5.044413 3.426063 5.647475 6.479542 41 H 5.603596 5.735989 3.423553 5.339169 6.998870 42 H 4.941879 2.860904 3.751967 6.230083 5.527918 43 H 4.948928 5.362877 7.158446 5.825838 3.494337 44 H 6.457744 4.456822 4.797713 7.243016 7.037708 45 H 6.334183 6.887170 8.583435 6.863116 4.839227 46 H 4.579990 5.212755 6.172631 4.622249 3.727304 47 H 8.291490 8.764125 10.409933 8.611913 6.866476 48 H 7.059684 7.540727 8.549409 6.971563 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767490 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401589 4.185896 6.868508 4.128885 4.805705 22 C 6.651420 7.246889 1.368359 8.006970 8.521081 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910264 7.745739 1.475051 9.257617 9.116918 25 C 4.533766 4.154349 7.383654 5.130469 4.786742 26 C 9.125233 9.106567 2.508086 10.486769 10.473629 27 C 8.098382 7.515918 2.484279 9.394696 8.888350 28 C 10.321106 10.100871 3.778926 11.674088 11.479340 29 C 9.421820 8.687406 3.763702 10.699801 10.047174 30 C 10.453324 9.913222 4.266680 11.770254 11.286020 31 C 11.807306 11.138921 5.704639 13.108804 12.500376 32 H 2.765817 3.845687 4.315069 3.985489 4.810479 33 H 4.123062 4.471048 3.658257 5.449168 5.722677 34 H 2.942120 4.210398 4.678853 4.230092 5.210263 35 H 4.552821 3.775096 4.070737 5.569227 4.934517 36 H 3.383049 2.957973 5.335181 4.158141 3.802929 37 H 4.575424 4.589121 4.290362 5.533040 5.540165 38 H 3.962982 2.852509 4.917316 5.013081 4.166518 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334853 4.694030 7.093358 3.997032 5.205295 43 H 7.566875 8.281936 2.213608 8.913887 9.544525 44 H 5.408034 4.673715 8.124523 5.877121 5.189395 45 H 9.248781 9.498291 2.735456 10.613613 10.840181 46 H 7.329487 6.550653 2.673134 8.580921 7.912133 47 H 11.257249 11.134354 4.655281 12.619148 12.511494 48 H 9.760957 8.771235 4.633783 10.983294 10.096141 21 22 23 24 25 21 C 0.000000 22 C 6.836452 0.000000 23 C 4.756810 8.825568 0.000000 24 C 7.932640 2.536754 9.768172 0.000000 25 C 2.091380 7.701580 5.218113 8.161543 0.000000 26 C 9.016649 3.022850 11.071966 1.401331 9.327136 27 C 8.097729 3.766678 9.713788 1.400830 7.978430 28 C 10.092611 4.404630 12.174690 2.421930 10.200869 29 C 9.278277 4.948052 10.948612 2.421955 8.979519 30 C 10.209942 5.203197 12.118236 2.791769 10.042129 31 C 11.472118 6.616984 13.395282 4.229745 11.160856 32 H 4.769919 4.230656 4.837875 5.697189 5.924884 33 H 3.245932 3.816536 6.102169 4.690341 3.888579 34 H 2.642889 4.443026 5.188471 5.969758 4.134628 35 H 6.321166 4.869409 5.695656 4.862484 6.510626 36 H 5.984902 5.798556 4.303504 6.374879 6.461489 37 H 6.875304 4.678242 5.931029 5.331025 7.535738 38 H 3.771047 5.621916 5.057835 5.622013 3.251377 39 H 4.681296 7.217051 3.372359 7.354223 4.239343 40 H 4.580741 8.523516 2.163012 9.986183 5.828799 41 H 5.642730 9.388620 2.141469 9.781381 5.301381 42 H 1.081183 6.860276 4.882292 8.271634 3.152296 43 H 7.556074 1.079913 9.796081 2.941719 8.487499 44 H 3.135697 8.551164 5.751583 8.773857 1.080495 45 H 9.161687 2.727304 11.317063 2.161939 9.694118 46 H 7.452111 4.030746 8.802840 2.146602 7.216434 47 H 10.967273 5.068588 13.169406 3.406317 11.137828 48 H 9.607197 5.890281 11.100393 3.406658 9.083320 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152138 8.075716 7.531145 8.391602 33 H 5.790977 4.968509 6.890010 6.212699 7.070261 34 H 7.000856 6.436868 8.233003 7.758042 8.565571 35 H 6.182784 4.661272 7.123081 5.844550 6.977064 36 H 7.650672 6.348497 8.708106 7.583905 8.677954 37 H 6.461633 5.534647 7.555181 6.775337 7.690779 38 H 6.961059 5.265414 7.823499 6.355149 7.558990 39 H 8.745037 6.945291 9.631411 8.024847 9.310726 40 H 11.157115 10.229992 12.392805 11.561929 12.577256 41 H 11.162613 9.422465 12.094654 10.502276 11.793803 42 H 9.285870 8.598170 10.441497 9.833445 10.689199 43 H 2.916431 4.304150 4.247115 5.302381 5.277113 44 H 9.946144 8.446742 10.719039 9.338834 10.440344 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395794 3.329848 0.000000 34 H 9.944206 2.562706 1.782589 0.000000 35 H 8.225651 3.061660 4.268067 4.699097 0.000000 36 H 9.962457 2.502750 4.747441 4.522416 1.777525 37 H 9.003383 2.488263 4.908819 4.831631 1.774765 38 H 8.739341 4.038688 2.567068 3.506803 3.449898 39 H 10.467710 4.299862 4.513671 4.670843 3.444434 40 H 13.942299 4.520554 6.127526 4.696460 6.455551 41 H 12.944063 5.784568 6.577343 6.217752 5.485601 42 H 11.998098 4.678513 3.636789 2.534849 6.707012 43 H 6.619225 5.166829 4.631543 5.204869 5.932003 44 H 11.470922 6.865010 4.778156 5.186414 7.124648 45 H 4.587410 6.826089 5.996150 7.005270 6.638253 46 H 4.600929 5.591827 4.464432 5.936718 3.820816 47 H 2.674192 8.951258 7.785053 9.073312 8.137830 48 H 2.673171 8.067467 6.698067 8.297806 6.072976 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962850 4.800756 0.000000 39 H 3.093374 4.631354 2.391059 0.000000 40 H 4.977890 6.202311 5.988735 4.955757 0.000000 41 H 4.459621 6.229430 4.725963 2.502006 4.297544 42 H 6.205839 6.991672 4.582251 5.346714 4.211653 43 H 6.842896 5.655458 6.600203 8.272009 9.364257 44 H 7.148118 8.296826 3.768509 4.600394 6.604074 45 H 7.950586 6.661332 7.481499 9.248914 11.196135 46 H 5.532125 4.945128 4.343756 5.923248 9.467849 47 H 9.688498 8.460758 8.857919 10.691079 13.300750 48 H 7.839235 7.199040 6.447360 8.003408 11.901983 41 42 43 44 45 41 H 0.000000 42 H 6.128443 0.000000 43 H 10.430952 7.511364 0.000000 44 H 5.504411 4.168696 9.340390 0.000000 45 H 11.600742 9.309112 2.267585 10.392428 0.000000 46 H 8.400497 8.019912 4.773713 7.653164 4.295278 47 H 13.147828 11.269372 4.703297 11.666479 2.461430 48 H 10.446692 10.252921 6.322228 9.328089 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553395352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000780 -0.000003114 -0.000001973 2 9 0.000000501 -0.000002450 -0.000000240 3 9 -0.000000340 0.000001262 0.000000479 4 8 -0.000000277 0.000001440 0.000000614 5 7 -0.000000036 -0.000001082 0.000003135 6 7 0.000000039 -0.000000156 -0.000001573 7 7 -0.000000232 0.000000443 0.000004247 8 7 -0.000000343 -0.000001398 0.000005140 9 7 -0.000000478 0.000002712 -0.000000976 10 6 -0.000000151 0.000000066 0.000000223 11 6 0.000000242 -0.000000475 -0.000001549 12 6 0.000000159 -0.000001374 0.000001457 13 6 -0.000000077 0.000000281 0.000000316 14 6 -0.000000029 0.000001076 -0.000002719 15 6 0.000000322 -0.000001122 -0.000001665 16 6 0.000000239 -0.000000830 0.000000016 17 6 -0.000000317 0.000001908 0.000000704 18 6 0.000000354 -0.000001113 -0.000001581 19 6 0.000000109 -0.000000635 0.000000185 20 6 -0.000000476 0.000002271 0.000000622 21 6 0.000000239 -0.000002153 0.000003824 22 6 0.000000572 -0.000002808 -0.000001891 23 6 -0.000000179 0.000000976 0.000000510 24 6 0.000000160 -0.000000302 -0.000001506 25 6 -0.000000142 0.000000135 0.000005017 26 6 0.000000398 -0.000001131 -0.000001882 27 6 -0.000000137 0.000001364 -0.000001038 28 6 0.000000207 -0.000000312 -0.000001948 29 6 -0.000000216 0.000002132 -0.000000826 30 6 -0.000000164 0.000001246 -0.000001212 31 6 -0.000000485 0.000002101 -0.000000969 32 1 0.000000384 -0.000001447 -0.000001923 33 1 0.000000176 -0.000001461 0.000001597 34 1 0.000000439 -0.000002566 0.000001011 35 1 -0.000000249 0.000001983 -0.000002398 36 1 -0.000000135 0.000001491 -0.000002739 37 1 0.000000110 0.000000647 -0.000004028 38 1 -0.000000391 0.000001522 0.000001857 39 1 -0.000000643 0.000002936 0.000000771 40 1 0.000000298 -0.000001615 -0.000000035 41 1 -0.000000719 0.000003495 0.000000900 42 1 0.000000360 -0.000003175 0.000003359 43 1 0.000000834 -0.000003764 -0.000002005 44 1 -0.000000597 0.000001071 0.000006170 45 1 0.000000590 -0.000002402 -0.000002318 46 1 -0.000000345 0.000001969 -0.000000705 47 1 0.000000279 -0.000001010 -0.000002052 48 1 -0.000000637 0.000003369 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000106 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= -1.23D-11 DEPred=-1.69D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00084 0.00207 0.00292 0.00462 0.00663 Eigenvalues --- 0.00936 0.00992 0.01349 0.01507 0.01536 Eigenvalues --- 0.01641 0.01851 0.01977 0.02092 0.02112 Eigenvalues --- 0.02148 0.02156 0.02188 0.02194 0.02200 Eigenvalues --- 0.02204 0.02212 0.02217 0.02240 0.02260 Eigenvalues --- 0.02273 0.02284 0.02304 0.02334 0.02484 Eigenvalues --- 0.02515 0.02750 0.02864 0.03058 0.04082 Eigenvalues --- 0.04908 0.05289 0.05400 0.05636 0.05715 Eigenvalues --- 0.05762 0.05895 0.06706 0.07143 0.07532 Eigenvalues --- 0.07960 0.08450 0.08949 0.09270 0.12627 Eigenvalues --- 0.14146 0.15090 0.15524 0.15964 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16011 0.16018 Eigenvalues --- 0.16045 0.16051 0.16108 0.16292 0.17371 Eigenvalues --- 0.17676 0.20260 0.20573 0.21462 0.22054 Eigenvalues --- 0.22486 0.22779 0.23048 0.23710 0.24114 Eigenvalues --- 0.24258 0.24588 0.24921 0.25008 0.25253 Eigenvalues --- 0.25661 0.25985 0.26450 0.26916 0.27955 Eigenvalues --- 0.28590 0.29390 0.30023 0.31345 0.31790 Eigenvalues --- 0.32657 0.33906 0.34109 0.34226 0.34563 Eigenvalues --- 0.34576 0.34603 0.34976 0.35128 0.35378 Eigenvalues --- 0.35467 0.35491 0.35547 0.35620 0.35692 Eigenvalues --- 0.35713 0.35792 0.35940 0.36189 0.36603 Eigenvalues --- 0.37461 0.40097 0.41420 0.42332 0.42587 Eigenvalues --- 0.43099 0.43590 0.44466 0.46027 0.46333 Eigenvalues --- 0.46496 0.46984 0.47363 0.47615 0.47737 Eigenvalues --- 0.48207 0.49374 0.49802 0.50746 0.52379 Eigenvalues --- 0.52932 0.53387 0.55383 0.56553 0.60728 Eigenvalues --- 0.63845 0.66191 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.07000392D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40560 0.59440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 -0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 0.00000 -0.00000 1.92095 A19 1.91126 0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 -0.00000 0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 -0.00000 0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 0.00000 2.06694 A52 2.12470 0.00000 -0.00000 0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.284790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551653 2.612938 2 9 0 -3.555105 -0.922814 1.741020 3 9 0 -6.939252 -0.986342 -1.489701 4 8 0 -0.783660 0.305902 -1.222776 5 7 0 -2.202666 2.004552 0.783902 6 7 0 1.568933 -1.037419 0.238784 7 7 0 -1.993809 2.742339 -0.326029 8 7 0 -3.828357 3.466526 0.764714 9 7 0 8.696018 0.782050 -1.730447 10 6 0 -1.506524 -0.179905 -0.117321 11 6 0 -0.867712 -1.538433 0.290342 12 6 0 -1.386798 0.833842 1.046051 13 6 0 -2.976339 -0.397634 -0.489752 14 6 0 -0.783183 -2.491319 -0.904678 15 6 0 0.498404 -1.350267 0.899352 16 6 0 -3.934560 -0.763544 0.453683 17 6 0 -3.420671 -0.238462 -1.802996 18 6 0 2.668658 -0.933050 1.066939 19 6 0 -5.270122 -0.967439 0.153959 20 6 0 -4.752576 -0.434090 -2.157534 21 6 0 -3.305256 2.438810 1.412658 22 6 0 2.415552 -1.174325 2.389865 23 6 0 -5.652257 -0.795299 -1.167876 24 6 0 3.973396 -0.574190 0.479869 25 6 0 -2.992464 3.607960 -0.292956 26 6 0 5.157646 -0.666643 1.223330 27 6 0 4.033526 -0.131417 -0.847784 28 6 0 6.374791 -0.316680 0.660807 29 6 0 5.246259 0.219552 -1.421620 30 6 0 6.420271 0.128624 -0.665918 31 6 0 7.680871 0.490564 -1.255548 32 1 0 -1.519940 -1.970049 1.056756 33 1 0 -0.342304 1.143734 1.130169 34 1 0 -1.717416 0.407337 1.992962 35 1 0 -0.124241 -2.073181 -1.666321 36 1 0 -1.773021 -2.650709 -1.338324 37 1 0 -0.383651 -3.455789 -0.584243 38 1 0 -1.025749 1.241050 -1.342332 39 1 0 -2.695434 0.037647 -2.559352 40 1 0 -5.980281 -1.247163 0.921822 41 1 0 -5.094462 -0.311537 -3.178033 42 1 0 -3.673178 1.985834 2.322825 43 1 0 3.094754 -1.143892 3.228894 44 1 0 -3.114150 4.364730 -1.054507 45 1 0 5.135028 -1.025798 2.246403 46 1 0 3.116508 -0.064183 -1.421061 47 1 0 7.289140 -0.391410 1.238439 48 1 0 5.289841 0.564400 -2.448596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531808 4.239662 6.295431 0.000000 5 N 4.975180 3.363724 6.045657 2.987599 0.000000 6 N 2.561260 5.340937 8.682136 3.078208 4.876033 7 N 5.885883 4.488172 6.301953 2.864409 1.349036 8 N 7.044489 4.504903 5.881164 4.817659 2.186460 9 N 9.345424 12.847088 15.736800 9.505196 11.251568 10 C 3.802655 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818173 12 C 3.569620 2.875827 6.369683 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826882 14 C 3.953377 4.140468 6.364307 2.815250 5.007903 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219248 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260168 9.942393 4.323922 5.695560 19 C 6.535731 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819581 3.386851 5.775922 4.225311 1.341499 22 C 1.715362 6.011073 10.129103 5.047495 5.832007 23 C 7.479773 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641359 11.096620 5.128660 6.699708 25 C 7.008948 4.998153 6.173893 4.080069 2.086701 26 C 4.698799 8.731876 12.401520 6.498339 7.842358 27 C 4.972762 8.057017 11.024736 4.851510 6.790791 28 C 6.074041 10.006852 13.503217 7.428251 8.886846 29 C 6.290232 9.421853 12.245224 6.033815 7.971013 30 C 6.756129 10.315377 13.431256 7.227597 8.942937 31 C 8.189865 11.714274 14.696397 8.466609 10.204696 32 H 2.789597 2.388894 6.068037 3.304289 4.042031 33 H 3.266877 3.868572 7.410848 2.536358 2.078907 34 H 3.216433 2.282515 6.429530 3.350099 2.061162 35 H 4.400101 4.970327 6.903390 2.508307 5.191470 36 H 4.818933 3.955225 5.429824 3.119894 5.134189 37 H 3.892185 4.677706 7.063564 3.836411 5.915738 38 H 5.159655 4.537291 6.320800 0.973346 2.547339 39 H 6.418623 4.489401 4.494742 2.348036 3.910101 40 H 6.953088 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424360 42 H 5.676768 2.968614 5.834074 4.872655 2.128624 43 H 2.451552 6.817864 11.089240 6.079587 6.629732 44 H 7.964962 5.997294 6.592023 4.683330 3.127458 45 H 4.424565 8.705425 12.639157 6.988527 8.072402 46 H 4.904317 7.432794 10.098188 3.922703 6.118426 47 H 6.775133 10.868883 14.499788 8.468408 9.800082 48 H 7.116332 9.899382 12.364264 6.201361 8.286178 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614702 10.958445 13.049606 0.000000 10 C 3.212565 2.969935 4.411956 10.373977 0.000000 11 C 2.488154 4.469119 5.834386 10.046550 1.555593 12 C 3.590214 2.427638 3.601581 10.458241 1.547724 13 C 4.647535 3.294177 4.151067 11.797242 1.531818 14 C 2.992286 5.402927 6.896077 10.062410 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514492 4.082362 4.242819 12.910879 2.561648 17 C 5.450077 3.619743 4.526178 12.159805 2.551252 18 C 1.380626 6.098151 7.852312 6.862654 4.404752 19 C 6.839939 4.972633 4.702314 14.200873 3.854669 20 C 6.787328 4.588563 4.960698 13.510222 3.842386 21 C 6.100808 2.198877 1.322750 12.516171 3.526179 22 C 2.315741 6.492981 7.947642 7.761999 4.759993 23 C 7.360903 5.158278 5.022417 14.445675 4.320819 24 C 2.460518 6.874327 8.790670 5.387768 5.526448 25 C 6.532124 1.322009 1.355502 12.110854 4.072688 26 C 3.739742 8.072483 9.901599 4.831520 6.815088 27 C 2.841775 6.697721 8.795143 4.832428 5.588209 28 C 4.877893 8.964647 10.882448 3.509046 7.920815 29 C 4.226068 7.744893 9.882893 3.508934 6.889183 30 C 5.070861 8.817243 10.873025 2.595999 7.951744 31 C 6.474840 9.976669 12.058198 1.158023 9.281881 32 H 3.328665 4.933888 5.913580 10.941131 2.140853 33 H 3.033945 2.720941 4.204936 9.487108 2.159551 34 H 3.995566 3.302476 3.914499 11.065433 2.200596 35 H 2.751194 5.336750 7.093573 9.271108 2.809734 36 H 4.032199 5.491672 6.787323 11.024444 2.768889 37 H 3.215349 6.409062 7.848830 10.085309 3.494321 38 H 3.797858 2.055208 4.152950 9.740333 1.936726 39 H 5.212500 3.577062 4.908172 11.445803 2.724766 40 H 7.582952 5.776264 5.184046 15.051445 4.715226 41 H 7.523455 5.203281 5.605536 13.909306 4.717900 42 H 6.400235 3.226300 2.155050 13.071922 3.916519 43 H 3.358605 7.323506 8.675114 7.725185 5.770458 44 H 7.265472 2.101903 2.150913 12.360120 4.910854 45 H 4.092396 8.463839 10.135021 5.635983 7.100207 46 H 2.469264 5.932200 8.091642 5.651793 4.804743 47 H 5.842723 9.921748 11.777386 3.488639 8.902052 48 H 4.861378 7.893051 10.094020 3.487858 7.223532 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842074 4.493778 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423693 5.880131 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855466 5.829071 20 C 4.722694 4.816541 2.436770 4.643051 6.144650 21 C 4.797882 2.528004 3.431146 6.003088 5.393368 22 C 3.914127 4.505156 6.161812 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162716 6.512454 24 C 4.939840 5.570888 7.019271 5.312006 3.585225 25 C 5.598230 3.473735 4.010459 6.515852 6.179950 26 C 6.159174 6.716594 8.316774 6.568966 4.720259 27 C 5.224668 5.822219 7.024049 5.364052 4.127368 28 C 7.354167 7.855849 9.421994 7.643061 5.971359 29 C 6.588017 7.103816 8.298218 6.631005 5.513019 30 C 7.537123 8.023621 9.412984 7.668824 6.301246 31 C 8.921036 9.361507 10.721542 8.980810 7.721405 32 H 1.095026 2.807070 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897712 4.203726 3.032328 35 H 2.160379 4.171546 3.510874 1.090479 2.737329 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765761 3.750082 39 H 3.734348 3.917319 2.133454 3.576355 4.908110 40 H 5.159648 5.044413 3.426063 5.647464 6.479544 41 H 5.603599 5.735987 3.423553 5.339168 6.998870 42 H 4.941870 2.860904 3.751945 6.230067 5.527924 43 H 4.948928 5.362886 7.158449 5.825837 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334182 6.887185 8.583438 6.863110 4.839226 46 H 4.579992 5.212759 6.172626 4.622254 3.727304 47 H 8.291489 8.764140 10.409935 8.611908 6.866475 48 H 7.059685 7.540733 8.549404 6.971565 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401577 4.185873 6.868522 4.128868 4.805680 22 C 6.651426 7.246890 1.368359 8.006976 8.521082 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745735 1.475051 9.257619 9.116914 25 C 4.533769 4.154341 7.383657 5.130472 4.786734 26 C 9.125238 9.106564 2.508086 10.486772 10.473626 27 C 8.098382 7.515912 2.484279 9.394694 8.888343 28 C 10.321110 10.100867 3.778926 11.674090 11.479335 29 C 9.421820 8.687399 3.763702 10.699798 10.047165 30 C 10.453325 9.913215 4.266679 11.770253 11.286013 31 C 11.807307 11.138914 5.704639 13.108803 12.500367 32 H 2.765817 3.845693 4.315068 3.985491 4.810485 33 H 4.123063 4.471048 3.658267 5.449168 5.722676 34 H 2.942120 4.210395 4.678867 4.230090 5.210260 35 H 4.552813 3.775093 4.070736 5.569217 4.934511 36 H 3.383037 2.957974 5.335180 4.158128 3.802927 37 H 4.575416 4.589122 4.290361 5.533031 5.540164 38 H 3.962984 2.852510 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334829 4.694001 7.093378 3.997002 5.205261 43 H 7.566883 8.281937 2.213608 8.913895 9.544528 44 H 5.408040 4.673710 8.124523 5.877127 5.189391 45 H 9.248787 9.498290 2.735456 10.613618 10.840180 46 H 7.329484 6.550645 2.673134 8.580917 7.912125 47 H 11.257254 11.134351 4.655281 12.619151 12.511490 48 H 9.760955 8.771226 4.633783 10.983290 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756788 8.825572 0.000000 24 C 7.932656 2.536754 9.768171 0.000000 25 C 2.091380 7.701585 5.218110 8.161547 0.000000 26 C 9.016673 3.022850 11.071966 1.401331 9.327146 27 C 8.097739 3.766678 9.713783 1.400830 7.978428 28 C 10.092636 4.404630 12.174688 2.421930 10.200879 29 C 9.278289 4.948051 10.948606 2.421955 8.979519 30 C 10.209962 5.203197 12.118232 2.791769 10.042135 31 C 11.472139 6.616984 13.395277 4.229745 11.160862 32 H 4.769911 4.230656 4.837879 5.697189 5.924883 33 H 3.245937 3.816543 6.102169 4.690354 3.888579 34 H 2.642890 4.443041 5.188468 5.969773 4.134629 35 H 6.321158 4.869408 5.695647 4.862483 6.510623 36 H 5.984885 5.798555 4.303496 6.374878 6.461485 37 H 6.875295 4.678240 5.931024 5.331023 7.535735 38 H 3.771041 5.621911 5.057838 5.622008 3.251372 39 H 4.681275 7.217049 3.372359 7.354217 4.239330 40 H 4.580729 8.523524 2.163012 9.986186 5.828804 41 H 5.642704 9.388621 2.141469 9.781375 5.301370 42 H 1.081183 6.860301 4.882258 8.271657 3.152297 43 H 7.556096 1.079913 9.796086 2.941719 8.487506 44 H 3.135697 8.551165 5.751585 8.773856 1.080495 45 H 9.161715 2.727305 11.317065 2.161939 9.694131 46 H 7.452113 4.030745 8.802833 2.146602 7.216426 47 H 10.967302 5.068589 13.169405 3.406316 11.137841 48 H 9.607205 5.890280 11.100384 3.406658 9.083316 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805642 6.152139 8.075715 7.531145 8.391602 33 H 5.790993 4.968520 6.890027 6.212711 7.070276 34 H 7.000875 6.436880 8.233022 7.758055 8.565587 35 H 6.182780 4.661274 7.123078 5.844551 6.977062 36 H 7.650669 6.348499 8.708102 7.583906 8.677952 37 H 6.461627 5.534650 7.555176 6.775339 7.690777 38 H 6.961056 5.265407 7.823496 6.355143 7.558985 39 H 8.745032 6.945282 9.631404 8.024838 9.310717 40 H 11.157120 10.229991 12.392810 11.561928 12.577258 41 H 11.162608 9.422455 12.094647 10.502265 11.793793 42 H 9.285902 8.598185 10.441530 9.833463 10.689225 43 H 2.916433 4.304149 4.247116 5.302380 5.277113 44 H 9.946149 8.446736 10.719044 9.338829 10.440344 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395810 3.329843 0.000000 34 H 9.944222 2.562702 1.782589 0.000000 35 H 8.225649 3.061660 4.268074 4.699099 0.000000 36 H 9.962455 2.502750 4.747442 4.522412 1.777525 37 H 9.003381 2.488263 4.908821 4.831631 1.774765 38 H 8.739337 4.038688 2.567067 3.506803 3.449901 39 H 10.467700 4.299868 4.513670 4.670841 3.444435 40 H 13.942300 4.520555 6.127527 4.696459 6.455540 41 H 12.944051 5.784575 6.577342 6.217749 5.485596 42 H 11.998126 4.678501 3.636796 2.534850 6.707000 43 H 6.619225 5.166829 4.631549 5.204885 5.932001 44 H 11.470923 6.865010 4.778154 5.186414 7.124646 45 H 4.587410 6.826087 5.996166 7.005291 6.638248 46 H 4.600929 5.591829 4.464440 5.936726 3.820822 47 H 2.674192 8.951256 7.785071 9.073332 8.137826 48 H 2.673171 8.067468 6.698078 8.297817 6.072979 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800759 0.000000 39 H 3.093382 4.631359 2.391060 0.000000 40 H 4.977875 6.202300 5.988738 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502005 4.297544 42 H 6.205815 6.991658 4.582243 5.346688 4.211627 43 H 6.842895 5.655456 6.600197 8.272007 9.364268 44 H 7.148116 8.296824 3.768506 4.600384 6.604084 45 H 7.950581 6.661323 7.481497 9.248910 11.196143 46 H 5.532129 4.945135 4.343746 5.923238 9.467846 47 H 9.688493 8.460751 8.857917 10.691072 13.300755 48 H 7.839238 7.199045 6.447353 8.003397 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128409 0.000000 43 H 10.430953 7.511395 0.000000 44 H 5.504404 4.168697 9.340393 0.000000 45 H 11.600739 9.309149 2.267588 10.392437 0.000000 46 H 8.400486 8.019918 4.773712 7.653152 4.295278 47 H 13.147821 11.269410 4.703298 11.666487 2.461430 48 H 10.446679 10.252933 6.322228 9.328079 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553930069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000686 -0.000003167 -0.000001964 2 9 0.000000474 -0.000002424 -0.000000172 3 9 -0.000000263 0.000001278 0.000000515 4 8 -0.000000313 0.000001403 0.000000658 5 7 -0.000000036 -0.000001183 0.000003073 6 7 0.000000104 -0.000000226 -0.000001485 7 7 -0.000000244 0.000000263 0.000003794 8 7 -0.000000015 -0.000001289 0.000005265 9 7 -0.000000469 0.000002751 -0.000000949 10 6 0.000000046 0.000000014 0.000000228 11 6 0.000000191 -0.000000435 -0.000001554 12 6 0.000000242 -0.000001456 0.000001432 13 6 -0.000000069 0.000000376 0.000000323 14 6 -0.000000025 0.000001020 -0.000002766 15 6 0.000000346 -0.000001056 -0.000001695 16 6 0.000000146 -0.000000885 0.000000137 17 6 -0.000000453 0.000001930 0.000000538 18 6 0.000000323 -0.000001116 -0.000001688 19 6 0.000000052 -0.000000608 0.000000098 20 6 -0.000000475 0.000002253 0.000000694 21 6 0.000000060 -0.000001894 0.000003879 22 6 0.000000647 -0.000002759 -0.000001880 23 6 -0.000000186 0.000000983 0.000000449 24 6 0.000000171 -0.000000313 -0.000001502 25 6 -0.000000372 0.000000078 0.000005283 26 6 0.000000329 -0.000001133 -0.000001909 27 6 -0.000000198 0.000001328 -0.000000996 28 6 0.000000153 -0.000000350 -0.000001763 29 6 -0.000000330 0.000002111 -0.000000826 30 6 -0.000000157 0.000001284 -0.000001240 31 6 -0.000000338 0.000002094 -0.000001078 32 1 0.000000380 -0.000001439 -0.000001945 33 1 0.000000176 -0.000001418 0.000001598 34 1 0.000000407 -0.000002602 0.000001017 35 1 -0.000000234 0.000002008 -0.000002399 36 1 -0.000000114 0.000001477 -0.000002722 37 1 0.000000124 0.000000669 -0.000004036 38 1 -0.000000415 0.000001551 0.000001876 39 1 -0.000000588 0.000002907 0.000000786 40 1 0.000000318 -0.000001602 -0.000000021 41 1 -0.000000711 0.000003480 0.000000923 42 1 0.000000388 -0.000003148 0.000003379 43 1 0.000000846 -0.000003732 -0.000002008 44 1 -0.000000573 0.000001020 0.000006175 45 1 0.000000593 -0.000002383 -0.000002342 46 1 -0.000000330 0.000001952 -0.000000693 47 1 0.000000321 -0.000000988 -0.000002058 48 1 -0.000000618 0.000003376 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= 9.09D-12 DEPred=-3.28D-11 R=-2.77D-01 Trust test=-2.77D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00084 0.00270 0.00371 0.00481 0.00588 Eigenvalues --- 0.00938 0.00977 0.01342 0.01509 0.01525 Eigenvalues --- 0.01637 0.01850 0.01963 0.02092 0.02110 Eigenvalues --- 0.02148 0.02156 0.02187 0.02195 0.02199 Eigenvalues --- 0.02205 0.02211 0.02217 0.02240 0.02259 Eigenvalues --- 0.02273 0.02283 0.02303 0.02334 0.02491 Eigenvalues --- 0.02514 0.02740 0.02842 0.02993 0.04091 Eigenvalues --- 0.04884 0.05271 0.05372 0.05637 0.05705 Eigenvalues --- 0.05740 0.05857 0.06696 0.07099 0.07202 Eigenvalues --- 0.07867 0.08467 0.08847 0.09256 0.12430 Eigenvalues --- 0.14058 0.14815 0.15346 0.15959 0.15998 Eigenvalues --- 0.16000 0.16003 0.16008 0.16009 0.16019 Eigenvalues --- 0.16039 0.16054 0.16108 0.16297 0.17318 Eigenvalues --- 0.17679 0.19861 0.20523 0.20986 0.22062 Eigenvalues --- 0.22469 0.22791 0.23088 0.23761 0.24095 Eigenvalues --- 0.24260 0.24609 0.24923 0.25005 0.25242 Eigenvalues --- 0.25673 0.25973 0.26439 0.26977 0.27939 Eigenvalues --- 0.28347 0.29479 0.29979 0.31360 0.31675 Eigenvalues --- 0.32650 0.33851 0.34154 0.34207 0.34558 Eigenvalues --- 0.34577 0.34613 0.34968 0.35095 0.35406 Eigenvalues --- 0.35466 0.35487 0.35532 0.35626 0.35683 Eigenvalues --- 0.35707 0.35820 0.35938 0.36193 0.36644 Eigenvalues --- 0.37380 0.40115 0.41589 0.42369 0.42550 Eigenvalues --- 0.42948 0.43507 0.44522 0.46014 0.46201 Eigenvalues --- 0.46460 0.46884 0.47343 0.47590 0.47674 Eigenvalues --- 0.48165 0.49318 0.49794 0.50687 0.52364 Eigenvalues --- 0.52931 0.53405 0.55342 0.56566 0.60657 Eigenvalues --- 0.64238 0.66334 1.30137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.31959299D-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= 8.42512186D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 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1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04227 D49 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D50 1.18266 -0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93614 0.00000 0.00000 0.00000 0.00000 -0.93614 D53 2.20682 0.00000 0.00000 0.00000 0.00000 2.20682 D54 1.10635 -0.00000 0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 -0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 -0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11956 0.00000 0.00000 -0.00000 -0.00000 3.11955 D59 1.02711 0.00000 0.00000 -0.00000 -0.00000 1.02711 D60 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 -0.00000 0.00000 -0.00000 -0.00000 1.05354 D62 -1.03890 -0.00000 0.00000 -0.00000 -0.00000 -1.03890 D63 1.86195 -0.00000 0.00000 -0.00000 -0.00000 1.86195 D64 -1.28270 -0.00000 0.00000 -0.00000 -0.00000 -1.28270 D65 -2.25687 -0.00000 0.00000 -0.00000 -0.00000 -2.25687 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-0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.048629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551649 2.612939 2 9 0 -3.555105 -0.922810 1.741021 3 9 0 -6.939254 -0.986345 -1.489698 4 8 0 -0.783661 0.305899 -1.222780 5 7 0 -2.202666 2.004552 0.783897 6 7 0 1.568933 -1.037420 0.238784 7 7 0 -1.993811 2.742336 -0.326038 8 7 0 -3.828351 3.466532 0.764714 9 7 0 8.696019 0.782053 -1.730444 10 6 0 -1.506524 -0.179906 -0.117323 11 6 0 -0.867712 -1.538434 0.290343 12 6 0 -1.386797 0.833842 1.046047 13 6 0 -2.976339 -0.397636 -0.489752 14 6 0 -0.783183 -2.491321 -0.904676 15 6 0 0.498404 -1.350267 0.899352 16 6 0 -3.934560 -0.763543 0.453684 17 6 0 -3.420672 -0.238468 -1.802997 18 6 0 2.668657 -0.933049 1.066940 19 6 0 -5.270123 -0.967439 0.153961 20 6 0 -4.752578 -0.434097 -2.157533 21 6 0 -3.305250 2.438816 1.412658 22 6 0 2.415551 -1.174321 2.389865 23 6 0 -5.652258 -0.795302 -1.167874 24 6 0 3.973396 -0.574189 0.479870 25 6 0 -2.992463 3.607961 -0.292961 26 6 0 5.157648 -0.666660 1.223326 27 6 0 4.033523 -0.131399 -0.847777 28 6 0 6.374792 -0.316696 0.660803 29 6 0 5.246257 0.219570 -1.421613 30 6 0 6.420271 0.128626 -0.665915 31 6 0 7.680871 0.490566 -1.255545 32 1 0 -1.519940 -1.970048 1.056757 33 1 0 -0.342303 1.143734 1.130165 34 1 0 -1.717416 0.407339 1.992959 35 1 0 -0.124242 -2.073184 -1.666321 36 1 0 -1.773020 -2.650713 -1.338322 37 1 0 -0.383650 -3.455790 -0.584240 38 1 0 -1.025751 1.241046 -1.342337 39 1 0 -2.695435 0.037639 -2.559354 40 1 0 -5.980281 -1.247161 0.921826 41 1 0 -5.094464 -0.311546 -3.178032 42 1 0 -3.673170 1.985843 2.322827 43 1 0 3.094753 -1.143886 3.228895 44 1 0 -3.114151 4.364728 -1.054514 45 1 0 5.135031 -1.025829 2.246393 46 1 0 3.116504 -0.064152 -1.421050 47 1 0 7.289143 -0.391439 1.238432 48 1 0 5.289838 0.564433 -2.448584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531808 4.239663 6.295431 0.000000 5 N 4.975179 3.363723 6.045657 2.987599 0.000000 6 N 2.561260 5.340937 8.682136 3.078209 4.876033 7 N 5.885883 4.488169 6.301950 2.864408 1.349036 8 N 7.044487 4.504905 5.881174 4.817663 2.186460 9 N 9.345424 12.847087 15.736802 9.505197 11.251566 10 C 3.802654 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818173 12 C 3.569619 2.875826 6.369683 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826882 14 C 3.953377 4.140470 6.364307 2.815250 5.007903 15 C 1.744671 4.161977 7.820406 2.981614 4.308586 16 C 5.224513 1.351514 3.585325 3.725909 3.281897 17 C 6.219247 3.611989 3.610803 2.754417 3.634102 18 C 2.535090 6.260168 9.942393 4.323923 5.695560 19 C 6.535729 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593590 21 C 5.819578 3.386854 5.775931 4.225314 1.341499 22 C 1.715363 6.011072 10.129102 5.047496 5.832007 23 C 7.479771 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641359 11.096621 5.128661 6.699707 25 C 7.008947 4.998153 6.173895 4.080071 2.086701 26 C 4.698799 8.731877 12.401521 6.498342 7.842365 27 C 4.972762 8.057014 11.024737 4.851507 6.790780 28 C 6.074041 10.006853 13.503218 7.428255 8.886852 29 C 6.290231 9.421850 12.245225 6.033813 7.971003 30 C 6.756129 10.315376 13.431258 7.227598 8.942935 31 C 8.189864 11.714273 14.696399 8.466610 10.204694 32 H 2.789597 2.388895 6.068036 3.304289 4.042031 33 H 3.266877 3.868571 7.410848 2.536358 2.078908 34 H 3.216432 2.282514 6.429529 3.350099 2.061162 35 H 4.400102 4.970328 6.903391 2.508306 5.191469 36 H 4.818932 3.955228 5.429825 3.119894 5.134190 37 H 3.892185 4.677708 7.063566 3.836411 5.915738 38 H 5.159656 4.537290 6.320799 0.973346 2.547340 39 H 6.418623 4.489401 4.494741 2.348036 3.910102 40 H 6.953086 2.580265 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773601 5.424361 42 H 5.676764 2.968619 5.834086 4.872659 2.128624 43 H 2.451553 6.817862 11.089239 6.079587 6.629730 44 H 7.964962 5.997293 6.592024 4.683331 3.127457 45 H 4.424565 8.705427 12.639156 6.988532 8.072416 46 H 4.904317 7.432789 10.098189 3.922696 6.118407 47 H 6.775134 10.868885 14.499789 8.468413 9.800092 48 H 7.116331 9.899378 12.364265 6.201357 8.286162 6 7 8 9 10 6 N 0.000000 7 N 5.224818 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614702 10.958446 13.049601 0.000000 10 C 3.212565 2.969934 4.411959 10.373977 0.000000 11 C 2.488154 4.469118 5.834389 10.046551 1.555593 12 C 3.590214 2.427639 3.601582 10.458239 1.547724 13 C 4.647535 3.294175 4.151073 11.797242 1.531818 14 C 2.992286 5.402926 6.896081 10.062412 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514492 4.082359 4.242824 12.910879 2.561648 17 C 5.450078 3.619742 4.526187 12.159807 2.551252 18 C 1.380626 6.098152 7.852310 6.862654 4.404752 19 C 6.839939 4.972629 4.702321 14.200873 3.854669 20 C 6.787328 4.588561 4.960709 13.510225 3.842386 21 C 6.100807 2.198877 1.322750 12.516166 3.526182 22 C 2.315741 6.492982 7.947639 7.761998 4.759993 23 C 7.360904 5.158275 5.022426 14.445677 4.320819 24 C 2.460518 6.874328 8.790667 5.387768 5.526448 25 C 6.532124 1.322008 1.355502 12.110852 4.072689 26 C 3.739741 8.072493 9.901605 4.831520 6.815090 27 C 2.841777 6.697711 8.795130 4.832428 5.588206 28 C 4.877892 8.964656 10.882452 3.509046 7.920817 29 C 4.226069 7.744884 9.882879 3.508934 6.889181 30 C 5.070861 8.817243 10.873021 2.595999 7.951744 31 C 6.474840 9.976669 12.058193 1.158023 9.281881 32 H 3.328665 4.933887 5.913583 10.941131 2.140853 33 H 3.033944 2.720943 4.204934 9.487105 2.159551 34 H 3.995565 3.302476 3.914498 11.065430 2.200596 35 H 2.751195 5.336749 7.093576 9.271110 2.809733 36 H 4.032199 5.491671 6.787329 11.024447 2.768889 37 H 3.215348 6.409061 7.848834 10.085310 3.494321 38 H 3.797859 2.055207 4.152953 9.740334 1.936726 39 H 5.212501 3.577061 4.908181 11.445806 2.724766 40 H 7.582952 5.776261 5.184051 15.051445 4.715226 41 H 7.523455 5.203279 5.605548 13.909309 4.717900 42 H 6.400234 3.226300 2.155050 13.071914 3.916523 43 H 3.358605 7.323507 8.675109 7.725183 5.770458 44 H 7.265473 2.101903 2.150913 12.360120 4.910855 45 H 4.092394 8.463856 10.135033 5.635983 7.100211 46 H 2.469267 5.932180 8.091620 5.651793 4.804737 47 H 5.842721 9.921762 11.777395 3.488639 8.902055 48 H 4.861380 7.893035 10.094000 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842075 4.493777 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423692 5.880131 4.269740 2.216338 19 C 4.441380 4.372716 2.449588 4.855467 5.829071 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797885 2.528004 3.431152 6.003092 5.393367 22 C 3.914127 4.505155 6.161811 4.777069 2.434757 23 C 5.056730 5.074417 2.789001 5.162717 6.512454 24 C 4.939840 5.570887 7.019271 5.312006 3.585224 25 C 5.598231 3.473735 4.010461 6.515854 6.179950 26 C 6.159173 6.716598 8.316776 6.568961 4.720258 27 C 5.224670 5.822210 7.024047 5.364059 4.127368 28 C 7.354166 7.855853 9.421995 7.643058 5.971358 29 C 6.588019 7.103808 8.298217 6.631011 5.513019 30 C 7.537123 8.023619 9.412985 7.668825 6.301246 31 C 8.921036 9.361505 10.721543 8.980811 7.721404 32 H 1.095026 2.807071 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897711 4.203726 3.032327 35 H 2.160379 4.171545 3.510874 1.090479 2.737330 36 H 2.170091 4.239872 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765761 3.750083 39 H 3.734347 3.917319 2.133454 3.576354 4.908110 40 H 5.159648 5.044412 3.426063 5.647466 6.479544 41 H 5.603598 5.735987 3.423553 5.339168 6.998870 42 H 4.941874 2.860904 3.751953 6.230072 5.527923 43 H 4.948928 5.362884 7.158449 5.825837 3.494337 44 H 6.457744 4.456822 4.797715 7.243016 7.037707 45 H 6.334179 6.887195 8.583440 6.863101 4.839224 46 H 4.579995 5.212743 6.172623 4.622267 3.727306 47 H 8.291487 8.764147 10.409937 8.611902 6.866474 48 H 7.059687 7.540721 8.549402 6.971575 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401582 4.185881 6.868520 4.128875 4.805689 22 C 6.651425 7.246890 1.368359 8.006975 8.521082 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745736 1.475051 9.257619 9.116915 25 C 4.533770 4.154345 7.383657 5.130473 4.786738 26 C 9.125239 9.106566 2.508086 10.486773 10.473627 27 C 8.098380 7.515912 2.484279 9.394694 8.888344 28 C 10.321111 10.100869 3.778926 11.674091 11.479337 29 C 9.421818 8.687400 3.763702 10.699798 10.047167 30 C 10.453325 9.913217 4.266679 11.770253 11.286015 31 C 11.807307 11.138916 5.704639 13.108803 12.500369 32 H 2.765817 3.845692 4.315068 3.985491 4.810484 33 H 4.123062 4.471048 3.658266 5.449168 5.722677 34 H 2.942119 4.210395 4.678866 4.230089 5.210260 35 H 4.552813 3.775092 4.070737 5.569218 4.934511 36 H 3.383039 2.957974 5.335180 4.158130 3.802928 37 H 4.575418 4.589122 4.290360 5.533033 5.540164 38 H 3.962984 2.852510 4.917312 5.013083 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334838 4.694011 7.093374 3.997013 5.205272 43 H 7.566882 8.281937 2.213608 8.913894 9.544528 44 H 5.408040 4.673713 8.124524 5.877128 5.189394 45 H 9.248788 9.498292 2.735456 10.613619 10.840181 46 H 7.329481 6.550644 2.673134 8.580915 7.912125 47 H 11.257256 11.134353 4.655281 12.619152 12.511492 48 H 9.760952 8.771226 4.633783 10.983289 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836466 0.000000 23 C 4.756796 8.825571 0.000000 24 C 7.932653 2.536754 9.768171 0.000000 25 C 2.091380 7.701584 5.218113 8.161547 0.000000 26 C 9.016677 3.022851 11.071967 1.401331 9.327155 27 C 8.097726 3.766676 9.713783 1.400830 7.978416 28 C 10.092639 4.404630 12.174690 2.421930 10.200886 29 C 9.278277 4.948050 10.948606 2.421955 8.979508 30 C 10.209957 5.203196 12.118233 2.791769 10.042133 31 C 11.472134 6.616983 13.395278 4.229745 11.160860 32 H 4.769914 4.230656 4.837878 5.697189 5.924884 33 H 3.245935 3.816542 6.102169 4.690352 3.888579 34 H 2.642889 4.443040 5.188468 5.969772 4.134628 35 H 6.321161 4.869409 5.695647 4.862485 6.510624 36 H 5.984891 5.798555 4.303497 6.374879 6.461488 37 H 6.875299 4.678240 5.931025 5.331023 7.535737 38 H 3.771043 5.621912 5.057837 5.622009 3.251374 39 H 4.681282 7.217050 3.372359 7.354219 4.239335 40 H 4.580734 8.523523 2.163012 9.986185 5.828805 41 H 5.642713 9.388620 2.141469 9.781376 5.301375 42 H 1.081183 6.860296 4.882269 8.271652 3.152297 43 H 7.556091 1.079913 9.796085 2.941718 8.487503 44 H 3.135697 8.551165 5.751587 8.773857 1.080495 45 H 9.161726 2.727307 11.317065 2.161939 9.694147 46 H 7.452093 4.030743 8.802833 2.146602 7.216404 47 H 10.967309 5.068590 13.169407 3.406316 11.137854 48 H 9.607187 5.890279 11.100385 3.406658 9.083297 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152141 8.075714 7.531147 8.391602 33 H 5.790999 4.968509 6.890031 6.212701 7.070273 34 H 7.000879 6.436872 8.233025 7.758047 8.565585 35 H 6.182776 4.661282 7.123075 5.844558 6.977064 36 H 7.650664 6.348506 8.708099 7.583912 8.677954 37 H 6.461619 5.534658 7.555169 6.775347 7.690777 38 H 6.961062 5.265402 7.823501 6.355139 7.558986 39 H 8.745034 6.945283 9.631407 8.024839 9.310720 40 H 11.157121 10.229990 12.392810 11.561927 12.577257 41 H 11.162610 9.422457 12.094649 10.502267 11.793795 42 H 9.285904 8.598172 10.441530 9.833450 10.689218 43 H 2.916434 4.304146 4.247116 5.302378 5.277112 44 H 9.946159 8.446724 10.719053 9.338818 10.440344 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395807 3.329844 0.000000 34 H 9.944219 2.562702 1.782589 0.000000 35 H 8.225651 3.061660 4.268073 4.699099 0.000000 36 H 9.962457 2.502749 4.747443 4.522412 1.777525 37 H 9.003381 2.488263 4.908821 4.831631 1.774765 38 H 8.739338 4.038688 2.567068 3.506803 3.449900 39 H 10.467703 4.299867 4.513671 4.670841 3.444433 40 H 13.942299 4.520555 6.127526 4.696458 6.455541 41 H 12.944054 5.784574 6.577342 6.217749 5.485595 42 H 11.998119 4.678505 3.636793 2.534849 6.707004 43 H 6.619223 5.166829 4.631547 5.204883 5.932003 44 H 11.470922 6.865011 4.778155 5.186414 7.124647 45 H 4.587410 6.826084 5.996179 7.005300 6.638240 46 H 4.600929 5.591832 4.464419 5.936712 3.820838 47 H 2.674192 8.951254 7.785079 9.073338 8.137821 48 H 2.673171 8.067470 6.698063 8.297806 6.072990 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800758 0.000000 39 H 3.093381 4.631358 2.391060 0.000000 40 H 4.977878 6.202303 5.988737 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502005 4.297544 42 H 6.205823 6.991663 4.582246 5.346696 4.211636 43 H 6.842895 5.655456 6.600198 8.272008 9.364266 44 H 7.148119 8.296825 3.768507 4.600388 6.604083 45 H 7.950572 6.661308 7.481507 9.248912 11.196143 46 H 5.532142 4.945153 4.343733 5.923237 9.467844 47 H 9.688487 8.460740 8.857925 10.691075 13.300756 48 H 7.839248 7.199057 6.447344 8.003397 11.901979 41 42 43 44 45 41 H 0.000000 42 H 6.128420 0.000000 43 H 10.430953 7.511387 0.000000 44 H 5.504408 4.168696 9.340391 0.000000 45 H 11.600739 9.309157 2.267593 10.392454 0.000000 46 H 8.400487 8.019899 4.773708 7.653130 4.295278 47 H 13.147823 11.269414 4.703300 11.666502 2.461430 48 H 10.446681 10.252915 6.322224 9.328060 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552917503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2472 697. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3454 461. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000750 -0.000003158 -0.000001994 2 9 0.000000457 -0.000002424 -0.000000236 3 9 -0.000000307 0.000001270 0.000000506 4 8 -0.000000311 0.000001443 0.000000660 5 7 0.000000047 -0.000001101 0.000003084 6 7 0.000000194 -0.000000159 -0.000001565 7 7 -0.000000256 0.000000204 0.000004095 8 7 -0.000000197 -0.000001224 0.000005181 9 7 -0.000000474 0.000002752 -0.000000958 10 6 -0.000000089 -0.000000014 0.000000276 11 6 0.000000143 -0.000000433 -0.000001590 12 6 0.000000111 -0.000001332 0.000001472 13 6 -0.000000138 0.000000325 0.000000235 14 6 -0.000000027 0.000001008 -0.000002773 15 6 0.000000282 -0.000001126 -0.000001579 16 6 0.000000176 -0.000000872 0.000000049 17 6 -0.000000316 0.000001922 0.000000729 18 6 0.000000256 -0.000001128 -0.000001643 19 6 0.000000190 -0.000000615 0.000000230 20 6 -0.000000487 0.000002264 0.000000663 21 6 0.000000281 -0.000002159 0.000003835 22 6 0.000000664 -0.000002779 -0.000001879 23 6 -0.000000220 0.000000982 0.000000415 24 6 0.000000152 -0.000000300 -0.000001528 25 6 -0.000000344 0.000000157 0.000005153 26 6 0.000000353 -0.000001109 -0.000001884 27 6 -0.000000204 0.000001295 -0.000001005 28 6 0.000000162 -0.000000355 -0.000001658 29 6 -0.000000398 0.000002090 -0.000000884 30 6 -0.000000214 0.000001274 -0.000001225 31 6 -0.000000230 0.000002115 -0.000001110 32 1 0.000000412 -0.000001423 -0.000001960 33 1 0.000000165 -0.000001443 0.000001580 34 1 0.000000459 -0.000002574 0.000000982 35 1 -0.000000230 0.000002007 -0.000002397 36 1 -0.000000105 0.000001488 -0.000002719 37 1 0.000000121 0.000000662 -0.000004027 38 1 -0.000000395 0.000001534 0.000001848 39 1 -0.000000611 0.000002910 0.000000781 40 1 0.000000289 -0.000001608 -0.000000036 41 1 -0.000000728 0.000003487 0.000000891 42 1 0.000000373 -0.000003133 0.000003390 43 1 0.000000821 -0.000003745 -0.000002022 44 1 -0.000000578 0.000001051 0.000006158 45 1 0.000000595 -0.000002349 -0.000002338 46 1 -0.000000310 0.000001929 -0.000000697 47 1 0.000000319 -0.000000958 -0.000002059 48 1 -0.000000605 0.000003352 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006158 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000041 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= -9.09D-13 DEPred=-1.05D-12 R= 8.67D-01 Trust test= 8.67D-01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00046 0.00282 0.00397 0.00478 0.00599 Eigenvalues --- 0.00931 0.00982 0.01372 0.01512 0.01545 Eigenvalues --- 0.01635 0.01851 0.01956 0.02091 0.02111 Eigenvalues --- 0.02148 0.02156 0.02187 0.02194 0.02200 Eigenvalues --- 0.02204 0.02212 0.02216 0.02240 0.02268 Eigenvalues --- 0.02273 0.02283 0.02306 0.02336 0.02498 Eigenvalues --- 0.02526 0.02732 0.02838 0.02983 0.04098 Eigenvalues --- 0.04888 0.05286 0.05376 0.05638 0.05714 Eigenvalues --- 0.05756 0.05849 0.06727 0.07187 0.07330 Eigenvalues --- 0.07896 0.08452 0.08933 0.09279 0.12529 Eigenvalues --- 0.14244 0.15107 0.15580 0.15962 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16012 0.16019 Eigenvalues --- 0.16042 0.16052 0.16107 0.16297 0.17337 Eigenvalues --- 0.17686 0.20307 0.20486 0.21519 0.22075 Eigenvalues --- 0.22511 0.22792 0.23128 0.23765 0.24126 Eigenvalues --- 0.24263 0.24682 0.24920 0.25005 0.25214 Eigenvalues --- 0.25601 0.25981 0.26482 0.26993 0.27990 Eigenvalues --- 0.28598 0.29544 0.30176 0.31389 0.31790 Eigenvalues --- 0.32697 0.33886 0.34143 0.34282 0.34566 Eigenvalues --- 0.34577 0.34654 0.34993 0.35132 0.35405 Eigenvalues --- 0.35470 0.35488 0.35553 0.35627 0.35692 Eigenvalues --- 0.35712 0.35842 0.35943 0.36211 0.36675 Eigenvalues --- 0.37410 0.40176 0.41685 0.42323 0.42680 Eigenvalues --- 0.43106 0.43595 0.44487 0.46025 0.46288 Eigenvalues --- 0.46550 0.46936 0.47358 0.47624 0.47718 Eigenvalues --- 0.48193 0.49496 0.49871 0.50874 0.52439 Eigenvalues --- 0.52933 0.53465 0.55402 0.56570 0.60723 Eigenvalues --- 0.64145 0.66297 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.77719581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11050 0.88950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 -0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 0.00000 -0.00000 2.26363 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 -0.00000 1.87171 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 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1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 -0.00000 0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 0.00000 0.00000 -0.00000 0.00000 2.25214 A60 2.06667 0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 -0.00000 0.00000 2.08198 A62 2.13453 -0.00000 -0.00000 0.00000 0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 0.00000 -0.00000 2.00098 A67 2.12474 0.00000 -0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A71 2.07702 -0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 -0.00000 0.00000 2.10563 A73 2.07684 0.00000 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0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 0.00000 -0.00000 0.00000 -3.13693 D81 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 -0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D86 -3.12656 -0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13887 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95672 -0.00000 -0.00001 -0.00000 -0.00002 -2.95673 D90 0.18496 -0.00000 -0.00001 -0.00000 -0.00002 0.18494 D91 0.19311 -0.00000 -0.00002 -0.00000 -0.00002 0.19310 D92 -2.94840 -0.00000 -0.00002 -0.00000 -0.00002 -2.94842 D93 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 -0.00000 0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 -0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 -0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.262725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551651 2.612937 2 9 0 -3.555105 -0.922814 1.741020 3 9 0 -6.939253 -0.986342 -1.489701 4 8 0 -0.783661 0.305902 -1.222778 5 7 0 -2.202666 2.004552 0.783902 6 7 0 1.568933 -1.037420 0.238783 7 7 0 -1.993811 2.742338 -0.326031 8 7 0 -3.828354 3.466529 0.764719 9 7 0 8.696019 0.782050 -1.730446 10 6 0 -1.506524 -0.179905 -0.117322 11 6 0 -0.867712 -1.538434 0.290341 12 6 0 -1.386798 0.833841 1.046050 13 6 0 -2.976339 -0.397635 -0.489752 14 6 0 -0.783183 -2.491319 -0.904679 15 6 0 0.498404 -1.350268 0.899351 16 6 0 -3.934560 -0.763544 0.453683 17 6 0 -3.420671 -0.238463 -1.802997 18 6 0 2.668657 -0.933050 1.066939 19 6 0 -5.270123 -0.967439 0.153959 20 6 0 -4.752577 -0.434091 -2.157534 21 6 0 -3.305253 2.438811 1.412661 22 6 0 2.415551 -1.174323 2.389865 23 6 0 -5.652257 -0.795299 -1.167876 24 6 0 3.973396 -0.574190 0.479869 25 6 0 -2.992465 3.607961 -0.292954 26 6 0 5.157646 -0.666642 1.223331 27 6 0 4.033526 -0.131418 -0.847784 28 6 0 6.374791 -0.316679 0.660808 29 6 0 5.246260 0.219551 -1.421620 30 6 0 6.420272 0.128624 -0.665917 31 6 0 7.680872 0.490563 -1.255547 32 1 0 -1.519940 -1.970049 1.056754 33 1 0 -0.342304 1.143733 1.130168 34 1 0 -1.717416 0.407336 1.992961 35 1 0 -0.124241 -2.073181 -1.666323 36 1 0 -1.773020 -2.650710 -1.338325 37 1 0 -0.383650 -3.455789 -0.584244 38 1 0 -1.025751 1.241050 -1.342333 39 1 0 -2.695435 0.037645 -2.559353 40 1 0 -5.980281 -1.247163 0.921822 41 1 0 -5.094463 -0.311538 -3.178033 42 1 0 -3.673173 1.985836 2.322829 43 1 0 3.094753 -1.143890 3.228894 44 1 0 -3.114152 4.364730 -1.054506 45 1 0 5.135027 -1.025796 2.246404 46 1 0 3.116509 -0.064185 -1.421062 47 1 0 7.289139 -0.391409 1.238441 48 1 0 5.289842 0.564398 -2.448596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531808 4.239663 6.295431 0.000000 5 N 4.975178 3.363723 6.045657 2.987599 0.000000 6 N 2.561260 5.340937 8.682136 3.078209 4.876033 7 N 5.885882 4.488170 6.301950 2.864409 1.349036 8 N 7.044487 4.504903 5.881169 4.817661 2.186460 9 N 9.345424 12.847088 15.736801 9.505197 11.251568 10 C 3.802654 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818173 12 C 3.569619 2.875826 6.369683 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826882 14 C 3.953378 4.140469 6.364307 2.815250 5.007903 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224513 1.351514 3.585325 3.725909 3.281898 17 C 6.219247 3.611988 3.610803 2.754417 3.634101 18 C 2.535090 6.260168 9.942393 4.323922 5.695560 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593590 21 C 5.819578 3.386852 5.775927 4.225313 1.341499 22 C 1.715362 6.011072 10.129103 5.047495 5.832006 23 C 7.479772 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641359 11.096621 5.128661 6.699708 25 C 7.008947 4.998153 6.173893 4.080071 2.086701 26 C 4.698799 8.731876 12.401520 6.498339 7.842357 27 C 4.972762 8.057017 11.024737 4.851511 6.790792 28 C 6.074041 10.006852 13.503218 7.428252 8.886846 29 C 6.290232 9.421853 12.245225 6.033816 7.971013 30 C 6.756129 10.315377 13.431257 7.227597 8.942938 31 C 8.189865 11.714274 14.696398 8.466610 10.204696 32 H 2.789597 2.388895 6.068037 3.304289 4.042031 33 H 3.266876 3.868572 7.410848 2.536358 2.078907 34 H 3.216431 2.282515 6.429530 3.350099 2.061162 35 H 4.400101 4.970327 6.903391 2.508307 5.191469 36 H 4.818933 3.955226 5.429825 3.119894 5.134189 37 H 3.892186 4.677707 7.063565 3.836411 5.915738 38 H 5.159655 4.537290 6.320799 0.973346 2.547340 39 H 6.418623 4.489401 4.494741 2.348036 3.910101 40 H 6.953087 2.580265 2.608275 5.832339 4.986286 41 H 8.325531 5.190410 2.590189 4.773601 5.424360 42 H 5.676764 2.968617 5.834081 4.872657 2.128624 43 H 2.451553 6.817863 11.089239 6.079586 6.629730 44 H 7.964961 5.997292 6.592022 4.683331 3.127457 45 H 4.424565 8.705424 12.639156 6.988527 8.072401 46 H 4.904318 7.432794 10.098189 3.922704 6.118427 47 H 6.775133 10.868883 14.499788 8.468408 9.800082 48 H 7.116332 9.899382 12.364265 6.201362 8.286179 6 7 8 9 10 6 N 0.000000 7 N 5.224818 0.000000 8 N 7.049317 2.253827 0.000000 9 N 7.614702 10.958448 13.049605 0.000000 10 C 3.212566 2.969935 4.411958 10.373978 0.000000 11 C 2.488154 4.469118 5.834388 10.046550 1.555593 12 C 3.590214 2.427639 3.601582 10.458241 1.547724 13 C 4.647535 3.294176 4.151070 11.797242 1.531818 14 C 2.992286 5.402927 6.896079 10.062410 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514492 4.082360 4.242821 12.910879 2.561648 17 C 5.450077 3.619742 4.526183 12.159806 2.551252 18 C 1.380626 6.098151 7.852311 6.862654 4.404752 19 C 6.839939 4.972630 4.702317 14.200873 3.854669 20 C 6.787328 4.588561 4.960704 13.510223 3.842386 21 C 6.100808 2.198877 1.322750 12.516170 3.526181 22 C 2.315741 6.492981 7.947639 7.761999 4.759992 23 C 7.360903 5.158276 5.022422 14.445676 4.320819 24 C 2.460518 6.874328 8.790669 5.387768 5.526448 25 C 6.532124 1.322009 1.355502 12.110855 4.072689 26 C 3.739742 8.072484 9.901597 4.831520 6.815088 27 C 2.841775 6.697723 8.795143 4.832428 5.588209 28 C 4.877893 8.964649 10.882446 3.509046 7.920815 29 C 4.226068 7.744895 9.882893 3.508934 6.889184 30 C 5.070861 8.817245 10.873025 2.595999 7.951744 31 C 6.474840 9.976671 12.058198 1.158023 9.281882 32 H 3.328665 4.933887 5.913581 10.941131 2.140853 33 H 3.033945 2.720942 4.204935 9.487107 2.159551 34 H 3.995566 3.302476 3.914498 11.065432 2.200596 35 H 2.751194 5.336749 7.093575 9.271108 2.809734 36 H 4.032199 5.491671 6.787326 11.024445 2.768889 37 H 3.215348 6.409061 7.848832 10.085308 3.494321 38 H 3.797859 2.055207 4.152952 9.740335 1.936726 39 H 5.212500 3.577061 4.908177 11.445804 2.724766 40 H 7.582952 5.776261 5.184048 15.051446 4.715226 41 H 7.523455 5.203279 5.605542 13.909307 4.717900 42 H 6.400235 3.226300 2.155050 13.071919 3.916522 43 H 3.358605 7.323506 8.675110 7.725185 5.770457 44 H 7.265473 2.101903 2.150913 12.360123 4.910854 45 H 4.092396 8.463840 10.135018 5.635983 7.100207 46 H 2.469264 5.932203 8.091644 5.651793 4.804744 47 H 5.842723 9.921749 11.777383 3.488639 8.902052 48 H 4.861378 7.893054 10.094021 3.487858 7.223532 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842074 4.493777 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423692 5.880131 4.269740 2.216338 19 C 4.441380 4.372717 2.449588 4.855466 5.829071 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797883 2.528004 3.431150 6.003090 5.393367 22 C 3.914127 4.505155 6.161811 4.777070 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512454 24 C 4.939840 5.570888 7.019271 5.312006 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179950 26 C 6.159174 6.716593 8.316774 6.568966 4.720259 27 C 5.224668 5.822219 7.024049 5.364052 4.127368 28 C 7.354167 7.855849 9.421994 7.643061 5.971359 29 C 6.588017 7.103816 8.298219 6.631004 5.513019 30 C 7.537123 8.023621 9.412985 7.668824 6.301246 31 C 8.921036 9.361507 10.721543 8.980810 7.721405 32 H 1.095026 2.807070 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897712 4.203726 3.032328 35 H 2.160379 4.171546 3.510874 1.090479 2.737330 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765761 3.750083 39 H 3.734348 3.917319 2.133454 3.576355 4.908110 40 H 5.159648 5.044413 3.426063 5.647465 6.479544 41 H 5.603598 5.735987 3.423553 5.339168 6.998870 42 H 4.941872 2.860904 3.751950 6.230070 5.527923 43 H 4.948928 5.362884 7.158449 5.825837 3.494337 44 H 6.457743 4.456822 4.797713 7.243015 7.037706 45 H 6.334182 6.887184 8.583438 6.863111 4.839226 46 H 4.579992 5.212759 6.172627 4.622253 3.727304 47 H 8.291489 8.764139 10.409935 8.611909 6.866475 48 H 7.059685 7.540734 8.549405 6.971565 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401580 4.185878 6.868521 4.128872 4.805685 22 C 6.651425 7.246890 1.368359 8.006976 8.521082 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745736 1.475051 9.257619 9.116915 25 C 4.533769 4.154343 7.383657 5.130471 4.786735 26 C 9.125237 9.106564 2.508086 10.486772 10.473626 27 C 8.098382 7.515913 2.484279 9.394695 8.888344 28 C 10.321109 10.100867 3.778926 11.674090 11.479335 29 C 9.421820 8.687400 3.763702 10.699799 10.047166 30 C 10.453325 9.913216 4.266679 11.770254 11.286014 31 C 11.807307 11.138915 5.704639 13.108803 12.500368 32 H 2.765817 3.845692 4.315069 3.985491 4.810484 33 H 4.123062 4.471048 3.658266 5.449168 5.722676 34 H 2.942120 4.210396 4.678866 4.230090 5.210260 35 H 4.552813 3.775092 4.070737 5.569218 4.934511 36 H 3.383038 2.957974 5.335180 4.158129 3.802928 37 H 4.575417 4.589122 4.290361 5.533032 5.540164 38 H 3.962984 2.852510 4.917311 5.013083 4.166519 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334835 4.694007 7.093375 3.997009 5.205268 43 H 7.566882 8.281936 2.213608 8.913894 9.544528 44 H 5.408039 4.673711 8.124524 5.877126 5.189392 45 H 9.248786 9.498290 2.735456 10.613617 10.840180 46 H 7.329484 6.550646 2.673134 8.580917 7.912126 47 H 11.257254 11.134351 4.655281 12.619151 12.511491 48 H 9.760955 8.771227 4.633783 10.983290 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836466 0.000000 23 C 4.756792 8.825572 0.000000 24 C 7.932655 2.536754 9.768171 0.000000 25 C 2.091380 7.701584 5.218111 8.161548 0.000000 26 C 9.016671 3.022850 11.071966 1.401331 9.327146 27 C 8.097739 3.766678 9.713784 1.400830 7.978429 28 C 10.092634 4.404630 12.174689 2.421930 10.200879 29 C 9.278289 4.948051 10.948607 2.421955 8.979521 30 C 10.209960 5.203197 12.118232 2.791769 10.042136 31 C 11.472138 6.616983 13.395277 4.229745 11.160863 32 H 4.769913 4.230656 4.837879 5.697189 5.924883 33 H 3.245936 3.816541 6.102169 4.690353 3.888579 34 H 2.642890 4.443039 5.188468 5.969772 4.134629 35 H 6.321159 4.869409 5.695647 4.862484 6.510624 36 H 5.984889 5.798556 4.303497 6.374878 6.461486 37 H 6.875297 4.678241 5.931025 5.331023 7.535736 38 H 3.771042 5.621911 5.057837 5.622009 3.251373 39 H 4.681279 7.217049 3.372359 7.354218 4.239333 40 H 4.580732 8.523523 2.163012 9.986186 5.828804 41 H 5.642709 9.388620 2.141469 9.781375 5.301372 42 H 1.081183 6.860297 4.882265 8.271654 3.152297 43 H 7.556092 1.079913 9.796086 2.941719 8.487504 44 H 3.135697 8.551165 5.751584 8.773858 1.080495 45 H 9.161712 2.727305 11.317064 2.161939 9.694131 46 H 7.452114 4.030745 8.802834 2.146602 7.216428 47 H 10.967299 5.068589 13.169405 3.406316 11.137841 48 H 9.607205 5.890280 11.100386 3.406658 9.083318 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805642 6.152139 8.075715 7.531145 8.391602 33 H 5.790992 4.968520 6.890026 6.212711 7.070276 34 H 7.000874 6.436880 8.233021 7.758054 8.565586 35 H 6.182781 4.661274 7.123078 5.844551 6.977063 36 H 7.650669 6.348499 8.708103 7.583906 8.677953 37 H 6.461627 5.534649 7.555176 6.775338 7.690776 38 H 6.961057 5.265409 7.823497 6.355145 7.558987 39 H 8.745032 6.945283 9.631405 8.024839 9.310718 40 H 11.157120 10.229991 12.392809 11.561929 12.577258 41 H 11.162609 9.422456 12.094647 10.502266 11.793794 42 H 9.285898 8.598184 10.441526 9.833461 10.689222 43 H 2.916432 4.304149 4.247116 5.302380 5.277113 44 H 9.946149 8.446738 10.719045 9.338832 10.440346 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395809 3.329844 0.000000 34 H 9.944221 2.562702 1.782589 0.000000 35 H 8.225649 3.061660 4.268073 4.699099 0.000000 36 H 9.962456 2.502750 4.747442 4.522412 1.777525 37 H 9.003380 2.488263 4.908821 4.831631 1.774765 38 H 8.739338 4.038688 2.567067 3.506803 3.449901 39 H 10.467702 4.299867 4.513671 4.670841 3.444434 40 H 13.942300 4.520555 6.127526 4.696459 6.455541 41 H 12.944052 5.784574 6.577342 6.217749 5.485596 42 H 11.998123 4.678503 3.636794 2.534850 6.707002 43 H 6.619224 5.166829 4.631547 5.204882 5.932002 44 H 11.470925 6.865010 4.778155 5.186414 7.124646 45 H 4.587410 6.826087 5.996165 7.005289 6.638249 46 H 4.600929 5.591829 4.464440 5.936726 3.820822 47 H 2.674192 8.951256 7.785070 9.073331 8.137826 48 H 2.673171 8.067468 6.698078 8.297817 6.072979 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800759 0.000000 39 H 3.093382 4.631359 2.391059 0.000000 40 H 4.977877 6.202302 5.988737 4.955757 0.000000 41 H 4.459622 6.229431 4.725964 2.502005 4.297544 42 H 6.205820 6.991661 4.582245 5.346693 4.211633 43 H 6.842895 5.655456 6.600197 8.272007 9.364266 44 H 7.148117 8.296824 3.768507 4.600385 6.604082 45 H 7.950581 6.661323 7.481498 9.248910 11.196142 46 H 5.532129 4.945134 4.343748 5.923239 9.467847 47 H 9.688493 8.460751 8.857918 10.691073 13.300755 48 H 7.839238 7.199043 6.447355 8.003398 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128416 0.000000 43 H 10.430953 7.511389 0.000000 44 H 5.504405 4.168696 9.340391 0.000000 45 H 11.600739 9.309144 2.267587 10.392437 0.000000 46 H 8.400487 8.019918 4.773712 7.653155 4.295278 47 H 13.147822 11.269405 4.703298 11.666488 2.461430 48 H 10.446680 10.252933 6.322227 9.328083 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553377012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3411 3135. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000003149 -0.000001965 2 9 0.000000469 -0.000002414 -0.000000207 3 9 -0.000000286 0.000001273 0.000000509 4 8 -0.000000312 0.000001404 0.000000654 5 7 0.000000028 -0.000001190 0.000003097 6 7 0.000000139 -0.000000214 -0.000001539 7 7 -0.000000287 0.000000235 0.000003917 8 7 -0.000000079 -0.000001246 0.000005206 9 7 -0.000000453 0.000002753 -0.000000959 10 6 -0.000000012 0.000000009 0.000000253 11 6 0.000000181 -0.000000456 -0.000001570 12 6 0.000000176 -0.000001404 0.000001444 13 6 -0.000000097 0.000000347 0.000000312 14 6 -0.000000027 0.000001028 -0.000002758 15 6 0.000000302 -0.000001077 -0.000001662 16 6 0.000000165 -0.000000873 0.000000089 17 6 -0.000000398 0.000001925 0.000000615 18 6 0.000000297 -0.000001124 -0.000001636 19 6 0.000000103 -0.000000604 0.000000137 20 6 -0.000000471 0.000002254 0.000000680 21 6 0.000000154 -0.000001970 0.000003849 22 6 0.000000648 -0.000002765 -0.000001883 23 6 -0.000000197 0.000000978 0.000000467 24 6 0.000000152 -0.000000308 -0.000001521 25 6 -0.000000373 0.000000122 0.000005241 26 6 0.000000346 -0.000001164 -0.000001906 27 6 -0.000000193 0.000001356 -0.000000987 28 6 0.000000196 -0.000000366 -0.000001810 29 6 -0.000000329 0.000002150 -0.000000817 30 6 -0.000000145 0.000001280 -0.000001221 31 6 -0.000000384 0.000002084 -0.000001051 32 1 0.000000397 -0.000001433 -0.000001954 33 1 0.000000177 -0.000001427 0.000001593 34 1 0.000000426 -0.000002588 0.000000997 35 1 -0.000000233 0.000002006 -0.000002401 36 1 -0.000000114 0.000001482 -0.000002724 37 1 0.000000124 0.000000662 -0.000004031 38 1 -0.000000404 0.000001552 0.000001861 39 1 -0.000000599 0.000002902 0.000000781 40 1 0.000000309 -0.000001601 -0.000000029 41 1 -0.000000717 0.000003479 0.000000904 42 1 0.000000387 -0.000003149 0.000003395 43 1 0.000000831 -0.000003738 -0.000002017 44 1 -0.000000574 0.000001028 0.000006171 45 1 0.000000597 -0.000002421 -0.000002350 46 1 -0.000000335 0.000001986 -0.000000683 47 1 0.000000311 -0.000001023 -0.000002076 48 1 -0.000000623 0.000003408 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001694 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 0.000000048 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= 3.14D-11 DEPred=-1.26D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00098 0.00267 0.00354 0.00476 0.00583 Eigenvalues --- 0.00956 0.00977 0.01322 0.01508 0.01518 Eigenvalues --- 0.01642 0.01852 0.01955 0.02092 0.02111 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02199 Eigenvalues --- 0.02205 0.02212 0.02216 0.02240 0.02265 Eigenvalues --- 0.02273 0.02284 0.02304 0.02337 0.02481 Eigenvalues --- 0.02510 0.02750 0.02850 0.02967 0.04092 Eigenvalues --- 0.04885 0.05248 0.05371 0.05636 0.05708 Eigenvalues --- 0.05744 0.05866 0.06694 0.07036 0.07111 Eigenvalues --- 0.07863 0.08428 0.08839 0.09260 0.12364 Eigenvalues --- 0.14067 0.14931 0.15329 0.15963 0.15999 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16040 0.16050 0.16108 0.16287 0.17315 Eigenvalues --- 0.17627 0.19959 0.20563 0.21429 0.22063 Eigenvalues --- 0.22490 0.22786 0.23069 0.23744 0.24092 Eigenvalues --- 0.24255 0.24608 0.24921 0.25004 0.25214 Eigenvalues --- 0.25577 0.25971 0.26445 0.26968 0.27929 Eigenvalues --- 0.28364 0.29503 0.30099 0.31325 0.31683 Eigenvalues --- 0.32625 0.33895 0.34125 0.34189 0.34557 Eigenvalues --- 0.34575 0.34629 0.34972 0.35075 0.35360 Eigenvalues --- 0.35462 0.35486 0.35519 0.35621 0.35691 Eigenvalues --- 0.35707 0.35851 0.35941 0.36206 0.36630 Eigenvalues --- 0.37336 0.40140 0.41349 0.42297 0.42574 Eigenvalues --- 0.43004 0.43548 0.44477 0.46002 0.46164 Eigenvalues --- 0.46456 0.46859 0.47333 0.47584 0.47669 Eigenvalues --- 0.48154 0.49240 0.49777 0.50695 0.52408 Eigenvalues --- 0.52927 0.53331 0.55342 0.56553 0.60619 Eigenvalues --- 0.63892 0.66159 1.30181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.91248602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40721 0.59279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 -0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 -0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 0.00000 1.92937 A12 1.92119 0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 -0.00000 0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 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0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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 0.000007 0.000004 NO Predicted change in Energy=-7.084694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551649 2.612941 2 9 0 -3.555106 -0.922815 1.741020 3 9 0 -6.939251 -0.986344 -1.489704 4 8 0 -0.783660 0.305904 -1.222774 5 7 0 -2.202668 2.004553 0.783902 6 7 0 1.568933 -1.037417 0.238785 7 7 0 -1.993808 2.742341 -0.326028 8 7 0 -3.828363 3.466523 0.764708 9 7 0 8.696019 0.782046 -1.730451 10 6 0 -1.506524 -0.179904 -0.117319 11 6 0 -0.867711 -1.538431 0.290346 12 6 0 -1.386800 0.833844 1.046053 13 6 0 -2.976338 -0.397634 -0.489751 14 6 0 -0.783183 -2.491318 -0.904674 15 6 0 0.498405 -1.350265 0.899355 16 6 0 -3.934560 -0.763545 0.453683 17 6 0 -3.420669 -0.238462 -1.802996 18 6 0 2.668659 -0.933049 1.066940 19 6 0 -5.270122 -0.967441 0.153957 20 6 0 -4.752574 -0.434091 -2.157535 21 6 0 -3.305262 2.438808 1.412653 22 6 0 2.415554 -1.174322 2.389866 23 6 0 -5.652256 -0.795300 -1.167878 24 6 0 3.973397 -0.574189 0.479869 25 6 0 -2.992466 3.607960 -0.292958 26 6 0 5.157649 -0.666652 1.223326 27 6 0 4.033525 -0.131409 -0.847781 28 6 0 6.374793 -0.316690 0.660802 29 6 0 5.246259 0.219559 -1.421619 30 6 0 6.420272 0.128622 -0.665920 31 6 0 7.680872 0.490560 -1.255550 32 1 0 -1.519939 -1.970046 1.056760 33 1 0 -0.342306 1.143736 1.130173 34 1 0 -1.717420 0.407339 1.992964 35 1 0 -0.124241 -2.073181 -1.666318 36 1 0 -1.773020 -2.650710 -1.338319 37 1 0 -0.383650 -3.455788 -0.584238 38 1 0 -1.025748 1.241052 -1.342329 39 1 0 -2.695432 0.037648 -2.559351 40 1 0 -5.980281 -1.247166 0.921820 41 1 0 -5.094459 -0.311537 -3.178034 42 1 0 -3.673188 1.985830 2.322818 43 1 0 3.094756 -1.143889 3.228895 44 1 0 -3.114151 4.364729 -1.054510 45 1 0 5.135032 -1.025814 2.246397 46 1 0 3.116506 -0.064168 -1.421056 47 1 0 7.289144 -0.391428 1.238432 48 1 0 5.289839 0.564414 -2.448592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531807 4.239662 6.295432 0.000000 5 N 4.975181 3.363725 6.045656 2.987598 0.000000 6 N 2.561260 5.340938 8.682135 3.078207 4.876035 7 N 5.885882 4.488175 6.301955 2.864409 1.349036 8 N 7.044492 4.504903 5.881158 4.817657 2.186460 9 N 9.345424 12.847090 15.736798 9.505196 11.251573 10 C 3.802655 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115370 6.351139 2.387083 3.818173 12 C 3.569621 2.875827 6.369682 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953377 4.140466 6.364305 2.815251 5.007902 15 C 1.744671 4.161978 7.820406 2.981612 4.308588 16 C 5.224516 1.351514 3.585325 3.725909 3.281899 17 C 6.219249 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260170 9.942393 4.323921 5.695563 19 C 6.535733 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593588 21 C 5.819584 3.386850 5.775916 4.225309 1.341499 22 C 1.715362 6.011076 10.129105 5.047494 5.832010 23 C 7.479774 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641361 11.096620 5.128659 6.699712 25 C 7.008949 4.998155 6.173892 4.080068 2.086701 26 C 4.698799 8.731880 12.401520 6.498339 7.842366 27 C 4.972762 8.057018 11.024735 4.851508 6.790790 28 C 6.074041 10.006855 13.503217 7.428252 8.886854 29 C 6.290232 9.421853 12.245222 6.033814 7.971012 30 C 6.756129 10.315379 13.431255 7.227596 8.942942 31 C 8.189864 11.714276 14.696396 8.466609 10.204701 32 H 2.789597 2.388893 6.068038 3.304289 4.042031 33 H 3.266877 3.868572 7.410848 2.536358 2.078907 34 H 3.216436 2.282515 6.429529 3.350099 2.061162 35 H 4.400101 4.970325 6.903387 2.508308 5.191470 36 H 4.818932 3.955221 5.429822 3.119896 5.134189 37 H 3.892185 4.677703 7.063563 3.836412 5.915738 38 H 5.159654 4.537291 6.320801 0.973346 2.547339 39 H 6.418624 4.489401 4.494741 2.348036 3.910099 40 H 6.953090 2.580265 2.608275 5.832339 4.986287 41 H 8.325533 5.190410 2.590189 4.773601 5.424358 42 H 5.676773 2.968611 5.834065 4.872653 2.128624 43 H 2.451553 6.817867 11.089242 6.079586 6.629735 44 H 7.964963 5.997296 6.592023 4.683329 3.127458 45 H 4.424565 8.705430 12.639157 6.988528 8.072413 46 H 4.904317 7.432793 10.098186 3.922698 6.118420 47 H 6.775133 10.868887 14.499788 8.468409 9.800093 48 H 7.116332 9.899381 12.364261 6.201358 8.286174 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049318 2.253827 0.000000 9 N 7.614702 10.958447 13.049613 0.000000 10 C 3.212566 2.969936 4.411954 10.373978 0.000000 11 C 2.488154 4.469119 5.834385 10.046550 1.555593 12 C 3.590217 2.427638 3.601581 10.458245 1.547724 13 C 4.647535 3.294179 4.151063 11.797242 1.531818 14 C 2.992286 5.402928 6.896074 10.062410 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534386 16 C 5.514492 4.082365 4.242816 12.910880 2.561648 17 C 5.450076 3.619745 4.526171 12.159804 2.551252 18 C 1.380626 6.098151 7.852316 6.862654 4.404753 19 C 6.839939 4.972635 4.702310 14.200873 3.854669 20 C 6.787327 4.588565 4.960691 13.510220 3.842386 21 C 6.100811 2.198877 1.322750 12.516178 3.526177 22 C 2.315741 6.492981 7.947646 7.761999 4.759994 23 C 7.360903 5.158281 5.022411 14.445674 4.320819 24 C 2.460518 6.874328 8.790675 5.387768 5.526449 25 C 6.532124 1.322008 1.355502 12.110857 4.072687 26 C 3.739741 8.072489 9.901610 4.831520 6.815090 27 C 2.841776 6.697717 8.795142 4.832428 5.588208 28 C 4.877893 8.964653 10.882458 3.509046 7.920817 29 C 4.226068 7.744889 9.882892 3.508934 6.889183 30 C 5.070861 8.817244 10.873031 2.595999 7.951745 31 C 6.474840 9.976671 12.058204 1.158023 9.281882 32 H 3.328665 4.933888 5.913578 10.941131 2.140853 33 H 3.033948 2.720940 4.204937 9.487113 2.159551 34 H 3.995570 3.302476 3.914499 11.065439 2.200596 35 H 2.751194 5.336751 7.093570 9.271107 2.809734 36 H 4.032199 5.491674 6.787318 11.024444 2.768889 37 H 3.215348 6.409063 7.848827 10.085307 3.494321 38 H 3.797857 2.055208 4.152948 9.740333 1.936726 39 H 5.212499 3.577062 4.908165 11.445801 2.724767 40 H 7.582952 5.776267 5.184043 15.051446 4.715226 41 H 7.523454 5.203282 5.605528 13.909303 4.717900 42 H 6.400238 3.226300 2.155050 13.071930 3.916517 43 H 3.358605 7.323507 8.675120 7.725184 5.770459 44 H 7.265472 2.101903 2.150913 12.360123 4.910853 45 H 4.092395 8.463848 10.135035 5.635983 7.100210 46 H 2.469265 5.932191 8.091635 5.651793 4.804741 47 H 5.842722 9.921756 11.777400 3.488639 8.902054 48 H 4.861379 7.893045 10.094015 3.487858 7.223531 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060327 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842071 4.493778 17 C 3.548181 3.661084 1.395485 3.583110 4.888552 18 C 3.670899 4.423696 5.880131 4.269739 2.216338 19 C 4.441379 4.372717 2.449588 4.855463 5.829071 20 C 4.722695 4.816541 2.436770 4.643050 6.144650 21 C 4.797881 2.528004 3.431142 6.003085 5.393369 22 C 3.914127 4.505159 6.161813 4.777069 2.434757 23 C 5.056730 5.074417 2.789001 5.162715 6.512454 24 C 4.939840 5.570892 7.019271 5.312005 3.585224 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159173 6.716600 8.316775 6.568963 4.720258 27 C 5.224669 5.822219 7.024048 5.364055 4.127368 28 C 7.354166 7.855856 9.421995 7.643058 5.971359 29 C 6.588018 7.103817 8.298217 6.631007 5.513019 30 C 7.537123 8.023625 9.412984 7.668824 6.301246 31 C 8.921036 9.361511 10.721542 8.980809 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189104 2.641990 34 H 2.721569 1.089888 2.897711 4.203726 3.032331 35 H 2.160379 4.171547 3.510872 1.090479 2.737330 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750081 39 H 3.734349 3.917318 2.133454 3.576356 4.908110 40 H 5.159647 5.044413 3.426063 5.647462 6.479545 41 H 5.603599 5.735986 3.423553 5.339168 6.998870 42 H 4.941868 2.860904 3.751939 6.230063 5.527926 43 H 4.948928 5.362888 7.158450 5.825836 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334180 6.887194 8.583440 6.863105 4.839225 46 H 4.579993 5.212755 6.172624 4.622260 3.727305 47 H 8.291488 8.764148 10.409936 8.611904 6.866475 48 H 7.059686 7.540732 8.549403 6.971569 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767488 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401573 4.185868 6.868527 4.128864 4.805674 22 C 6.651428 7.246890 1.368359 8.006978 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910268 7.745735 1.475051 9.257619 9.116913 25 C 4.533770 4.154339 7.383659 5.130472 4.786732 26 C 9.125240 9.106564 2.508086 10.486774 10.473625 27 C 8.098381 7.515910 2.484279 9.394694 8.888341 28 C 10.321111 10.100866 3.778926 11.674092 11.479334 29 C 9.421819 8.687397 3.763702 10.699797 10.047163 30 C 10.453326 9.913214 4.266679 11.770253 11.286012 31 C 11.807308 11.138913 5.704639 13.108803 12.500366 32 H 2.765817 3.845694 4.315068 3.985492 4.810487 33 H 4.123063 4.471047 3.658271 5.449168 5.722676 34 H 2.942119 4.210395 4.678872 4.230090 5.210259 35 H 4.552810 3.775091 4.070736 5.569214 4.934509 36 H 3.383033 2.957974 5.335180 4.158125 3.802927 37 H 4.575414 4.589122 4.290360 5.533029 5.540164 38 H 3.962985 2.852511 4.917310 5.013085 4.166521 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334823 4.693994 7.093384 3.996995 5.205252 43 H 7.566885 8.281937 2.213608 8.913897 9.544529 44 H 5.408041 4.673708 8.124524 5.877129 5.189390 45 H 9.248789 9.498290 2.735456 10.613620 10.840180 46 H 7.329482 6.550643 2.673134 8.580915 7.912122 47 H 11.257257 11.134351 4.655281 12.619153 12.511490 48 H 9.760953 8.771223 4.633783 10.983288 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756782 8.825574 0.000000 24 C 7.932662 2.536754 9.768171 0.000000 25 C 2.091380 7.701587 5.218109 8.161549 0.000000 26 C 9.016684 3.022851 11.071966 1.401331 9.327154 27 C 8.097739 3.766677 9.713782 1.400830 7.978424 28 C 10.092647 4.404630 12.174689 2.421930 10.200886 29 C 9.278290 4.948051 10.948604 2.421955 8.979516 30 C 10.209968 5.203197 12.118231 2.791769 10.042138 31 C 11.472146 6.616983 13.395276 4.229745 11.160865 32 H 4.769909 4.230656 4.837880 5.697189 5.924882 33 H 3.245938 3.816545 6.102168 4.690359 3.888579 34 H 2.642890 4.443046 5.188467 5.969778 4.134629 35 H 6.321155 4.869408 5.695644 4.862483 6.510622 36 H 5.984881 5.798555 4.303494 6.374878 6.461484 37 H 6.875293 4.678239 5.931023 5.331022 7.535734 38 H 3.771039 5.621910 5.057839 5.622007 3.251371 39 H 4.681269 7.217049 3.372359 7.354216 4.239327 40 H 4.580725 8.523527 2.163012 9.986187 5.828806 41 H 5.642697 9.388621 2.141469 9.781373 5.301367 42 H 1.081183 6.860308 4.882249 8.271664 3.152297 43 H 7.556103 1.079913 9.796088 2.941719 8.487508 44 H 3.135697 8.551167 5.751585 8.773858 1.080495 45 H 9.161730 2.727306 11.317066 2.161939 9.694143 46 H 7.452107 4.030744 8.802831 2.146602 7.216416 47 H 10.967316 5.068589 13.169406 3.406316 11.137852 48 H 9.607202 5.890280 11.100382 3.406658 9.083309 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391602 33 H 5.791001 4.968520 6.890035 6.212713 7.070281 34 H 7.000883 6.436881 8.233030 7.758057 8.565592 35 H 6.182777 4.661277 7.123075 5.844554 6.977062 36 H 7.650666 6.348502 8.708100 7.583908 8.677952 37 H 6.461622 5.534653 7.555171 6.775341 7.690775 38 H 6.961058 5.265403 7.823497 6.355140 7.558985 39 H 8.745031 6.945280 9.631403 8.024835 9.310716 40 H 11.157122 10.229991 12.392811 11.561928 12.577258 41 H 11.162607 9.422453 12.094645 10.502262 11.793791 42 H 9.285915 8.598187 10.441543 9.833465 10.689233 43 H 2.916433 4.304148 4.247116 5.302379 5.277113 44 H 9.946155 8.446731 10.719050 9.338825 10.440346 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395815 3.329842 0.000000 34 H 9.944227 2.562702 1.782589 0.000000 35 H 8.225649 3.061660 4.268076 4.699100 0.000000 36 H 9.962455 2.502749 4.747443 4.522411 1.777525 37 H 9.003379 2.488263 4.908822 4.831631 1.774765 38 H 8.739337 4.038688 2.567066 3.506803 3.449902 39 H 10.467699 4.299870 4.513670 4.670840 3.444435 40 H 13.942300 4.520555 6.127527 4.696459 6.455537 41 H 12.944049 5.784577 6.577341 6.217748 5.485594 42 H 11.998134 4.678498 3.636797 2.534850 6.706996 43 H 6.619224 5.166829 4.631551 5.204889 5.932001 44 H 11.470925 6.865010 4.778154 5.186414 7.124644 45 H 4.587410 6.826085 5.996177 7.005301 6.638243 46 H 4.600929 5.591830 4.464435 5.936724 3.820829 47 H 2.674192 8.951255 7.785080 9.073342 8.137822 48 H 2.673171 8.067469 6.698077 8.297817 6.072984 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800759 0.000000 39 H 3.093385 4.631361 2.391060 0.000000 40 H 4.977871 6.202298 5.988739 4.955757 0.000000 41 H 4.459623 6.229431 4.725966 2.502005 4.297544 42 H 6.205809 6.991655 4.582241 5.346681 4.211620 43 H 6.842894 5.655455 6.600196 8.272007 9.364271 44 H 7.148116 8.296823 3.768505 4.600381 6.604086 45 H 7.950576 6.661314 7.481500 9.248910 11.196146 46 H 5.532135 4.945143 4.343739 5.923235 9.467845 47 H 9.688489 8.460744 8.857920 10.691072 13.300758 48 H 7.839242 7.199050 6.447348 8.003394 11.901979 41 42 43 44 45 41 H 0.000000 42 H 6.128399 0.000000 43 H 10.430954 7.511404 0.000000 44 H 5.504402 4.168697 9.340394 0.000000 45 H 11.600738 9.309166 2.267590 10.392447 0.000000 46 H 8.400483 8.019914 4.773710 7.653141 4.295278 47 H 13.147820 11.269426 4.703299 11.666497 2.461430 48 H 10.446676 10.252933 6.322226 9.328071 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553689349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2307 2045. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000690 -0.000003181 -0.000001957 2 9 0.000000458 -0.000002418 -0.000000185 3 9 -0.000000275 0.000001277 0.000000511 4 8 -0.000000321 0.000001418 0.000000661 5 7 -0.000000029 -0.000001152 0.000002996 6 7 0.000000135 -0.000000228 -0.000001490 7 7 -0.000000284 0.000000142 0.000003844 8 7 -0.000000037 -0.000001186 0.000005274 9 7 -0.000000474 0.000002759 -0.000000941 10 6 0.000000027 -0.000000010 0.000000265 11 6 0.000000155 -0.000000412 -0.000001565 12 6 0.000000196 -0.000001397 0.000001440 13 6 -0.000000127 0.000000370 0.000000301 14 6 -0.000000023 0.000001001 -0.000002774 15 6 0.000000339 -0.000001061 -0.000001697 16 6 0.000000189 -0.000000873 0.000000112 17 6 -0.000000420 0.000001931 0.000000596 18 6 0.000000298 -0.000001134 -0.000001672 19 6 0.000000076 -0.000000607 0.000000114 20 6 -0.000000460 0.000002258 0.000000680 21 6 0.000000187 -0.000001986 0.000003897 22 6 0.000000662 -0.000002744 -0.000001880 23 6 -0.000000200 0.000000979 0.000000459 24 6 0.000000158 -0.000000310 -0.000001521 25 6 -0.000000375 0.000000086 0.000005274 26 6 0.000000330 -0.000001114 -0.000001915 27 6 -0.000000203 0.000001307 -0.000000994 28 6 0.000000148 -0.000000345 -0.000001712 29 6 -0.000000373 0.000002089 -0.000000835 30 6 -0.000000169 0.000001285 -0.000001223 31 6 -0.000000281 0.000002096 -0.000001114 32 1 0.000000394 -0.000001432 -0.000001954 33 1 0.000000168 -0.000001422 0.000001594 34 1 0.000000421 -0.000002607 0.000000997 35 1 -0.000000227 0.000002015 -0.000002400 36 1 -0.000000105 0.000001476 -0.000002718 37 1 0.000000129 0.000000670 -0.000004036 38 1 -0.000000410 0.000001546 0.000001872 39 1 -0.000000588 0.000002900 0.000000784 40 1 0.000000314 -0.000001602 -0.000000021 41 1 -0.000000719 0.000003479 0.000000913 42 1 0.000000374 -0.000003130 0.000003393 43 1 0.000000839 -0.000003724 -0.000002014 44 1 -0.000000578 0.000001024 0.000006173 45 1 0.000000594 -0.000002368 -0.000002336 46 1 -0.000000321 0.000001935 -0.000000696 47 1 0.000000324 -0.000000967 -0.000002060 48 1 -0.000000607 0.000003364 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000040 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= -4.32D-11 DEPred=-7.08D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00080 0.00272 0.00423 0.00482 0.00577 Eigenvalues --- 0.00936 0.00973 0.01349 0.01510 0.01514 Eigenvalues --- 0.01639 0.01851 0.01954 0.02093 0.02111 Eigenvalues --- 0.02148 0.02156 0.02187 0.02194 0.02199 Eigenvalues --- 0.02204 0.02212 0.02216 0.02240 0.02264 Eigenvalues --- 0.02273 0.02284 0.02305 0.02338 0.02484 Eigenvalues --- 0.02510 0.02760 0.02855 0.02944 0.04096 Eigenvalues --- 0.04882 0.05225 0.05372 0.05638 0.05705 Eigenvalues --- 0.05737 0.05854 0.06686 0.07041 0.07134 Eigenvalues --- 0.07884 0.08469 0.08838 0.09240 0.12312 Eigenvalues --- 0.13910 0.14940 0.15289 0.15969 0.15998 Eigenvalues --- 0.16000 0.16003 0.16008 0.16010 0.16019 Eigenvalues --- 0.16036 0.16049 0.16108 0.16298 0.17322 Eigenvalues --- 0.17708 0.20033 0.20518 0.21125 0.22061 Eigenvalues --- 0.22445 0.22774 0.23093 0.23765 0.24097 Eigenvalues --- 0.24268 0.24655 0.24922 0.25004 0.25208 Eigenvalues --- 0.25607 0.25974 0.26483 0.27049 0.27975 Eigenvalues --- 0.28399 0.29517 0.30168 0.31284 0.31677 Eigenvalues --- 0.32573 0.33849 0.34132 0.34243 0.34560 Eigenvalues --- 0.34575 0.34644 0.34986 0.35094 0.35349 Eigenvalues --- 0.35465 0.35485 0.35537 0.35626 0.35686 Eigenvalues --- 0.35706 0.35862 0.35941 0.36225 0.36647 Eigenvalues --- 0.37419 0.40157 0.41438 0.42325 0.42568 Eigenvalues --- 0.42952 0.43511 0.44476 0.46020 0.46164 Eigenvalues --- 0.46497 0.46832 0.47349 0.47586 0.47666 Eigenvalues --- 0.48176 0.49399 0.49916 0.50783 0.52378 Eigenvalues --- 0.52929 0.53357 0.55358 0.56547 0.60597 Eigenvalues --- 0.63873 0.66162 1.30171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.33851363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76670 0.23330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.652974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551652 2.612936 2 9 0 -3.555104 -0.922810 1.741021 3 9 0 -6.939255 -0.986343 -1.489696 4 8 0 -0.783662 0.305900 -1.222781 5 7 0 -2.202664 2.004551 0.783899 6 7 0 1.568932 -1.037421 0.238782 7 7 0 -1.993813 2.742335 -0.326036 8 7 0 -3.828348 3.466533 0.764723 9 7 0 8.696019 0.782053 -1.730441 10 6 0 -1.506524 -0.179906 -0.117325 11 6 0 -0.867712 -1.538435 0.290339 12 6 0 -1.386796 0.833841 1.046046 13 6 0 -2.976340 -0.397636 -0.489753 14 6 0 -0.783182 -2.491320 -0.904682 15 6 0 0.498403 -1.350269 0.899350 16 6 0 -3.934560 -0.763542 0.453684 17 6 0 -3.420673 -0.238466 -1.802997 18 6 0 2.668656 -0.933051 1.066939 19 6 0 -5.270123 -0.967437 0.153961 20 6 0 -4.752579 -0.434095 -2.157533 21 6 0 -3.305246 2.438816 1.412664 22 6 0 2.415549 -1.174323 2.389864 23 6 0 -5.652259 -0.795300 -1.167874 24 6 0 3.973396 -0.574190 0.479870 25 6 0 -2.992464 3.607961 -0.292956 26 6 0 5.157645 -0.666646 1.223331 27 6 0 4.033525 -0.131413 -0.847782 28 6 0 6.374790 -0.316682 0.660809 29 6 0 5.246260 0.219556 -1.421617 30 6 0 6.420271 0.128626 -0.665914 31 6 0 7.680872 0.490566 -1.255543 32 1 0 -1.519940 -1.970051 1.056752 33 1 0 -0.342302 1.143733 1.130163 34 1 0 -1.717412 0.407337 1.992958 35 1 0 -0.124241 -2.073182 -1.666325 36 1 0 -1.773020 -2.650712 -1.338328 37 1 0 -0.383649 -3.455790 -0.584247 38 1 0 -1.025753 1.241047 -1.342338 39 1 0 -2.695437 0.037640 -2.559355 40 1 0 -5.980281 -1.247159 0.921826 41 1 0 -5.094466 -0.311543 -3.178032 42 1 0 -3.673162 1.985844 2.322835 43 1 0 3.094750 -1.143889 3.228894 44 1 0 -3.114154 4.364728 -1.054508 45 1 0 5.135026 -1.025804 2.246403 46 1 0 3.116508 -0.064177 -1.421059 47 1 0 7.289139 -0.391414 1.238442 48 1 0 5.289842 0.564408 -2.448591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444221 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531809 4.239663 6.295431 0.000000 5 N 4.975177 3.363721 6.045657 2.987599 0.000000 6 N 2.561260 5.340937 8.682137 3.078211 4.876032 7 N 5.885882 4.488166 6.301947 2.864408 1.349036 8 N 7.044484 4.504904 5.881178 4.817664 2.186460 9 N 9.345424 12.847086 15.736803 9.505199 11.251565 10 C 3.802654 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351138 2.387083 3.818173 12 C 3.569618 2.875825 6.369683 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826882 14 C 3.953378 4.140473 6.364309 2.815249 5.007903 15 C 1.744671 4.161977 7.820405 2.981615 4.308586 16 C 5.224511 1.351514 3.585325 3.725909 3.281897 17 C 6.219246 3.611988 3.610803 2.754417 3.634103 18 C 2.535090 6.260166 9.942393 4.323924 5.695558 19 C 6.535727 2.337101 2.342641 4.862627 4.317272 20 C 7.373146 4.107494 2.352134 4.144111 4.593591 21 C 5.819574 3.386853 5.775935 4.225315 1.341499 22 C 1.715362 6.011070 10.129101 5.047497 5.832004 23 C 7.479770 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641357 11.096621 5.128662 6.699705 25 C 7.008946 4.998150 6.173894 4.080072 2.086701 26 C 4.698799 8.731874 12.401521 6.498342 7.842356 27 C 4.972762 8.057016 11.024739 4.851512 6.790787 28 C 6.074041 10.006850 13.503219 7.428254 8.886844 29 C 6.290232 9.421851 12.245227 6.033817 7.971008 30 C 6.756129 10.315375 13.431259 7.227599 8.942934 31 C 8.189865 11.714272 14.696401 8.466612 10.204693 32 H 2.789597 2.388897 6.068035 3.304289 4.042032 33 H 3.266877 3.868571 7.410848 2.536357 2.078907 34 H 3.216428 2.282515 6.429531 3.350099 2.061162 35 H 4.400102 4.970330 6.903393 2.508305 5.191469 36 H 4.818933 3.955231 5.429827 3.119892 5.134190 37 H 3.892186 4.677711 7.063567 3.836410 5.915738 38 H 5.159657 4.537289 6.320798 0.973346 2.547340 39 H 6.418622 4.489401 4.494742 2.348036 3.910103 40 H 6.953084 2.580265 2.608275 5.832339 4.986285 41 H 8.325530 5.190410 2.590189 4.773601 5.424362 42 H 5.676759 2.968621 5.834094 4.872660 2.128624 43 H 2.451553 6.817859 11.089237 6.079588 6.629727 44 H 7.964961 5.997290 6.592022 4.683332 3.127457 45 H 4.424565 8.705423 12.639156 6.988530 8.072402 46 H 4.904317 7.432792 10.098192 3.922703 6.118421 47 H 6.775133 10.868881 14.499789 8.468411 9.800081 48 H 7.116332 9.899380 12.364268 6.201362 8.286172 6 7 8 9 10 6 N 0.000000 7 N 5.224819 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614702 10.958448 13.049600 0.000000 10 C 3.212566 2.969933 4.411961 10.373978 0.000000 11 C 2.488154 4.469117 5.834390 10.046551 1.555593 12 C 3.590212 2.427639 3.601582 10.458237 1.547724 13 C 4.647536 3.294173 4.151076 11.797243 1.531818 14 C 2.992286 5.402925 6.896083 10.062411 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514492 4.082356 4.242825 12.910879 2.561648 17 C 5.450078 3.619740 4.526191 12.159809 2.551252 18 C 1.380626 6.098152 7.852308 6.862654 4.404752 19 C 6.839939 4.972626 4.702323 14.200874 3.854669 20 C 6.787329 4.588559 4.960714 13.510227 3.842386 21 C 6.100806 2.198877 1.322750 12.516163 3.526184 22 C 2.315741 6.492981 7.947634 7.761999 4.759992 23 C 7.360904 5.158272 5.022430 14.445678 4.320819 24 C 2.460518 6.874329 8.790665 5.387768 5.526448 25 C 6.532125 1.322009 1.355502 12.110853 4.072690 26 C 3.739742 8.072487 9.901594 4.831520 6.815088 27 C 2.841776 6.697720 8.795138 4.832428 5.588208 28 C 4.877893 8.964651 10.882442 3.509046 7.920816 29 C 4.226068 7.744893 9.882886 3.508934 6.889183 30 C 5.070861 8.817245 10.873019 2.595999 7.951744 31 C 6.474840 9.976671 12.058192 1.158023 9.281881 32 H 3.328665 4.933886 5.913584 10.941131 2.140853 33 H 3.033942 2.720944 4.204934 9.487102 2.159551 34 H 3.995563 3.302476 3.914498 11.065427 2.200596 35 H 2.751194 5.336747 7.093578 9.271109 2.809734 36 H 4.032199 5.491669 6.787333 11.024446 2.768889 37 H 3.215347 6.409060 7.848836 10.085309 3.494321 38 H 3.797861 2.055207 4.152955 9.740336 1.936726 39 H 5.212502 3.577060 4.908186 11.445808 2.724766 40 H 7.582952 5.776257 5.184052 15.051446 4.715226 41 H 7.523456 5.203277 5.605554 13.909312 4.717900 42 H 6.400232 3.226300 2.155050 13.071909 3.916526 43 H 3.358605 7.323506 8.675104 7.725184 5.770457 44 H 7.265474 2.101903 2.150913 12.360123 4.910854 45 H 4.092395 8.463845 10.135016 5.635983 7.100207 46 H 2.469264 5.932198 8.091637 5.651793 4.804742 47 H 5.842723 9.921753 11.777380 3.488639 8.902052 48 H 4.861378 7.893050 10.094014 3.487858 7.223531 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842077 4.493777 17 C 3.548180 3.661086 1.395485 3.583110 4.888552 18 C 3.670899 4.423690 5.880131 4.269740 2.216338 19 C 4.441380 4.372716 2.449588 4.855469 5.829070 20 C 4.722693 4.816542 2.436769 4.643051 6.144650 21 C 4.797886 2.528004 3.431155 6.003094 5.393366 22 C 3.914127 4.505153 6.161811 4.777070 2.434757 23 C 5.056730 5.074418 2.789001 5.162719 6.512453 24 C 4.939840 5.570885 7.019271 5.312006 3.585224 25 C 5.598231 3.473735 4.010460 6.515854 6.179950 26 C 6.159174 6.716591 8.316774 6.568965 4.720258 27 C 5.224668 5.822214 7.024050 5.364053 4.127368 28 C 7.354167 7.855847 9.421995 7.643061 5.971359 29 C 6.588018 7.103811 8.298219 6.631006 5.513019 30 C 7.537123 8.023617 9.412985 7.668825 6.301246 31 C 8.921036 9.361503 10.721544 8.980811 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897712 4.203726 3.032325 35 H 2.160379 4.171544 3.510876 1.090479 2.737330 36 H 2.170091 4.239872 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722553 38 H 3.227403 2.449602 2.686442 3.765760 3.750084 39 H 3.734346 3.917320 2.133453 3.576353 4.908110 40 H 5.159649 5.044413 3.426063 5.647469 6.479544 41 H 5.603597 5.735988 3.423553 5.339168 6.998870 42 H 4.941875 2.860904 3.751958 6.230076 5.527922 43 H 4.948928 5.362881 7.158447 5.825838 3.494337 44 H 6.457743 4.456822 4.797713 7.243016 7.037707 45 H 6.334181 6.887184 8.583438 6.863109 4.839226 46 H 4.579992 5.212753 6.172627 4.622256 3.727305 47 H 8.291488 8.764138 10.409935 8.611908 6.866475 48 H 7.059686 7.540728 8.549406 6.971567 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401584 4.185886 6.868516 4.128878 4.805694 22 C 6.651423 7.246889 1.368359 8.006973 8.521081 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745737 1.475051 9.257618 9.116916 25 C 4.533768 4.154346 7.383656 5.130471 4.786738 26 C 9.125237 9.106566 2.508086 10.486772 10.473627 27 C 8.098382 7.515915 2.484279 9.394695 8.888346 28 C 10.321109 10.100869 3.778926 11.674090 11.479337 29 C 9.421820 8.687402 3.763702 10.699799 10.047169 30 C 10.453325 9.913219 4.266679 11.770254 11.286017 31 C 11.807307 11.138918 5.704639 13.108804 12.500371 32 H 2.765817 3.845690 4.315068 3.985490 4.810482 33 H 4.123062 4.471048 3.658264 5.449168 5.722677 34 H 2.942120 4.210396 4.678862 4.230091 5.210261 35 H 4.552816 3.775093 4.070737 5.569221 4.934512 36 H 3.383042 2.957973 5.335181 4.158133 3.802928 37 H 4.575420 4.589122 4.290361 5.533035 5.540164 38 H 3.962983 2.852509 4.917314 5.013082 4.166519 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334843 4.694017 7.093369 3.997020 5.205280 43 H 7.566880 8.281936 2.213608 8.913891 9.544527 44 H 5.408037 4.673713 8.124524 5.877124 5.189393 45 H 9.248785 9.498291 2.735456 10.613616 10.840180 46 H 7.329484 6.550648 2.673134 8.580918 7.912128 47 H 11.257253 11.134353 4.655281 12.619151 12.511492 48 H 9.760955 8.771230 4.633783 10.983291 10.096135 21 22 23 24 25 21 C 0.000000 22 C 6.836461 0.000000 23 C 4.756800 8.825570 0.000000 24 C 7.932650 2.536754 9.768172 0.000000 25 C 2.091380 7.701583 5.218112 8.161547 0.000000 26 C 9.016666 3.022851 11.071966 1.401331 9.327147 27 C 8.097732 3.766677 9.713785 1.400830 7.978426 28 C 10.092629 4.404630 12.174690 2.421930 10.200879 29 C 9.278282 4.948051 10.948608 2.421955 8.979517 30 C 10.209954 5.203197 12.118234 2.791769 10.042134 31 C 11.472131 6.616983 13.395279 4.229745 11.160861 32 H 4.769916 4.230656 4.837877 5.697189 5.924884 33 H 3.245934 3.816540 6.102169 4.690350 3.888579 34 H 2.642889 4.443035 5.188469 5.969768 4.134628 35 H 6.321162 4.869410 5.695650 4.862484 6.510624 36 H 5.984895 5.798556 4.303499 6.374878 6.461488 37 H 6.875301 4.678241 5.931027 5.331023 7.535737 38 H 3.771045 5.621913 5.057836 5.622011 3.251375 39 H 4.681287 7.217050 3.372359 7.354220 4.239337 40 H 4.580737 8.523521 2.163012 9.986185 5.828802 41 H 5.642718 9.388620 2.141469 9.781377 5.301376 42 H 1.081183 6.860289 4.882277 8.271647 3.152297 43 H 7.556085 1.079913 9.796084 2.941719 8.487501 44 H 3.135697 8.551165 5.751584 8.773858 1.080495 45 H 9.161709 2.727305 11.317064 2.161939 9.694133 46 H 7.452106 4.030745 8.802836 2.146602 7.216423 47 H 10.967295 5.068589 13.169406 3.406316 11.137843 48 H 9.607197 5.890280 11.100388 3.406658 9.083313 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805642 6.152139 8.075715 7.531146 8.391602 33 H 5.790990 4.968513 6.890024 6.212705 7.070271 34 H 7.000870 6.436874 8.233017 7.758048 8.565581 35 H 6.182780 4.661276 7.123078 5.844553 6.977064 36 H 7.650668 6.348501 8.708102 7.583908 8.677953 37 H 6.461625 5.534651 7.555174 6.775340 7.690776 38 H 6.961060 5.265409 7.823500 6.355145 7.558988 39 H 8.745035 6.945286 9.631408 8.024842 9.310722 40 H 11.157119 10.229991 12.392808 11.561929 12.577257 41 H 11.162611 9.422459 12.094650 10.502270 11.793798 42 H 9.285891 8.598176 10.441518 9.833452 10.689214 43 H 2.916433 4.304148 4.247116 5.302379 5.277113 44 H 9.946152 8.446736 10.719047 9.338829 10.440347 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395804 3.329845 0.000000 34 H 9.944216 2.562704 1.782589 0.000000 35 H 8.225650 3.061660 4.268071 4.699098 0.000000 36 H 9.962457 2.502749 4.747442 4.522413 1.777525 37 H 9.003380 2.488263 4.908820 4.831631 1.774765 38 H 8.739340 4.038688 2.567067 3.506803 3.449899 39 H 10.467705 4.299865 4.513671 4.670842 3.444433 40 H 13.942300 4.520555 6.127526 4.696459 6.455544 41 H 12.944057 5.784572 6.577342 6.217750 5.485597 42 H 11.998114 4.678508 3.636791 2.534849 6.707006 43 H 6.619224 5.166829 4.631545 5.204878 5.932003 44 H 11.470925 6.865010 4.778155 5.186414 7.124647 45 H 4.587410 6.826086 5.996166 7.005287 6.638247 46 H 4.600929 5.591829 4.464431 5.936719 3.820825 47 H 2.674192 8.951256 7.785068 9.073327 8.137826 48 H 2.673171 8.067468 6.698070 8.297810 6.072982 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800758 0.000000 39 H 3.093379 4.631357 2.391059 0.000000 40 H 4.977881 6.202305 5.988736 4.955757 0.000000 41 H 4.459622 6.229430 4.725964 2.502005 4.297544 42 H 6.205828 6.991666 4.582248 5.346702 4.211642 43 H 6.842895 5.655457 6.600199 8.272008 9.364263 44 H 7.148118 8.296825 3.768508 4.600389 6.604080 45 H 7.950580 6.661320 7.481502 9.248912 11.196140 46 H 5.532132 4.945138 4.343746 5.923242 9.467847 47 H 9.688492 8.460749 8.857922 10.691076 13.300754 48 H 7.839240 7.199046 6.447354 8.003401 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128428 0.000000 43 H 10.430952 7.511379 0.000000 44 H 5.504408 4.168696 9.340390 0.000000 45 H 11.600740 9.309138 2.267589 10.392441 0.000000 46 H 8.400491 8.019910 4.773711 7.653151 4.295278 47 H 13.147825 11.269397 4.703298 11.666491 2.461430 48 H 10.446685 10.252923 6.322226 9.328079 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552948065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1619 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3065 365. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000727 -0.000003139 -0.000002004 2 9 0.000000485 -0.000002434 -0.000000208 3 9 -0.000000288 0.000001270 0.000000504 4 8 -0.000000290 0.000001412 0.000000636 5 7 0.000000018 -0.000001131 0.000003121 6 7 0.000000118 -0.000000175 -0.000001538 7 7 -0.000000202 0.000000358 0.000004040 8 7 -0.000000182 -0.000001366 0.000005150 9 7 -0.000000466 0.000002737 -0.000000968 10 6 -0.000000045 0.000000024 0.000000235 11 6 0.000000216 -0.000000451 -0.000001563 12 6 0.000000174 -0.000001388 0.000001450 13 6 -0.000000072 0.000000327 0.000000287 14 6 -0.000000026 0.000001033 -0.000002751 15 6 0.000000288 -0.000001102 -0.000001619 16 6 0.000000150 -0.000000874 0.000000092 17 6 -0.000000379 0.000001925 0.000000627 18 6 0.000000318 -0.000001111 -0.000001634 19 6 0.000000117 -0.000000618 0.000000159 20 6 -0.000000501 0.000002254 0.000000669 21 6 0.000000139 -0.000002032 0.000003836 22 6 0.000000632 -0.000002787 -0.000001884 23 6 -0.000000194 0.000000983 0.000000451 24 6 0.000000157 -0.000000309 -0.000001509 25 6 -0.000000309 0.000000131 0.000005191 26 6 0.000000370 -0.000001135 -0.000001905 27 6 -0.000000167 0.000001356 -0.000001021 28 6 0.000000174 -0.000000343 -0.000001843 29 6 -0.000000280 0.000002123 -0.000000811 30 6 -0.000000140 0.000001279 -0.000001247 31 6 -0.000000434 0.000002083 -0.000001010 32 1 0.000000389 -0.000001437 -0.000001934 33 1 0.000000178 -0.000001444 0.000001590 34 1 0.000000429 -0.000002581 0.000001010 35 1 -0.000000238 0.000002000 -0.000002397 36 1 -0.000000125 0.000001487 -0.000002732 37 1 0.000000114 0.000000659 -0.000004030 38 1 -0.000000406 0.000001543 0.000001867 39 1 -0.000000607 0.000002923 0.000000781 40 1 0.000000305 -0.000001609 -0.000000031 41 1 -0.000000715 0.000003488 0.000000908 42 1 0.000000369 -0.000003160 0.000003375 43 1 0.000000841 -0.000003751 -0.000002010 44 1 -0.000000578 0.000001042 0.000006173 45 1 0.000000593 -0.000002403 -0.000002327 46 1 -0.000000334 0.000001967 -0.000000697 47 1 0.000000301 -0.000001005 -0.000002059 48 1 -0.000000628 0.000003380 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000063 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= -6.37D-12 DEPred=-6.65D-12 R= 9.57D-01 Trust test= 9.57D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00232 0.00288 0.00460 0.00616 Eigenvalues --- 0.00931 0.00975 0.01342 0.01511 0.01527 Eigenvalues --- 0.01646 0.01853 0.01965 0.02091 0.02112 Eigenvalues --- 0.02148 0.02157 0.02188 0.02193 0.02199 Eigenvalues --- 0.02205 0.02213 0.02216 0.02240 0.02262 Eigenvalues --- 0.02273 0.02284 0.02304 0.02337 0.02485 Eigenvalues --- 0.02511 0.02764 0.02861 0.02981 0.04094 Eigenvalues --- 0.04897 0.05244 0.05379 0.05636 0.05710 Eigenvalues --- 0.05748 0.05873 0.06704 0.07095 0.07262 Eigenvalues --- 0.07903 0.08433 0.08898 0.09272 0.12442 Eigenvalues --- 0.14148 0.15077 0.15433 0.15955 0.15998 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16048 0.16049 0.16109 0.16288 0.17350 Eigenvalues --- 0.17668 0.20237 0.20574 0.21463 0.22068 Eigenvalues --- 0.22499 0.22771 0.23037 0.23713 0.24107 Eigenvalues --- 0.24256 0.24616 0.24920 0.25006 0.25235 Eigenvalues --- 0.25579 0.25969 0.26450 0.26968 0.27933 Eigenvalues --- 0.28544 0.29495 0.30263 0.31256 0.31791 Eigenvalues --- 0.32605 0.33949 0.34112 0.34226 0.34563 Eigenvalues --- 0.34573 0.34630 0.35003 0.35103 0.35363 Eigenvalues --- 0.35464 0.35485 0.35538 0.35621 0.35694 Eigenvalues --- 0.35710 0.35863 0.35942 0.36235 0.36634 Eigenvalues --- 0.37396 0.40142 0.41432 0.42317 0.42646 Eigenvalues --- 0.43090 0.43577 0.44483 0.46008 0.46232 Eigenvalues --- 0.46501 0.46887 0.47312 0.47571 0.47682 Eigenvalues --- 0.48176 0.49408 0.49888 0.50773 0.52385 Eigenvalues --- 0.52930 0.53331 0.55344 0.56556 0.60660 Eigenvalues --- 0.63816 0.66104 1.30081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.84104550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14343340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 0.00000 0.00000 0.00000 2.00342 A46 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21844 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12655 0.00000 0.00000 -0.00000 -0.00000 3.12655 D5 -2.89926 -0.00000 0.00000 0.00001 0.00001 -2.89925 D6 -0.82039 0.00000 0.00000 0.00001 0.00001 -0.82038 D7 1.30180 -0.00000 0.00000 0.00001 0.00001 1.30181 D8 3.02893 -0.00000 0.00000 -0.00003 -0.00003 3.02890 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02002 -0.00000 0.00000 -0.00003 -0.00003 -1.02005 D11 1.05718 -0.00000 0.00000 -0.00003 -0.00003 1.05715 D12 3.12665 -0.00000 0.00000 -0.00003 -0.00003 3.12662 D13 1.96620 -0.00000 0.00000 -0.00006 -0.00006 1.96613 D14 -2.23978 -0.00000 0.00000 -0.00007 -0.00007 -2.23985 D15 -0.17031 -0.00000 0.00000 -0.00006 -0.00006 -0.17038 D16 -0.01991 0.00000 0.00000 -0.00000 -0.00000 -0.01992 D17 3.12876 -0.00000 0.00000 0.00000 0.00000 3.12876 D18 -3.01902 0.00000 0.00000 0.00003 0.00003 -3.01899 D19 0.12965 0.00000 0.00000 0.00004 0.00004 0.12969 D20 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D21 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D25 3.13225 0.00000 0.00000 -0.00000 -0.00000 3.13225 D26 0.01606 -0.00000 0.00000 0.00000 0.00000 0.01606 D27 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D30 -0.92775 -0.00000 0.00000 -0.00001 -0.00001 -0.92776 D31 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22532 D32 -3.00830 0.00000 0.00000 -0.00001 -0.00001 -3.00831 D33 -2.99382 -0.00000 0.00000 -0.00001 -0.00001 -2.99383 D34 -0.84074 -0.00000 0.00000 -0.00001 -0.00001 -0.84075 D35 1.20882 -0.00000 0.00000 -0.00001 -0.00001 1.20881 D36 1.16619 -0.00000 0.00000 -0.00001 -0.00001 1.16618 D37 -2.96391 -0.00000 0.00000 -0.00001 -0.00001 -2.96392 D38 -0.91436 0.00000 0.00000 -0.00001 -0.00001 -0.91437 D39 1.29074 0.00000 0.00000 -0.00000 -0.00000 1.29073 D40 -0.78969 -0.00000 0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 -0.00000 0.00000 -0.00000 -0.00000 -2.90089 D42 -2.94473 0.00000 0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 0.00000 0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 -0.00000 0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 -0.00000 0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D48 -3.04226 -0.00000 0.00000 -0.00001 -0.00001 -3.04227 D49 0.10070 -0.00000 0.00000 -0.00001 -0.00001 0.10069 D50 1.18266 0.00000 0.00000 -0.00001 -0.00001 1.18266 D51 -1.95756 0.00000 0.00000 -0.00001 -0.00001 -1.95757 D52 -0.93614 -0.00000 0.00000 -0.00001 -0.00001 -0.93614 D53 2.20683 -0.00000 0.00000 -0.00001 -0.00001 2.20682 D54 1.10635 0.00000 0.00000 0.00000 0.00000 1.10635 D55 -0.99474 0.00000 0.00000 0.00000 0.00000 -0.99474 D56 -3.08719 0.00000 0.00000 0.00000 0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 0.00000 0.00000 -1.06254 D58 3.11955 -0.00000 0.00000 0.00000 0.00000 3.11956 D59 1.02711 -0.00000 0.00000 0.00000 0.00000 1.02711 D60 -3.12855 -0.00000 0.00000 0.00000 0.00000 -3.12855 D61 1.05354 -0.00000 0.00000 0.00000 0.00000 1.05355 D62 -1.03890 -0.00000 0.00000 0.00000 0.00000 -1.03890 D63 1.86194 0.00000 0.00000 0.00000 0.00000 1.86195 D64 -1.28270 -0.00000 0.00000 0.00000 0.00000 -1.28270 D65 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0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12656 -0.00000 0.00000 0.00000 0.00000 -3.12656 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95673 0.00000 0.00000 0.00004 0.00004 -2.95669 D90 0.18494 0.00000 0.00000 0.00004 0.00004 0.18498 D91 0.19310 0.00000 0.00000 0.00004 0.00004 0.19314 D92 -2.94841 0.00000 0.00000 0.00004 0.00004 -2.94837 D93 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 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 0.000033 0.000004 NO Predicted change in Energy=-3.427977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757149 -1.551635 2.612952 2 9 0 -3.555107 -0.922819 1.741022 3 9 0 -6.939244 -0.986343 -1.489710 4 8 0 -0.783653 0.305906 -1.222761 5 7 0 -2.202671 2.004558 0.783904 6 7 0 1.568935 -1.037414 0.238793 7 7 0 -1.993791 2.742355 -0.326017 8 7 0 -3.828397 3.466494 0.764662 9 7 0 8.696018 0.782035 -1.730466 10 6 0 -1.506522 -0.179900 -0.117309 11 6 0 -0.867710 -1.538426 0.290360 12 6 0 -1.386804 0.833850 1.046062 13 6 0 -2.976334 -0.397632 -0.489746 14 6 0 -0.783184 -2.491318 -0.904655 15 6 0 0.498408 -1.350258 0.899366 16 6 0 -3.934558 -0.763547 0.453684 17 6 0 -3.420662 -0.238455 -1.802991 18 6 0 2.668663 -0.933044 1.066944 19 6 0 -5.270119 -0.967444 0.153955 20 6 0 -4.752566 -0.434085 -2.157534 21 6 0 -3.305297 2.438786 1.412620 22 6 0 2.415561 -1.174312 2.389871 23 6 0 -5.652250 -0.795299 -1.167881 24 6 0 3.973400 -0.574188 0.479869 25 6 0 -2.992468 3.607952 -0.292977 26 6 0 5.157658 -0.666690 1.223310 27 6 0 4.033520 -0.131372 -0.847770 28 6 0 6.374802 -0.316730 0.660783 29 6 0 5.246252 0.219593 -1.421612 30 6 0 6.420272 0.128619 -0.665927 31 6 0 7.680871 0.490553 -1.255562 32 1 0 -1.519936 -1.970038 1.056777 33 1 0 -0.342311 1.143743 1.130185 34 1 0 -1.717427 0.407348 1.992973 35 1 0 -0.124243 -2.073185 -1.666303 36 1 0 -1.773022 -2.650710 -1.338298 37 1 0 -0.383651 -3.455786 -0.584216 38 1 0 -1.025736 1.241056 -1.342316 39 1 0 -2.695424 0.037658 -2.559344 40 1 0 -5.980280 -1.247172 0.921814 41 1 0 -5.094449 -0.311527 -3.178034 42 1 0 -3.673241 1.985797 2.322771 43 1 0 3.094766 -1.143875 3.228898 44 1 0 -3.114143 4.364723 -1.054529 45 1 0 5.135047 -1.025882 2.246370 46 1 0 3.116495 -0.064103 -1.421033 47 1 0 7.289157 -0.391497 1.238400 48 1 0 5.289827 0.564476 -2.448576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444235 0.000000 3 F 8.739900 4.679108 0.000000 4 O 4.531802 4.239662 6.295432 0.000000 5 N 4.975185 3.363733 6.045654 2.987597 0.000000 6 N 2.561260 5.340939 8.682133 3.078200 4.876039 7 N 5.885878 4.488191 6.301974 2.864413 1.349037 8 N 7.044503 4.504890 5.881098 4.817637 2.186461 9 N 9.345423 12.847094 15.736789 9.505190 11.251580 10 C 3.802655 2.863917 5.661122 1.407328 2.463466 11 C 2.834567 3.115365 6.351140 2.387083 3.818173 12 C 3.569624 2.875830 6.369681 2.406257 1.450836 13 C 4.989725 2.363710 4.129305 2.416635 2.826881 14 C 3.953377 4.140453 6.364300 2.815254 5.007902 15 C 1.744671 4.161979 7.820408 2.981607 4.308590 16 C 5.224523 1.351514 3.585325 3.725909 3.281903 17 C 6.219252 3.611988 3.610803 2.754417 3.634094 18 C 2.535089 6.260175 9.942393 4.323914 5.695570 19 C 6.535741 2.337101 2.342641 4.862627 4.317275 20 C 7.373155 4.107494 2.352134 4.144111 4.593583 21 C 5.819598 3.386834 5.775863 4.225292 1.341499 22 C 1.715362 6.011084 10.129109 5.047488 5.832017 23 C 7.479782 3.588312 1.340308 4.991883 4.852655 24 C 3.981170 7.641366 11.096617 5.128652 6.699719 25 C 7.008951 4.998160 6.173877 4.080057 2.086702 26 C 4.698799 8.731890 12.401520 6.498337 7.842391 27 C 4.972760 8.057015 11.024726 4.851493 6.790776 28 C 6.074041 10.006865 13.503215 7.428249 8.886877 29 C 6.290230 9.421851 12.245212 6.033801 7.971001 30 C 6.756128 10.315383 13.431248 7.227589 8.942948 31 C 8.189863 11.714280 14.696388 8.466602 10.204707 32 H 2.789598 2.388887 6.068044 3.304290 4.042030 33 H 3.266875 3.868574 7.410846 2.536357 2.078907 34 H 3.216444 2.282519 6.429528 3.350100 2.061163 35 H 4.400101 4.970315 6.903379 2.508311 5.191471 36 H 4.818932 3.955205 5.429815 3.119901 5.134186 37 H 3.892185 4.677690 7.063559 3.836414 5.915738 38 H 5.159646 4.537295 6.320807 0.973346 2.547337 39 H 6.418626 4.489401 4.494741 2.348037 3.910091 40 H 6.953100 2.580266 2.608274 5.832340 4.986291 41 H 8.325538 5.190410 2.590189 4.773601 5.424350 42 H 5.676794 2.968575 5.833987 4.872633 2.128624 43 H 2.451553 6.817877 11.089248 6.079578 6.629741 44 H 7.964961 5.997304 6.592017 4.683319 3.127458 45 H 4.424566 8.705445 12.639159 6.988529 8.072452 46 H 4.904314 7.432783 10.098175 3.922675 6.118386 47 H 6.775134 10.868901 14.499787 8.468409 9.800125 48 H 7.116330 9.899375 12.364248 6.201342 8.286151 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049320 2.253827 0.000000 9 N 7.614702 10.958437 13.049634 0.000000 10 C 3.212565 2.969943 4.411934 10.373978 0.000000 11 C 2.488154 4.469124 5.834369 10.046550 1.555593 12 C 3.590223 2.427638 3.601580 10.458254 1.547725 13 C 4.647533 3.294194 4.151026 11.797237 1.531818 14 C 2.992285 5.402936 6.896047 10.062409 2.546721 15 C 1.296247 4.945917 6.476147 8.869245 2.534385 16 C 5.514492 4.082384 4.242785 12.910879 2.561647 17 C 5.450073 3.619757 4.526117 12.159794 2.551252 18 C 1.380626 6.098145 7.852330 6.862653 4.404753 19 C 6.839938 4.972655 4.702268 14.200870 3.854669 20 C 6.787324 4.588580 4.960627 13.510209 3.842386 21 C 6.100817 2.198877 1.322750 12.516204 3.526157 22 C 2.315741 6.492974 7.947666 7.761998 4.759994 23 C 7.360900 5.158299 5.022353 14.445666 4.320819 24 C 2.460518 6.874320 8.790692 5.387768 5.526448 25 C 6.532120 1.322008 1.355503 12.110858 4.072679 26 C 3.739739 8.072498 9.901654 4.831520 6.815095 27 C 2.841779 6.697687 8.795130 4.832428 5.588201 28 C 4.877891 8.964659 10.882501 3.509045 7.920821 29 C 4.226070 7.744861 9.882885 3.508934 6.889177 30 C 5.070860 8.817234 10.873050 2.596000 7.951744 31 C 6.474840 9.976661 12.058225 1.158023 9.281882 32 H 3.328665 4.933894 5.913561 10.941131 2.140853 33 H 3.033955 2.720932 4.204946 9.487125 2.159551 34 H 3.995580 3.302476 3.914501 11.065452 2.200597 35 H 2.751193 5.336759 7.093545 9.271106 2.809734 36 H 4.032198 5.491685 6.787281 11.024443 2.768888 37 H 3.215348 6.409070 7.848803 10.085307 3.494320 38 H 3.797847 2.055211 4.152931 9.740322 1.936727 39 H 5.212495 3.577069 4.908111 11.445789 2.724768 40 H 7.582952 5.776288 5.184008 15.051445 4.715226 41 H 7.523449 5.203294 5.605459 13.909288 4.717900 42 H 6.400249 3.226300 2.155050 13.071968 3.916492 43 H 3.358605 7.323497 8.675145 7.725183 5.770459 44 H 7.265465 2.101903 2.150914 12.360115 4.910848 45 H 4.092390 8.463871 10.135098 5.635983 7.100218 46 H 2.469271 5.932141 8.091595 5.651794 4.804727 47 H 5.842719 9.921772 11.777459 3.488638 8.902061 48 H 4.861382 7.893003 10.093989 3.487858 7.223521 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530754 3.902101 3.060323 0.000000 15 C 1.507505 2.888921 3.861471 2.489777 0.000000 16 C 3.167440 3.064905 1.393609 3.842062 4.493779 17 C 3.548184 3.661082 1.395485 3.583112 4.888553 18 C 3.670899 4.423704 5.880131 4.269738 2.216338 19 C 4.441378 4.372717 2.449589 4.855454 5.829073 20 C 4.722697 4.816539 2.436770 4.643050 6.144651 21 C 4.797866 2.528003 3.431105 6.003061 5.393371 22 C 3.914127 4.505165 6.161815 4.777068 2.434757 23 C 5.056731 5.074416 2.789001 5.162710 6.512456 24 C 4.939839 5.570900 7.019269 5.312004 3.585224 25 C 5.598222 3.473734 4.010447 6.515841 6.179947 26 C 6.159170 6.716622 8.316777 6.568950 4.720256 27 C 5.224671 5.822212 7.024039 5.364066 4.127370 28 C 7.354164 7.855876 9.421996 7.643048 5.971357 29 C 6.588020 7.103812 8.298209 6.631016 5.513020 30 C 7.537122 8.023633 9.412980 7.668822 6.301246 31 C 8.921035 9.361520 10.721538 8.980808 7.721404 32 H 1.095026 2.807067 2.642970 2.159109 2.117219 33 H 2.859263 1.092738 3.455155 4.189107 2.641993 34 H 2.721570 1.089888 2.897712 4.203727 3.032338 35 H 2.160379 4.171550 3.510867 1.090479 2.737330 36 H 2.170091 4.239870 2.691535 1.092352 3.443503 37 H 2.162283 4.697350 4.010391 1.092020 2.722553 38 H 3.227402 2.449599 2.686449 3.765765 3.750074 39 H 3.734354 3.917316 2.133454 3.576364 4.908111 40 H 5.159646 5.044415 3.426064 5.647451 6.479547 41 H 5.603603 5.735983 3.423553 5.339171 6.998871 42 H 4.941847 2.860903 3.751889 6.230030 5.527929 43 H 4.948928 5.362894 7.158453 5.825835 3.494337 44 H 6.457737 4.456821 4.797708 7.243006 7.037701 45 H 6.334174 6.887225 8.583445 6.863083 4.839221 46 H 4.579999 5.212732 6.172610 4.622285 3.727308 47 H 8.291484 8.764175 10.409940 8.611888 6.866472 48 H 7.059690 7.540719 8.549391 6.971586 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633803 6.767485 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106840 2.428026 0.000000 21 C 3.401539 4.185819 6.868546 4.128821 4.805619 22 C 6.651433 7.246890 1.368359 8.006984 8.521084 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910269 7.745729 1.475051 9.257620 9.116908 25 C 4.533767 4.154316 7.383660 5.130467 4.786709 26 C 9.125246 9.106561 2.508086 10.486778 10.473622 27 C 8.098376 7.515899 2.484279 9.394688 8.888331 28 C 10.321116 10.100862 3.778925 11.674094 11.479329 29 C 9.421814 8.687385 3.763701 10.699791 10.047151 30 C 10.453325 9.913206 4.266679 11.770251 11.286002 31 C 11.807307 11.138904 5.704639 13.108800 12.500355 32 H 2.765817 3.845701 4.315068 3.985494 4.810494 33 H 4.123064 4.471045 3.658279 5.449168 5.722673 34 H 2.942121 4.210394 4.678885 4.230090 5.210258 35 H 4.552801 3.775088 4.070735 5.569204 4.934504 36 H 3.383020 2.957978 5.335179 4.158111 3.802928 37 H 4.575405 4.589125 4.290359 5.533021 5.540165 38 H 3.962990 2.852515 4.917299 5.013091 4.166526 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153606 3.872172 8.655863 1.082675 3.413323 41 H 3.839146 2.167405 8.869725 3.400475 1.083201 42 H 3.334767 4.693933 7.093411 3.996926 5.205181 43 H 7.566893 8.281938 2.213608 8.913905 9.544531 44 H 5.408044 4.673692 8.124520 5.877131 5.189374 45 H 9.248799 9.498290 2.735455 10.613628 10.840179 46 H 7.329471 6.550627 2.673133 8.580904 7.912108 47 H 11.257264 11.134348 4.655281 12.619158 12.511486 48 H 9.760944 8.771208 4.633783 10.983278 10.096112 21 22 23 24 25 21 C 0.000000 22 C 6.836498 0.000000 23 C 4.756730 8.825578 0.000000 24 C 7.932683 2.536754 9.768168 0.000000 25 C 2.091380 7.701591 5.218095 8.161550 0.000000 26 C 9.016730 3.022853 11.071966 1.401331 9.327178 27 C 8.097734 3.766674 9.713773 1.400830 7.978398 28 C 10.092692 4.404632 12.174687 2.421930 10.200908 29 C 9.278290 4.948048 10.948594 2.421955 8.979493 30 C 10.209991 5.203196 12.118225 2.791768 10.042138 31 C 11.472171 6.616982 13.395269 4.229744 11.160866 32 H 4.769892 4.230656 4.837886 5.697189 5.924877 33 H 3.245950 3.816549 6.102167 4.690369 3.888579 34 H 2.642893 4.443058 5.188467 5.969791 4.134630 35 H 6.321135 4.869407 5.695636 4.862482 6.510611 36 H 5.984846 5.798554 4.303487 6.374876 6.461471 37 H 6.875271 4.678238 5.931019 5.331021 7.535725 38 H 3.771024 5.621899 5.057845 5.621996 3.251360 39 H 4.681224 7.217048 3.372359 7.354209 4.239299 40 H 4.580689 8.523535 2.163012 9.986190 5.828806 41 H 5.642640 9.388621 2.141469 9.781366 5.301339 42 H 1.081183 6.860343 4.882174 8.271695 3.152297 43 H 7.556132 1.079913 9.796094 2.941718 8.487513 44 H 3.135697 8.551165 5.751579 8.773853 1.080495 45 H 9.161793 2.727311 11.317069 2.161938 9.694183 46 H 7.452077 4.030740 8.802819 2.146602 7.216365 47 H 10.967375 5.068592 13.169406 3.406316 11.137887 48 H 9.607186 5.890276 11.100369 3.406658 9.083268 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805638 6.152143 8.075712 7.531148 8.391601 33 H 5.791027 4.968513 6.890059 6.212709 7.070292 34 H 7.000909 6.436880 8.233054 7.758058 8.565605 35 H 6.182764 4.661290 7.123065 5.844564 6.977061 36 H 7.650654 6.348513 8.708090 7.583917 8.677951 37 H 6.461604 5.534671 7.555156 6.775356 7.690774 38 H 6.961056 5.265378 7.823494 6.355117 7.558972 39 H 8.745026 6.945268 9.631397 8.024821 9.310705 40 H 11.157129 10.229987 12.392817 11.561923 12.577259 41 H 11.162601 9.422441 12.094637 10.502247 11.793778 42 H 9.285973 8.598192 10.441600 9.833475 10.689268 43 H 2.916438 4.304143 4.247119 5.302375 5.277111 44 H 9.946173 8.446698 10.719065 9.338793 10.440338 45 H 1.084519 3.404000 2.134005 3.875264 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395826 3.329839 0.000000 34 H 9.944240 2.562700 1.782590 0.000000 35 H 8.225648 3.061660 4.268082 4.699104 0.000000 36 H 9.962454 2.502749 4.747444 4.522408 1.777525 37 H 9.003378 2.488263 4.908824 4.831632 1.774765 38 H 8.739325 4.038689 2.567061 3.506801 3.449906 39 H 10.467687 4.299878 4.513668 4.670840 3.444438 40 H 13.942300 4.520556 6.127528 4.696460 6.455526 41 H 12.944035 5.784585 6.577338 6.217746 5.485591 42 H 11.998171 4.678472 3.636814 2.534853 6.706969 43 H 6.619222 5.166829 4.631554 5.204902 5.932001 44 H 11.470917 6.865006 4.778152 5.186415 7.124635 45 H 4.587410 6.826079 5.996214 7.005337 6.638222 46 H 4.600929 5.591836 4.464409 5.936708 3.820858 47 H 2.674191 8.951251 7.785113 9.073373 8.137806 48 H 2.673171 8.067473 6.698063 8.297810 6.073003 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962865 4.800762 0.000000 39 H 3.093397 4.631369 2.391063 0.000000 40 H 4.977856 6.202287 5.988745 4.955758 0.000000 41 H 4.459628 6.229436 4.725970 2.502004 4.297543 42 H 6.205761 6.991625 4.582225 5.346627 4.211556 43 H 6.842894 5.655454 6.600184 8.272005 9.364282 44 H 7.148107 8.296816 3.768496 4.600357 6.604093 45 H 7.950555 6.661282 7.481505 9.248907 11.196156 46 H 5.532158 4.945180 4.343699 5.923219 9.467836 47 H 9.688473 8.460720 8.857922 10.691066 13.300766 48 H 7.839259 7.199076 6.447318 8.003377 11.901971 41 42 43 44 45 41 H 0.000000 42 H 6.128326 0.000000 43 H 10.430954 7.511447 0.000000 44 H 5.504380 4.168697 9.340393 0.000000 45 H 11.600734 9.309242 2.267604 10.392482 0.000000 46 H 8.400469 8.019893 4.773703 7.653083 4.295278 47 H 13.147812 11.269498 4.703305 11.666525 2.461431 48 H 10.446658 10.252926 6.322220 9.328020 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894074 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7563392010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000002 0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000550 -0.000003263 -0.000001924 2 9 0.000000374 -0.000002429 -0.000000147 3 9 -0.000000286 0.000001276 0.000000495 4 8 -0.000000388 0.000001420 0.000000641 5 7 -0.000000438 -0.000001276 0.000002637 6 7 0.000000050 -0.000000382 -0.000001350 7 7 -0.000000049 -0.000000059 0.000003627 8 7 0.000000003 -0.000001157 0.000005321 9 7 -0.000000440 0.000002786 -0.000000959 10 6 0.000000285 -0.000000027 0.000000392 11 6 0.000000025 -0.000000357 -0.000001514 12 6 0.000000389 -0.000001254 0.000001444 13 6 -0.000000340 0.000000435 0.000000230 14 6 -0.000000046 0.000000844 -0.000002877 15 6 0.000000553 -0.000000892 -0.000001851 16 6 0.000000325 -0.000000873 0.000000225 17 6 -0.000000539 0.000001959 0.000000484 18 6 0.000000140 -0.000001073 -0.000001726 19 6 -0.000000041 -0.000000604 -0.000000028 20 6 -0.000000395 0.000002271 0.000000692 21 6 0.000000436 -0.000001819 0.000004054 22 6 0.000000810 -0.000002789 -0.000001750 23 6 -0.000000149 0.000000978 0.000000500 24 6 0.000000180 -0.000000339 -0.000001488 25 6 -0.000000505 0.000000043 0.000005599 26 6 0.000000462 -0.000001094 -0.000001871 27 6 -0.000000270 0.000001347 -0.000001241 28 6 0.000000033 -0.000000403 -0.000001618 29 6 -0.000000315 0.000002051 -0.000000657 30 6 0.000000030 0.000001388 -0.000001404 31 6 -0.000000471 0.000002020 -0.000001044 32 1 0.000000412 -0.000001428 -0.000001982 33 1 0.000000118 -0.000001372 0.000001677 34 1 0.000000355 -0.000002679 0.000000939 35 1 -0.000000209 0.000002050 -0.000002385 36 1 -0.000000057 0.000001470 -0.000002684 37 1 0.000000139 0.000000707 -0.000004057 38 1 -0.000000421 0.000001598 0.000001872 39 1 -0.000000515 0.000002895 0.000000847 40 1 0.000000360 -0.000001611 0.000000047 41 1 -0.000000735 0.000003477 0.000000919 42 1 0.000000275 -0.000003125 0.000003322 43 1 0.000000876 -0.000003704 -0.000002043 44 1 -0.000000572 0.000000998 0.000006172 45 1 0.000000593 -0.000002349 -0.000002369 46 1 -0.000000290 0.000001942 -0.000000654 47 1 0.000000339 -0.000000983 -0.000002046 48 1 -0.000000640 0.000003385 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000075 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= 6.18D-11 DEPred=-3.43D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00100 0.00264 0.00375 0.00481 0.00579 Eigenvalues --- 0.00922 0.00975 0.01356 0.01508 0.01517 Eigenvalues --- 0.01648 0.01852 0.01961 0.02092 0.02111 Eigenvalues --- 0.02148 0.02156 0.02187 0.02194 0.02199 Eigenvalues --- 0.02205 0.02212 0.02216 0.02240 0.02261 Eigenvalues --- 0.02273 0.02284 0.02305 0.02337 0.02487 Eigenvalues --- 0.02511 0.02761 0.02855 0.02973 0.04091 Eigenvalues --- 0.04887 0.05242 0.05374 0.05637 0.05701 Eigenvalues --- 0.05742 0.05862 0.06704 0.07100 0.07184 Eigenvalues --- 0.07852 0.08464 0.08847 0.09259 0.12445 Eigenvalues --- 0.14047 0.14883 0.15309 0.15959 0.15998 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16019 Eigenvalues --- 0.16039 0.16051 0.16110 0.16303 0.17328 Eigenvalues --- 0.17691 0.19960 0.20529 0.21196 0.22073 Eigenvalues --- 0.22466 0.22776 0.23089 0.23760 0.24104 Eigenvalues --- 0.24257 0.24631 0.24922 0.25005 0.25246 Eigenvalues --- 0.25608 0.25974 0.26518 0.27034 0.27935 Eigenvalues --- 0.28400 0.29506 0.30197 0.31312 0.31716 Eigenvalues --- 0.32590 0.33913 0.34124 0.34219 0.34560 Eigenvalues --- 0.34574 0.34630 0.34983 0.35084 0.35376 Eigenvalues --- 0.35464 0.35485 0.35535 0.35626 0.35688 Eigenvalues --- 0.35707 0.35879 0.35940 0.36230 0.36642 Eigenvalues --- 0.37459 0.40153 0.41583 0.42348 0.42643 Eigenvalues --- 0.42972 0.43476 0.44500 0.46020 0.46231 Eigenvalues --- 0.46471 0.46896 0.47349 0.47593 0.47678 Eigenvalues --- 0.48176 0.49404 0.49962 0.50873 0.52387 Eigenvalues --- 0.52930 0.53360 0.55345 0.56553 0.60634 Eigenvalues --- 0.63853 0.66119 1.30156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.90633534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00018931D-03 Quartic linear search produced a step of -0.83394. Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 0.00000 -0.00000 1.79201 A9 1.87170 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A13 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92095 0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 0.00000 -0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00342 0.00000 -0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 -0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 0.00000 -0.00000 2.09155 A54 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21844 -0.00000 -0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 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-0.00100 D118 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.875241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551644 2.612942 2 9 0 -3.555110 -0.922820 1.741017 3 9 0 -6.939246 -0.986353 -1.489716 4 8 0 -0.783659 0.305913 -1.222768 5 7 0 -2.202677 2.004554 0.783908 6 7 0 1.568934 -1.037412 0.238787 7 7 0 -1.993818 2.742344 -0.326021 8 7 0 -3.828370 3.466526 0.764719 9 7 0 8.696023 0.782028 -1.730460 10 6 0 -1.506525 -0.179899 -0.117316 11 6 0 -0.867710 -1.538426 0.290347 12 6 0 -1.386807 0.833846 1.046059 13 6 0 -2.976338 -0.397633 -0.489752 14 6 0 -0.783180 -2.491311 -0.904674 15 6 0 0.498406 -1.350259 0.899356 16 6 0 -3.934561 -0.763548 0.453679 17 6 0 -3.420665 -0.238460 -1.802998 18 6 0 2.668660 -0.933045 1.066940 19 6 0 -5.270121 -0.967448 0.153949 20 6 0 -4.752569 -0.434092 -2.157540 21 6 0 -3.305269 2.438809 1.412662 22 6 0 2.415556 -1.174319 2.389866 23 6 0 -5.652252 -0.795306 -1.167887 24 6 0 3.973400 -0.574189 0.479868 25 6 0 -2.992474 3.607964 -0.292949 26 6 0 5.157650 -0.666642 1.223328 27 6 0 4.033528 -0.131422 -0.847786 28 6 0 6.374795 -0.316685 0.660802 29 6 0 5.246263 0.219542 -1.421626 30 6 0 6.420275 0.128614 -0.665924 31 6 0 7.680875 0.490547 -1.255557 32 1 0 -1.519937 -1.970043 1.056760 33 1 0 -0.342314 1.143741 1.130184 34 1 0 -1.717430 0.407338 1.992967 35 1 0 -0.124239 -2.073172 -1.666318 36 1 0 -1.773017 -2.650704 -1.338319 37 1 0 -0.383645 -3.455780 -0.584239 38 1 0 -1.025752 1.241060 -1.342323 39 1 0 -2.695427 0.037653 -2.559351 40 1 0 -5.980282 -1.247177 0.921809 41 1 0 -5.094452 -0.311538 -3.178040 42 1 0 -3.673194 1.985831 2.322827 43 1 0 3.094760 -1.143889 3.228895 44 1 0 -3.114159 4.364734 -1.054499 45 1 0 5.135032 -1.025793 2.246403 46 1 0 3.116511 -0.064188 -1.421063 47 1 0 7.289144 -0.391415 1.238434 48 1 0 5.289844 0.564386 -2.448603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444233 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531805 4.239663 6.295432 0.000000 5 N 4.975183 3.363725 6.045657 2.987598 0.000000 6 N 2.561260 5.340941 8.682134 3.078207 4.876040 7 N 5.885883 4.488174 6.301954 2.864408 1.349036 8 N 7.044494 4.504907 5.881170 4.817660 2.186460 9 N 9.345424 12.847097 15.736796 9.505199 11.251590 10 C 3.802655 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351138 2.387083 3.818173 12 C 3.569623 2.875827 6.369682 2.406257 1.450836 13 C 4.989723 2.363710 4.129305 2.416636 2.826882 14 C 3.953377 4.140463 6.364300 2.815252 5.007902 15 C 1.744671 4.161981 7.820406 2.981611 4.308590 16 C 5.224520 1.351514 3.585325 3.725909 3.281899 17 C 6.219249 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260175 9.942394 4.323921 5.695571 19 C 6.535737 2.337101 2.342641 4.862627 4.317274 20 C 7.373151 4.107494 2.352134 4.144111 4.593589 21 C 5.819587 3.386855 5.775926 4.225311 1.341499 22 C 1.715362 6.011082 10.129107 5.047493 5.832017 23 C 7.479777 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641367 11.096620 5.128660 6.699723 25 C 7.008950 4.998157 6.173897 4.080070 2.086701 26 C 4.698799 8.731885 12.401520 6.498338 7.842372 27 C 4.972763 8.057024 11.024734 4.851512 6.790809 28 C 6.074041 10.006861 13.503217 7.428252 8.886863 29 C 6.290232 9.421860 12.245221 6.033818 7.971032 30 C 6.756130 10.315386 13.431254 7.227598 8.942957 31 C 8.189865 11.714283 14.696394 8.466611 10.204717 32 H 2.789598 2.388893 6.068039 3.304290 4.042030 33 H 3.266876 3.868571 7.410849 2.536360 2.078908 34 H 3.216441 2.282513 6.429527 3.350099 2.061162 35 H 4.400101 4.970323 6.903381 2.508309 5.191470 36 H 4.818932 3.955217 5.429816 3.119898 5.134188 37 H 3.892184 4.677701 7.063559 3.836413 5.915738 38 H 5.159654 4.537291 6.320799 0.973346 2.547339 39 H 6.418623 4.489401 4.494741 2.348037 3.910100 40 H 6.953095 2.580265 2.608275 5.832340 4.986287 41 H 8.325533 5.190410 2.590189 4.773601 5.424359 42 H 5.676776 2.968619 5.834077 4.872656 2.128624 43 H 2.451552 6.817875 11.089245 6.079585 6.629743 44 H 7.964963 5.997297 6.592028 4.683330 3.127458 45 H 4.424565 8.705434 12.639158 6.988525 8.072414 46 H 4.904318 7.432800 10.098185 3.922705 6.118443 47 H 6.775133 10.868893 14.499787 8.468408 9.800099 48 H 7.116332 9.899389 12.364259 6.201364 8.286199 6 7 8 9 10 6 N 0.000000 7 N 5.224822 0.000000 8 N 7.049323 2.253827 0.000000 9 N 7.614702 10.958466 13.049631 0.000000 10 C 3.212567 2.969935 4.411957 10.373983 0.000000 11 C 2.488154 4.469118 5.834388 10.046549 1.555593 12 C 3.590222 2.427639 3.601582 10.458259 1.547724 13 C 4.647535 3.294178 4.151070 11.797244 1.531818 14 C 2.992284 5.402928 6.896077 10.062403 2.546721 15 C 1.296247 4.945920 6.476151 8.869245 2.534386 16 C 5.514493 4.082364 4.242823 12.910883 2.561648 17 C 5.450075 3.619744 4.526180 12.159802 2.551252 18 C 1.380626 6.098158 7.852323 6.862654 4.404755 19 C 6.839940 4.972634 4.702319 14.200875 3.854669 20 C 6.787325 4.588564 4.960702 13.510217 3.842387 21 C 6.100816 2.198877 1.322750 12.516196 3.526180 22 C 2.315741 6.492986 7.947652 7.762000 4.759995 23 C 7.360902 5.158279 5.022422 14.445673 4.320819 24 C 2.460518 6.874338 8.790684 5.387768 5.526451 25 C 6.532128 1.322009 1.355502 12.110876 4.072689 26 C 3.739742 8.072494 9.901614 4.831520 6.815091 27 C 2.841775 6.697736 8.795161 4.832427 5.588213 28 C 4.877893 8.964661 10.882466 3.509046 7.920819 29 C 4.226067 7.744911 9.882913 3.508934 6.889188 30 C 5.070861 8.817260 10.873046 2.595999 7.951749 31 C 6.474839 9.976688 12.058221 1.158023 9.281886 32 H 3.328665 4.933887 5.913581 10.941130 2.140853 33 H 3.033955 2.720943 4.204936 9.487131 2.159552 34 H 3.995577 3.302476 3.914498 11.065455 2.200596 35 H 2.751192 5.336751 7.093573 9.271100 2.809734 36 H 4.032197 5.491672 6.787323 11.024437 2.768889 37 H 3.215345 6.409062 7.848831 10.085296 3.494320 38 H 3.797859 2.055207 4.152950 9.740342 1.936726 39 H 5.212496 3.577061 4.908173 11.445798 2.724767 40 H 7.582953 5.776266 5.184052 15.051449 4.715227 41 H 7.523451 5.203282 5.605540 13.909298 4.717900 42 H 6.400244 3.226300 2.155050 13.071947 3.916521 43 H 3.358605 7.323513 8.675126 7.725186 5.770461 44 H 7.265475 2.101903 2.150913 12.360142 4.910854 45 H 4.092397 8.463847 10.135033 5.635983 7.100210 46 H 2.469263 5.932216 8.091659 5.651793 4.804748 47 H 5.842723 9.921761 11.777404 3.488639 8.902056 48 H 4.861377 7.893072 10.094042 3.487858 7.223537 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861471 2.489776 0.000000 16 C 3.167442 3.064903 1.393609 3.842068 4.493779 17 C 3.548181 3.661085 1.395485 3.583107 4.888551 18 C 3.670899 4.423704 5.880133 4.269737 2.216338 19 C 4.441379 4.372716 2.449588 4.855459 5.829072 20 C 4.722694 4.816541 2.436770 4.643046 6.144649 21 C 4.797884 2.528004 3.431148 6.003088 5.393372 22 C 3.914127 4.505165 6.161815 4.777067 2.434757 23 C 5.056730 5.074417 2.789001 5.162710 6.512454 24 C 4.939840 5.570902 7.019272 5.312002 3.585225 25 C 5.598230 3.473735 4.010461 6.515853 6.179952 26 C 6.159174 6.716607 8.316776 6.568962 4.720259 27 C 5.224667 5.822235 7.024050 5.364046 4.127367 28 C 7.354167 7.855864 9.421996 7.643056 5.971359 29 C 6.588017 7.103833 8.298220 6.630998 5.513018 30 C 7.537122 8.023638 9.412986 7.668818 6.301246 31 C 8.921035 9.361525 10.721544 8.980803 7.721404 32 H 1.095026 2.807068 2.642968 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189106 2.641992 34 H 2.721569 1.089888 2.897710 4.203726 3.032335 35 H 2.160379 4.171548 3.510869 1.090479 2.737329 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010393 1.092020 2.722552 38 H 3.227403 2.449602 2.686443 3.765763 3.750082 39 H 3.734348 3.917319 2.133454 3.576354 4.908108 40 H 5.159647 5.044413 3.426063 5.647458 6.479546 41 H 5.603598 5.735987 3.423553 5.339164 6.998869 42 H 4.941872 2.860904 3.751947 6.230067 5.527930 43 H 4.948928 5.362895 7.158453 5.825834 3.494337 44 H 6.457743 4.456822 4.797715 7.243015 7.037707 45 H 6.334182 6.887196 8.583440 6.863108 4.839226 46 H 4.579991 5.212775 6.172627 4.622247 3.727304 47 H 8.291488 8.764154 10.409937 8.611904 6.866475 48 H 7.059684 7.540752 8.549406 6.971558 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401580 4.185875 6.868534 4.128872 4.805683 22 C 6.651432 7.246891 1.368359 8.006982 8.521084 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910271 7.745734 1.475051 9.257621 9.116912 25 C 4.533772 4.154343 7.383665 5.130476 4.786737 26 C 9.125242 9.106563 2.508086 10.486776 10.473624 27 C 8.098385 7.515909 2.484279 9.394696 8.888339 28 C 10.321114 10.100865 3.778926 11.674094 11.479332 29 C 9.421823 8.687396 3.763702 10.699799 10.047161 30 C 10.453329 9.913213 4.266679 11.770255 11.286009 31 C 11.807311 11.138911 5.704639 13.108805 12.500363 32 H 2.765818 3.845695 4.315069 3.985492 4.810487 33 H 4.123062 4.471049 3.658279 5.449168 5.722677 34 H 2.942117 4.210394 4.678882 4.230088 5.210258 35 H 4.552807 3.775086 4.070734 5.569210 4.934503 36 H 3.383029 2.957971 5.335178 4.158119 3.802923 37 H 4.575412 4.589120 4.290356 5.533026 5.540160 38 H 3.962984 2.852510 4.917312 5.013084 4.166519 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334833 4.694003 7.093392 3.997006 5.205263 43 H 7.566890 8.281938 2.213608 8.913902 9.544531 44 H 5.408044 4.673712 8.124529 5.877132 5.189395 45 H 9.248792 9.498289 2.735456 10.613622 10.840179 46 H 7.329486 6.550642 2.673134 8.580917 7.912120 47 H 11.257259 11.134349 4.655281 12.619155 12.511488 48 H 9.760958 8.771222 4.633783 10.983290 10.096125 21 22 23 24 25 21 C 0.000000 22 C 6.836481 0.000000 23 C 4.756791 8.825576 0.000000 24 C 7.932672 2.536755 9.768171 0.000000 25 C 2.091380 7.701592 5.218114 8.161559 0.000000 26 C 9.016689 3.022851 11.071966 1.401331 9.327158 27 C 8.097757 3.766678 9.713781 1.400830 7.978444 28 C 10.092655 4.404630 12.174688 2.421930 10.200894 29 C 9.278310 4.948052 10.948603 2.421955 8.979538 30 C 10.209982 5.203198 12.118230 2.791769 10.042153 31 C 11.472162 6.616984 13.395275 4.229745 11.160882 32 H 4.769912 4.230657 4.837881 5.697189 5.924883 33 H 3.245936 3.816550 6.102169 4.690371 3.888579 34 H 2.642889 4.443055 5.188466 5.969791 4.134629 35 H 6.321158 4.869407 5.695639 4.862480 6.510623 36 H 5.984884 5.798554 4.303488 6.374875 6.461486 37 H 6.875296 4.678236 5.931019 5.331016 7.535736 38 H 3.771041 5.621912 5.057837 5.622012 3.251372 39 H 4.681276 7.217048 3.372359 7.354213 4.239331 40 H 4.580733 8.523532 2.163012 9.986190 5.828809 41 H 5.642706 9.388621 2.141469 9.781371 5.301373 42 H 1.081183 6.860315 4.882261 8.271674 3.152297 43 H 7.556110 1.079913 9.796091 2.941719 8.487514 44 H 3.135697 8.551171 5.751590 8.773867 1.080495 45 H 9.161729 2.727304 11.317066 2.161939 9.694140 46 H 7.452131 4.030746 8.802831 2.146602 7.216442 47 H 10.967321 5.068589 13.169406 3.406316 11.137856 48 H 9.607227 5.890281 11.100381 3.406658 9.083337 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805642 6.152138 8.075715 7.531144 8.391601 33 H 5.791008 4.968542 6.890045 6.212735 7.070297 34 H 7.000893 6.436898 8.233041 7.758075 8.565607 35 H 6.182777 4.661268 7.123073 5.844544 6.977056 36 H 7.650666 6.348494 8.708098 7.583900 8.677947 37 H 6.461620 5.534640 7.555167 6.775327 7.690766 38 H 6.961059 5.265414 7.823501 6.355151 7.558992 39 H 8.745028 6.945278 9.631400 8.024833 9.310713 40 H 11.157126 10.229994 12.392815 11.561931 12.577261 41 H 11.162604 9.422449 12.094642 10.502257 11.793786 42 H 9.285920 8.598204 10.441551 9.833484 10.689247 43 H 2.916433 4.304150 4.247116 5.302381 5.277114 44 H 9.946159 8.446750 10.719057 9.338847 10.440361 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395832 3.329840 0.000000 34 H 9.944243 2.562699 1.782589 0.000000 35 H 8.225642 3.061660 4.268080 4.699101 0.000000 36 H 9.962449 2.502749 4.747444 4.522408 1.777525 37 H 9.003369 2.488263 4.908823 4.831631 1.774765 38 H 8.739345 4.038688 2.567070 3.506803 3.449903 39 H 10.467695 4.299870 4.513672 4.670840 3.444430 40 H 13.942303 4.520556 6.127526 4.696457 6.455533 41 H 12.944044 5.784577 6.577343 6.217747 5.485588 42 H 11.998150 4.678502 3.636794 2.534849 6.707000 43 H 6.619226 5.166829 4.631556 5.204900 5.932000 44 H 11.470943 6.865010 4.778155 5.186414 7.124646 45 H 4.587410 6.826087 5.996177 7.005307 6.638246 46 H 4.600929 5.591828 4.464462 5.936743 3.820815 47 H 2.674192 8.951256 7.785087 9.073351 8.137822 48 H 2.673170 8.067467 6.698102 8.297836 6.072971 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962858 4.800760 0.000000 39 H 3.093384 4.631359 2.391058 0.000000 40 H 4.977865 6.202294 5.988738 4.955757 0.000000 41 H 4.459619 6.229428 4.725964 2.502005 4.297544 42 H 6.205813 6.991659 4.582244 5.346688 4.211631 43 H 6.842893 5.655451 6.600199 8.272007 9.364277 44 H 7.148118 8.296825 3.768505 4.600385 6.604089 45 H 7.950579 6.661318 7.481499 9.248907 11.196149 46 H 5.532124 4.945125 4.343755 5.923233 9.467848 47 H 9.688489 8.460742 8.857922 10.691068 13.300761 48 H 7.839231 7.199032 6.447363 8.003391 11.901982 41 42 43 44 45 41 H 0.000000 42 H 6.128410 0.000000 43 H 10.430954 7.511411 0.000000 44 H 5.504408 4.168697 9.340400 0.000000 45 H 11.600736 9.309165 2.267587 10.392444 0.000000 46 H 8.400479 8.019936 4.773713 7.653167 4.295278 47 H 13.147816 11.269431 4.703298 11.666500 2.461430 48 H 10.446670 10.252955 6.322229 9.328100 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7547726649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-90576.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 -0.000001 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 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3385 3164. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1536 403. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000745 -0.000003220 -0.000001946 2 9 0.000000447 -0.000002404 -0.000000165 3 9 -0.000000296 0.000001293 0.000000518 4 8 -0.000000351 0.000001390 0.000000701 5 7 0.000000155 -0.000001072 0.000003189 6 7 0.000000040 -0.000000282 -0.000001514 7 7 -0.000000272 0.000000240 0.000003787 8 7 0.000000018 -0.000001254 0.000005301 9 7 -0.000000499 0.000002788 -0.000000913 10 6 -0.000000027 -0.000000038 0.000000227 11 6 0.000000150 -0.000000366 -0.000001557 12 6 0.000000178 -0.000001528 0.000001378 13 6 -0.000000171 0.000000361 0.000000314 14 6 -0.000000035 0.000000994 -0.000002771 15 6 0.000000430 -0.000001033 -0.000001759 16 6 0.000000235 -0.000000878 0.000000046 17 6 -0.000000412 0.000001942 0.000000640 18 6 0.000000250 -0.000001168 -0.000001629 19 6 0.000000081 -0.000000588 0.000000141 20 6 -0.000000414 0.000002273 0.000000663 21 6 -0.000000042 -0.000001945 0.000003767 22 6 0.000000626 -0.000002730 -0.000001820 23 6 -0.000000223 0.000000971 0.000000449 24 6 0.000000190 -0.000000303 -0.000001518 25 6 -0.000000396 0.000000034 0.000005277 26 6 0.000000398 -0.000001182 -0.000001900 27 6 -0.000000210 0.000001380 -0.000001062 28 6 0.000000140 -0.000000335 -0.000001770 29 6 -0.000000345 0.000002112 -0.000000809 30 6 -0.000000157 0.000001290 -0.000001192 31 6 -0.000000274 0.000002075 -0.000001129 32 1 0.000000405 -0.000001422 -0.000001942 33 1 0.000000174 -0.000001411 0.000001534 34 1 0.000000446 -0.000002583 0.000001025 35 1 -0.000000223 0.000002011 -0.000002403 36 1 -0.000000089 0.000001471 -0.000002712 37 1 0.000000132 0.000000666 -0.000004045 38 1 -0.000000388 0.000001565 0.000001886 39 1 -0.000000594 0.000002879 0.000000779 40 1 0.000000304 -0.000001592 -0.000000015 41 1 -0.000000722 0.000003474 0.000000907 42 1 0.000000402 -0.000003129 0.000003401 43 1 0.000000827 -0.000003712 -0.000002022 44 1 -0.000000582 0.000001007 0.000006188 45 1 0.000000589 -0.000002388 -0.000002354 46 1 -0.000000341 0.000001940 -0.000000683 47 1 0.000000318 -0.000000980 -0.000002061 48 1 -0.000000619 0.000003388 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000048 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= -2.36D-11 DEPred=-3.88D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00269 0.00348 0.00480 0.00585 Eigenvalues --- 0.00941 0.00974 0.01325 0.01507 0.01518 Eigenvalues --- 0.01647 0.01855 0.01958 0.02093 0.02114 Eigenvalues --- 0.02148 0.02156 0.02187 0.02194 0.02199 Eigenvalues --- 0.02204 0.02214 0.02218 0.02239 0.02263 Eigenvalues --- 0.02273 0.02284 0.02305 0.02340 0.02497 Eigenvalues --- 0.02513 0.02746 0.02855 0.02986 0.04096 Eigenvalues --- 0.04887 0.05210 0.05376 0.05636 0.05706 Eigenvalues --- 0.05748 0.05860 0.06694 0.07070 0.07112 Eigenvalues --- 0.07865 0.08448 0.08875 0.09273 0.12389 Eigenvalues --- 0.14193 0.15022 0.15374 0.15959 0.15998 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16019 Eigenvalues --- 0.16043 0.16050 0.16110 0.16294 0.17333 Eigenvalues --- 0.17728 0.20155 0.20531 0.21337 0.22081 Eigenvalues --- 0.22502 0.22778 0.23048 0.23731 0.24108 Eigenvalues --- 0.24256 0.24606 0.24922 0.25004 0.25218 Eigenvalues --- 0.25558 0.25968 0.26493 0.26982 0.27940 Eigenvalues --- 0.28488 0.29461 0.30205 0.31306 0.31753 Eigenvalues --- 0.32615 0.33921 0.34106 0.34218 0.34564 Eigenvalues --- 0.34575 0.34625 0.35000 0.35078 0.35361 Eigenvalues --- 0.35464 0.35485 0.35539 0.35625 0.35692 Eigenvalues --- 0.35711 0.35882 0.35940 0.36250 0.36618 Eigenvalues --- 0.37425 0.40178 0.41545 0.42337 0.42734 Eigenvalues --- 0.43083 0.43515 0.44476 0.46019 0.46246 Eigenvalues --- 0.46487 0.46874 0.47327 0.47556 0.47673 Eigenvalues --- 0.48169 0.49483 0.49976 0.50922 0.52421 Eigenvalues --- 0.52928 0.53339 0.55322 0.56556 0.60704 Eigenvalues --- 0.63657 0.66097 1.30144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.09533331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61152 0.38848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R32 2.58582 0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 0.00000 -0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.331527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551654 2.612940 2 9 0 -3.555104 -0.922807 1.741024 3 9 0 -6.939256 -0.986341 -1.489692 4 8 0 -0.783662 0.305894 -1.222782 5 7 0 -2.202662 2.004552 0.783891 6 7 0 1.568932 -1.037422 0.238785 7 7 0 -1.993806 2.742334 -0.326044 8 7 0 -3.828348 3.466533 0.764704 9 7 0 8.696015 0.782064 -1.730441 10 6 0 -1.506524 -0.179909 -0.117324 11 6 0 -0.867713 -1.538436 0.290344 12 6 0 -1.386795 0.833842 1.046044 13 6 0 -2.976340 -0.397638 -0.489751 14 6 0 -0.783183 -2.491325 -0.904674 15 6 0 0.498403 -1.350269 0.899354 16 6 0 -3.934560 -0.763541 0.453687 17 6 0 -3.420673 -0.238470 -1.802995 18 6 0 2.668657 -0.933052 1.066941 19 6 0 -5.270123 -0.967435 0.153965 20 6 0 -4.752580 -0.434097 -2.157530 21 6 0 -3.305248 2.438817 1.412650 22 6 0 2.415551 -1.174325 2.389866 23 6 0 -5.652260 -0.795299 -1.167870 24 6 0 3.973395 -0.574189 0.479871 25 6 0 -2.992458 3.607959 -0.292969 26 6 0 5.157649 -0.666671 1.223323 27 6 0 4.033520 -0.131386 -0.847772 28 6 0 6.374793 -0.316704 0.660801 29 6 0 5.246253 0.219586 -1.421607 30 6 0 6.420269 0.128631 -0.665914 31 6 0 7.680868 0.490574 -1.255542 32 1 0 -1.519941 -1.970050 1.056758 33 1 0 -0.342301 1.143733 1.130161 34 1 0 -1.717414 0.407341 1.992957 35 1 0 -0.124241 -2.073189 -1.666319 36 1 0 -1.773020 -2.650717 -1.338320 37 1 0 -0.383650 -3.455794 -0.584237 38 1 0 -1.025749 1.241042 -1.342340 39 1 0 -2.695437 0.037634 -2.559354 40 1 0 -5.980281 -1.247155 0.921831 41 1 0 -5.094467 -0.311546 -3.178029 42 1 0 -3.673169 1.985846 2.322820 43 1 0 3.094753 -1.143889 3.228895 44 1 0 -3.114145 4.364725 -1.054524 45 1 0 5.135033 -1.025852 2.246387 46 1 0 3.116500 -0.064131 -1.421042 47 1 0 7.289145 -0.391456 1.238426 48 1 0 5.289832 0.564459 -2.448575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531811 4.239663 6.295431 0.000000 5 N 4.975183 3.363724 6.045655 2.987598 0.000000 6 N 2.561260 5.340936 8.682137 3.078209 4.876030 7 N 5.885886 4.488171 6.301950 2.864408 1.349036 8 N 7.044491 4.504905 5.881168 4.817661 2.186460 9 N 9.345424 12.847084 15.736801 9.505195 11.251556 10 C 3.802656 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115372 6.351140 2.387083 3.818173 12 C 3.569623 2.875826 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826881 14 C 3.953376 4.140472 6.364311 2.815249 5.007902 15 C 1.744671 4.161977 7.820407 2.981615 4.308586 16 C 5.224513 1.351514 3.585325 3.725909 3.281897 17 C 6.219248 3.611989 3.610803 2.754416 3.634100 18 C 2.535090 6.260167 9.942394 4.323924 5.695558 19 C 6.535730 2.337101 2.342641 4.862627 4.317272 20 C 7.373149 4.107494 2.352134 4.144111 4.593588 21 C 5.819582 3.386853 5.775925 4.225312 1.341499 22 C 1.715363 6.011071 10.129103 5.047498 5.832007 23 C 7.479772 3.588312 1.340308 4.991882 4.852655 24 C 3.981171 7.641357 11.096621 5.128661 6.699703 25 C 7.008951 4.998154 6.173892 4.080070 2.086701 26 C 4.698799 8.731877 12.401522 6.498344 7.842366 27 C 4.972761 8.057011 11.024737 4.851503 6.790768 28 C 6.074041 10.006852 13.503219 7.428255 8.886851 29 C 6.290231 9.421846 12.245225 6.033809 7.970989 30 C 6.756129 10.315374 13.431258 7.227596 8.942928 31 C 8.189864 11.714270 14.696399 8.466608 10.204685 32 H 2.789597 2.388896 6.068037 3.304289 4.042032 33 H 3.266881 3.868572 7.410848 2.536359 2.078907 34 H 3.216435 2.282514 6.429528 3.350099 2.061162 35 H 4.400100 4.970330 6.903395 2.508305 5.191468 36 H 4.818931 3.955231 5.429830 3.119892 5.134190 37 H 3.892183 4.677710 7.063570 3.836410 5.915738 38 H 5.159658 4.537291 6.320800 0.973346 2.547338 39 H 6.418624 4.489401 4.494742 2.348036 3.910100 40 H 6.953086 2.580264 2.608275 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424358 42 H 5.676768 2.968617 5.834078 4.872657 2.128624 43 H 2.451553 6.817862 11.089239 6.079589 6.629731 44 H 7.964965 5.997294 6.592022 4.683330 3.127457 45 H 4.424566 8.705429 12.639157 6.988535 8.072423 46 H 4.904316 7.432784 10.098188 3.922688 6.118387 47 H 6.775134 10.868885 14.499790 8.468414 9.800095 48 H 7.116331 9.899373 12.364264 6.201350 8.286143 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049314 2.253827 0.000000 9 N 7.614702 10.958434 13.049589 0.000000 10 C 3.212564 2.969935 4.411958 10.373974 0.000000 11 C 2.488154 4.469118 5.834389 10.046551 1.555593 12 C 3.590211 2.427639 3.601582 10.458232 1.547724 13 C 4.647535 3.294176 4.151070 11.797240 1.531818 14 C 2.992286 5.402926 6.896080 10.062413 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514492 4.082361 4.242822 12.910877 2.561648 17 C 5.450078 3.619742 4.526182 12.159806 2.551252 18 C 1.380626 6.098149 7.852309 6.862654 4.404752 19 C 6.839939 4.972630 4.702317 14.200872 3.854669 20 C 6.787329 4.588561 4.960703 13.510224 3.842386 21 C 6.100805 2.198877 1.322750 12.516156 3.526181 22 C 2.315741 6.492982 7.947640 7.761998 4.759993 23 C 7.360904 5.158275 5.022421 14.445676 4.320819 24 C 2.460518 6.874323 8.790663 5.387768 5.526447 25 C 6.532121 1.322009 1.355502 12.110839 4.072689 26 C 3.739740 8.072494 9.901607 4.831520 6.815091 27 C 2.841778 6.697696 8.795116 4.832428 5.588201 28 C 4.877892 8.964654 10.882451 3.509046 7.920817 29 C 4.226070 7.744868 9.882864 3.508934 6.889176 30 C 5.070861 8.817234 10.873012 2.595999 7.951742 31 C 6.474840 9.976659 12.058183 1.158023 9.281878 32 H 3.328665 4.933888 5.913583 10.941132 2.140853 33 H 3.033941 2.720942 4.204935 9.487097 2.159551 34 H 3.995563 3.302476 3.914498 11.065424 2.200596 35 H 2.751194 5.336748 7.093574 9.271111 2.809733 36 H 4.032199 5.491671 6.787328 11.024448 2.768889 37 H 3.215348 6.409061 7.848833 10.085313 3.494321 38 H 3.797858 2.055206 4.152951 9.740328 1.936726 39 H 5.212501 3.577060 4.908176 11.445805 2.724766 40 H 7.582952 5.776262 5.184048 15.051443 4.715227 41 H 7.523457 5.203278 5.605541 13.909309 4.717900 42 H 6.400232 3.226300 2.155050 13.071906 3.916522 43 H 3.358605 7.323507 8.675111 7.725182 5.770458 44 H 7.265470 2.101903 2.150913 12.360106 4.910854 45 H 4.092392 8.463862 10.135043 5.635983 7.100213 46 H 2.469268 5.932158 8.091599 5.651793 4.804730 47 H 5.842721 9.921763 11.777399 3.488639 8.902056 48 H 4.861380 7.893013 10.093978 3.487858 7.223522 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842077 4.493777 17 C 3.548181 3.661084 1.395485 3.583112 4.888553 18 C 3.670899 4.423691 5.880131 4.269739 2.216338 19 C 4.441381 4.372716 2.449588 4.855470 5.829071 20 C 4.722695 4.816541 2.436769 4.643054 6.144651 21 C 4.797884 2.528004 3.431149 6.003091 5.393367 22 C 3.914127 4.505156 6.161812 4.777069 2.434757 23 C 5.056731 5.074417 2.789001 5.162720 6.512454 24 C 4.939840 5.570884 7.019270 5.312006 3.585224 25 C 5.598230 3.473735 4.010460 6.515853 6.179950 26 C 6.159172 6.716600 8.316776 6.568958 4.720257 27 C 5.224670 5.822201 7.024045 5.364063 4.127369 28 C 7.354166 7.855852 9.421995 7.643056 5.971358 29 C 6.588019 7.103798 8.298214 6.631015 5.513020 30 C 7.537123 8.023613 9.412983 7.668826 6.301246 31 C 8.921036 9.361498 10.721541 8.980812 7.721404 32 H 1.095026 2.807072 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189102 2.641989 34 H 2.721568 1.089888 2.897710 4.203727 3.032327 35 H 2.160379 4.171544 3.510876 1.090479 2.737329 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722552 38 H 3.227403 2.449601 2.686444 3.765760 3.750083 39 H 3.734347 3.917318 2.133453 3.576355 4.908110 40 H 5.159649 5.044412 3.426063 5.647469 6.479544 41 H 5.603599 5.735986 3.423553 5.339171 6.998871 42 H 4.941873 2.860904 3.751948 6.230072 5.527923 43 H 4.948928 5.362885 7.158449 5.825837 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037706 45 H 6.334177 6.887200 8.583442 6.863095 4.839223 46 H 4.579996 5.212728 6.172619 4.622275 3.727307 47 H 8.291486 8.764148 10.409938 8.611899 6.866474 48 H 7.059688 7.540708 8.549399 6.971582 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401579 4.185877 6.868518 4.128871 4.805683 22 C 6.651425 7.246891 1.368359 8.006975 8.521083 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910265 7.745736 1.475051 9.257618 9.116916 25 C 4.533770 4.154342 7.383655 5.130472 4.786735 26 C 9.125239 9.106567 2.508086 10.486773 10.473628 27 C 8.098377 7.515911 2.484279 9.394692 8.888343 28 C 10.321110 10.100869 3.778926 11.674091 11.479337 29 C 9.421815 8.687398 3.763702 10.699796 10.047166 30 C 10.453323 9.913217 4.266679 11.770252 11.286015 31 C 11.807305 11.138915 5.704639 13.108802 12.500369 32 H 2.765817 3.845691 4.315068 3.985491 4.810484 33 H 4.123062 4.471048 3.658264 5.449167 5.722676 34 H 2.942118 4.210394 4.678864 4.230088 5.210259 35 H 4.552816 3.775095 4.070736 5.569221 4.934514 36 H 3.383042 2.957976 5.335180 4.158134 3.802931 37 H 4.575420 4.589124 4.290360 5.533036 5.540167 38 H 3.962984 2.852511 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334833 4.694005 7.093373 3.997007 5.205265 43 H 7.566882 8.281938 2.213608 8.913893 9.544528 44 H 5.408040 4.673711 8.124521 5.877127 5.189392 45 H 9.248789 9.498293 2.735456 10.613619 10.840182 46 H 7.329477 6.550642 2.673134 8.580912 7.912124 47 H 11.257256 11.134354 4.655281 12.619153 12.511493 48 H 9.760949 8.771224 4.633783 10.983286 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836467 0.000000 23 C 4.756791 8.825572 0.000000 24 C 7.932649 2.536754 9.768171 0.000000 25 C 2.091380 7.701585 5.218111 8.161542 0.000000 26 C 9.016680 3.022852 11.071967 1.401331 9.327156 27 C 8.097713 3.766675 9.713782 1.400830 7.978401 28 C 10.092639 4.404631 12.174690 2.421930 10.200885 29 C 9.278263 4.948049 10.948605 2.421955 8.979491 30 C 10.209949 5.203196 12.118232 2.791769 10.042124 31 C 11.472125 6.616982 13.395277 4.229745 11.160849 32 H 4.769914 4.230656 4.837878 5.697189 5.924884 33 H 3.245935 3.816543 6.102168 4.690348 3.888579 34 H 2.642890 4.443040 5.188466 5.969769 4.134629 35 H 6.321159 4.869408 5.695651 4.862484 6.510622 36 H 5.984891 5.798555 4.303502 6.374879 6.461487 37 H 6.875298 4.678238 5.931029 5.331023 7.535736 38 H 3.771041 5.621913 5.057838 5.622007 3.251372 39 H 4.681278 7.217051 3.372359 7.354219 4.239332 40 H 4.580731 8.523523 2.163012 9.986185 5.828804 41 H 5.642707 9.388622 2.141469 9.781377 5.301371 42 H 1.081183 6.860298 4.882262 8.271649 3.152296 43 H 7.556093 1.079913 9.796086 2.941718 8.487505 44 H 3.135697 8.551166 5.751585 8.773852 1.080495 45 H 9.161735 2.727308 11.317066 2.161938 9.694155 46 H 7.452074 4.030742 8.802831 2.146602 7.216382 47 H 10.967313 5.068591 13.169408 3.406316 11.137857 48 H 9.607168 5.890277 11.100384 3.406658 9.083274 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805640 6.152141 8.075714 7.531147 8.391602 33 H 5.791000 4.968496 6.890031 6.212689 7.070267 34 H 7.000880 6.436863 8.233024 7.758038 8.565580 35 H 6.182773 4.661287 7.123073 5.844563 6.977065 36 H 7.650662 6.348510 8.708097 7.583916 8.677955 37 H 6.461615 5.534666 7.555167 6.775354 7.690779 38 H 6.961063 5.265393 7.823501 6.355130 7.558981 39 H 8.745035 6.945282 9.631408 8.024838 9.310719 40 H 11.157121 10.229988 12.392810 11.561925 12.577256 41 H 11.162611 9.422457 12.094650 10.502267 11.793796 42 H 9.285907 8.598161 10.441531 9.833438 10.689212 43 H 2.916436 4.304144 4.247117 5.302376 5.277111 44 H 9.946160 8.446708 10.719051 9.338800 10.440333 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395799 3.329845 0.000000 34 H 9.944214 2.562704 1.782589 0.000000 35 H 8.225652 3.061660 4.268072 4.699098 0.000000 36 H 9.962458 2.502749 4.747443 4.522413 1.777525 37 H 9.003384 2.488263 4.908820 4.831632 1.774765 38 H 8.739332 4.038688 2.567067 3.506802 3.449899 39 H 10.467702 4.299866 4.513671 4.670840 3.444435 40 H 13.942298 4.520555 6.127526 4.696457 6.455545 41 H 12.944054 5.784574 6.577342 6.217748 5.485599 42 H 11.998111 4.678505 3.636794 2.534850 6.707002 43 H 6.619222 5.166829 4.631548 5.204883 5.932002 44 H 11.470910 6.865011 4.778154 5.186414 7.124644 45 H 4.587410 6.826082 5.996186 7.005305 6.638233 46 H 4.600929 5.591833 4.464401 5.936699 3.820847 47 H 2.674192 8.951254 7.785081 9.073339 8.137816 48 H 2.673170 8.067471 6.698047 8.297794 6.072998 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800758 0.000000 39 H 3.093382 4.631359 2.391060 0.000000 40 H 4.977882 6.202307 5.988738 4.955757 0.000000 41 H 4.459625 6.229434 4.725965 2.502005 4.297544 42 H 6.205822 6.991663 4.582244 5.346691 4.211631 43 H 6.842895 5.655455 6.600199 8.272009 9.364265 44 H 7.148118 8.296824 3.768506 4.600385 6.604084 45 H 7.950567 6.661299 7.481511 9.248913 11.196144 46 H 5.532149 4.945166 4.343719 5.923235 9.467841 47 H 9.688484 8.460735 8.857927 10.691076 13.300756 48 H 7.839254 7.199068 6.447332 8.003395 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128413 0.000000 43 H 10.430954 7.511390 0.000000 44 H 5.504404 4.168696 9.340392 0.000000 45 H 11.600741 9.309166 2.267597 10.392462 0.000000 46 H 8.400487 8.019882 4.773706 7.653106 4.295278 47 H 13.147825 11.269418 4.703301 11.666504 2.461431 48 H 10.446681 10.252898 6.322222 9.328035 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554714554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2401 727. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000716 -0.000003108 -0.000001943 2 9 0.000000514 -0.000002433 -0.000000208 3 9 -0.000000263 0.000001259 0.000000496 4 8 -0.000000264 0.000001445 0.000000631 5 7 -0.000000000 -0.000001046 0.000003122 6 7 0.000000246 -0.000000102 -0.000001494 7 7 -0.000000345 0.000000149 0.000004214 8 7 -0.000000274 -0.000001237 0.000005230 9 7 -0.000000519 0.000002682 -0.000000948 10 6 -0.000000075 0.000000061 0.000000237 11 6 0.000000217 -0.000000471 -0.000001612 12 6 0.000000079 -0.000001315 0.000001467 13 6 -0.000000017 0.000000277 0.000000337 14 6 -0.000000030 0.000001046 -0.000002735 15 6 0.000000198 -0.000001158 -0.000001616 16 6 0.000000110 -0.000000874 0.000000038 17 6 -0.000000373 0.000001930 0.000000620 18 6 0.000000475 -0.000001073 -0.000001618 19 6 0.000000112 -0.000000619 0.000000114 20 6 -0.000000528 0.000002240 0.000000672 21 6 0.000000372 -0.000002197 0.000003766 22 6 0.000000626 -0.000002770 -0.000002071 23 6 -0.000000188 0.000000979 0.000000522 24 6 0.000000114 -0.000000312 -0.000001512 25 6 -0.000000215 0.000000191 0.000005056 26 6 0.000000146 -0.000001073 -0.000001970 27 6 -0.000000178 0.000001243 -0.000000828 28 6 0.000000152 -0.000000385 -0.000001553 29 6 -0.000000562 0.000002070 -0.000000992 30 6 -0.000000300 0.000001219 -0.000001183 31 6 0.000000017 0.000002257 -0.000001208 32 1 0.000000378 -0.000001435 -0.000001914 33 1 0.000000187 -0.000001476 0.000001578 34 1 0.000000453 -0.000002571 0.000001008 35 1 -0.000000239 0.000002001 -0.000002404 36 1 -0.000000145 0.000001488 -0.000002744 37 1 0.000000116 0.000000649 -0.000004030 38 1 -0.000000412 0.000001513 0.000001856 39 1 -0.000000618 0.000002937 0.000000767 40 1 0.000000316 -0.000001613 -0.000000050 41 1 -0.000000710 0.000003489 0.000000899 42 1 0.000000377 -0.000003138 0.000003394 43 1 0.000000822 -0.000003777 -0.000002005 44 1 -0.000000600 0.000001081 0.000006161 45 1 0.000000618 -0.000002339 -0.000002305 46 1 -0.000000280 0.000001926 -0.000000724 47 1 0.000000350 -0.000000947 -0.000002040 48 1 -0.000000573 0.000003338 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000077 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= 1.82D-12 DEPred=-1.33D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00032 0.00286 0.00412 0.00470 0.00619 Eigenvalues --- 0.00947 0.00987 0.01399 0.01515 0.01570 Eigenvalues --- 0.01653 0.01859 0.01973 0.02091 0.02114 Eigenvalues --- 0.02148 0.02156 0.02187 0.02197 0.02200 Eigenvalues --- 0.02204 0.02214 0.02220 0.02241 0.02271 Eigenvalues --- 0.02273 0.02284 0.02308 0.02363 0.02495 Eigenvalues --- 0.02524 0.02748 0.02858 0.03073 0.04102 Eigenvalues --- 0.04890 0.05249 0.05380 0.05639 0.05714 Eigenvalues --- 0.05774 0.05850 0.06754 0.07261 0.07527 Eigenvalues --- 0.07897 0.08465 0.08938 0.09288 0.12577 Eigenvalues --- 0.14348 0.15079 0.15577 0.15961 0.15999 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16027 Eigenvalues --- 0.16043 0.16051 0.16112 0.16308 0.17353 Eigenvalues --- 0.17737 0.20302 0.20480 0.21490 0.22093 Eigenvalues --- 0.22552 0.22779 0.23135 0.23775 0.24137 Eigenvalues --- 0.24255 0.24725 0.24922 0.25005 0.25253 Eigenvalues --- 0.25564 0.25990 0.26568 0.27073 0.27975 Eigenvalues --- 0.28619 0.29482 0.30308 0.31346 0.31809 Eigenvalues --- 0.32679 0.33915 0.34126 0.34338 0.34570 Eigenvalues --- 0.34576 0.34698 0.35027 0.35148 0.35352 Eigenvalues --- 0.35471 0.35485 0.35561 0.35631 0.35693 Eigenvalues --- 0.35724 0.35892 0.35945 0.36284 0.36646 Eigenvalues --- 0.37414 0.40293 0.41633 0.42366 0.42813 Eigenvalues --- 0.43260 0.43514 0.44503 0.46035 0.46312 Eigenvalues --- 0.46618 0.46945 0.47359 0.47634 0.47786 Eigenvalues --- 0.48214 0.49602 0.50231 0.51096 0.52396 Eigenvalues --- 0.52931 0.53445 0.55488 0.56558 0.60796 Eigenvalues --- 0.63815 0.66220 1.30310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.42188744D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18630 0.81370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 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0.00000 3.13854 D97 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 -0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.619581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551660 2.612937 2 9 0 -3.555104 -0.922811 1.741022 3 9 0 -6.939256 -0.986332 -1.489694 4 8 0 -0.783661 0.305896 -1.222780 5 7 0 -2.202662 2.004550 0.783897 6 7 0 1.568932 -1.037423 0.238783 7 7 0 -1.993805 2.742335 -0.326035 8 7 0 -3.828349 3.466528 0.764712 9 7 0 8.696015 0.782065 -1.730442 10 6 0 -1.506523 -0.179908 -0.117323 11 6 0 -0.867713 -1.538437 0.290341 12 6 0 -1.386794 0.833839 1.046047 13 6 0 -2.976339 -0.397636 -0.489752 14 6 0 -0.783184 -2.491323 -0.904679 15 6 0 0.498403 -1.350272 0.899351 16 6 0 -3.934560 -0.763541 0.453685 17 6 0 -3.420673 -0.238464 -1.802995 18 6 0 2.668657 -0.933054 1.066939 19 6 0 -5.270123 -0.967433 0.153963 20 6 0 -4.752579 -0.434089 -2.157531 21 6 0 -3.305249 2.438811 1.412656 22 6 0 2.415551 -1.174330 2.389864 23 6 0 -5.652260 -0.795293 -1.167871 24 6 0 3.973395 -0.574191 0.479870 25 6 0 -2.992458 3.607959 -0.292960 26 6 0 5.157645 -0.666645 1.223330 27 6 0 4.033524 -0.131414 -0.847782 28 6 0 6.374789 -0.316678 0.660809 29 6 0 5.246257 0.219558 -1.421617 30 6 0 6.420269 0.128631 -0.665915 31 6 0 7.680868 0.490574 -1.255543 32 1 0 -1.519941 -1.970052 1.056754 33 1 0 -0.342300 1.143730 1.130165 34 1 0 -1.717413 0.407336 1.992959 35 1 0 -0.124242 -2.073186 -1.666323 36 1 0 -1.773021 -2.650714 -1.338325 37 1 0 -0.383651 -3.455793 -0.584244 38 1 0 -1.025748 1.241045 -1.342336 39 1 0 -2.695436 0.037641 -2.559353 40 1 0 -5.980281 -1.247154 0.921828 41 1 0 -5.094466 -0.311536 -3.178029 42 1 0 -3.673171 1.985837 2.322823 43 1 0 3.094753 -1.143897 3.228894 44 1 0 -3.114145 4.364727 -1.054513 45 1 0 5.135027 -1.025802 2.246402 46 1 0 3.116506 -0.064180 -1.421059 47 1 0 7.289138 -0.391408 1.238441 48 1 0 5.289838 0.564410 -2.448592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531810 4.239663 6.295431 0.000000 5 N 4.975182 3.363723 6.045653 2.987598 0.000000 6 N 2.561260 5.340936 8.682138 3.078209 4.876030 7 N 5.885885 4.488171 6.301948 2.864408 1.349036 8 N 7.044490 4.504902 5.881161 4.817660 2.186460 9 N 9.345424 12.847084 15.736801 9.505194 11.251557 10 C 3.802656 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115372 6.351140 2.387083 3.818173 12 C 3.569622 2.875826 6.369681 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826881 14 C 3.953376 4.140471 6.364312 2.815249 5.007902 15 C 1.744671 4.161977 7.820407 2.981614 4.308586 16 C 5.224513 1.351514 3.585325 3.725909 3.281896 17 C 6.219248 3.611988 3.610803 2.754416 3.634099 18 C 2.535090 6.260166 9.942394 4.323923 5.695557 19 C 6.535730 2.337101 2.342641 4.862627 4.317270 20 C 7.373149 4.107494 2.352134 4.144111 4.593587 21 C 5.819581 3.386851 5.775920 4.225311 1.341499 22 C 1.715362 6.011071 10.129103 5.047497 5.832006 23 C 7.479772 3.588312 1.340308 4.991882 4.852654 24 C 3.981171 7.641357 11.096621 5.128660 6.699703 25 C 7.008950 4.998153 6.173888 4.080070 2.086701 26 C 4.698799 8.731874 12.401521 6.498339 7.842353 27 C 4.972762 8.057014 11.024737 4.851508 6.790783 28 C 6.074041 10.006849 13.503218 7.428251 8.886839 29 C 6.290232 9.421849 12.245225 6.033813 7.971003 30 C 6.756129 10.315374 13.431257 7.227595 8.942928 31 C 8.189865 11.714270 14.696398 8.466607 10.204686 32 H 2.789597 2.388896 6.068038 3.304289 4.042032 33 H 3.266880 3.868571 7.410847 2.536359 2.078908 34 H 3.216434 2.282513 6.429527 3.350099 2.061162 35 H 4.400101 4.970329 6.903395 2.508306 5.191468 36 H 4.818932 3.955230 5.429831 3.119893 5.134190 37 H 3.892183 4.677710 7.063571 3.836410 5.915738 38 H 5.159657 4.537291 6.320799 0.973346 2.547339 39 H 6.418624 4.489401 4.494742 2.348036 3.910099 40 H 6.953086 2.580264 2.608275 5.832339 4.986283 41 H 8.325532 5.190410 2.590189 4.773601 5.424357 42 H 5.676768 2.968614 5.834071 4.872656 2.128624 43 H 2.451553 6.817861 11.089239 6.079588 6.629730 44 H 7.964964 5.997293 6.592018 4.683330 3.127457 45 H 4.424565 8.705423 12.639157 6.988528 8.072400 46 H 4.904317 7.432791 10.098190 3.922700 6.118417 47 H 6.775134 10.868880 14.499788 8.468407 9.800076 48 H 7.116332 9.899378 12.364265 6.201357 8.286166 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049314 2.253827 0.000000 9 N 7.614702 10.958434 13.049591 0.000000 10 C 3.212564 2.969935 4.411957 10.373974 0.000000 11 C 2.488154 4.469118 5.834387 10.046550 1.555593 12 C 3.590211 2.427639 3.601581 10.458232 1.547724 13 C 4.647535 3.294176 4.151068 11.797240 1.531818 14 C 2.992287 5.402926 6.896078 10.062413 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514492 4.082360 4.242818 12.910876 2.561648 17 C 5.450078 3.619742 4.526179 12.159805 2.551252 18 C 1.380626 6.098148 7.852308 6.862654 4.404751 19 C 6.839940 4.972629 4.702312 14.200871 3.854669 20 C 6.787329 4.588560 4.960698 13.510223 3.842386 21 C 6.100805 2.198877 1.322750 12.516158 3.526180 22 C 2.315741 6.492981 7.947639 7.761999 4.759993 23 C 7.360904 5.158274 5.022415 14.445675 4.320819 24 C 2.460518 6.874322 8.790663 5.387768 5.526446 25 C 6.532121 1.322009 1.355502 12.110840 4.072688 26 C 3.739742 8.072479 9.901593 4.831520 6.815087 27 C 2.841775 6.697712 8.795133 4.832428 5.588206 28 C 4.877893 8.964641 10.882438 3.509046 7.920813 29 C 4.226068 7.744882 9.882880 3.508934 6.889180 30 C 5.070861 8.817234 10.873014 2.595999 7.951741 31 C 6.474840 9.976659 12.058185 1.158023 9.281878 32 H 3.328665 4.933888 5.913581 10.941132 2.140853 33 H 3.033942 2.720942 4.204935 9.487098 2.159551 34 H 3.995563 3.302476 3.914498 11.065425 2.200595 35 H 2.751195 5.336748 7.093573 9.271111 2.809733 36 H 4.032199 5.491672 6.787326 11.024448 2.768889 37 H 3.215349 6.409061 7.848832 10.085313 3.494321 38 H 3.797857 2.055207 4.152951 9.740327 1.936726 39 H 5.212501 3.577061 4.908173 11.445804 2.724766 40 H 7.582952 5.776260 5.184043 15.051443 4.715226 41 H 7.523457 5.203278 5.605536 13.909308 4.717900 42 H 6.400232 3.226300 2.155049 13.071908 3.916520 43 H 3.358605 7.323506 8.675111 7.725185 5.770458 44 H 7.265470 2.101903 2.150913 12.360106 4.910854 45 H 4.092396 8.463838 10.135016 5.635983 7.100206 46 H 2.469263 5.932191 8.091632 5.651793 4.804739 47 H 5.842723 9.921742 11.777377 3.488639 8.902050 48 H 4.861378 7.893039 10.094006 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064902 1.393609 3.842077 4.493777 17 C 3.548181 3.661084 1.395485 3.583112 4.888553 18 C 3.670899 4.423690 5.880131 4.269740 2.216338 19 C 4.441381 4.372715 2.449588 4.855470 5.829071 20 C 4.722695 4.816540 2.436769 4.643054 6.144651 21 C 4.797883 2.528004 3.431147 6.003089 5.393367 22 C 3.914127 4.505155 6.161811 4.777069 2.434757 23 C 5.056732 5.074416 2.789001 5.162721 6.512455 24 C 4.939840 5.570883 7.019270 5.312007 3.585224 25 C 5.598230 3.473735 4.010458 6.515853 6.179950 26 C 6.159174 6.716589 8.316773 6.568967 4.720259 27 C 5.224668 5.822212 7.024047 5.364054 4.127367 28 C 7.354167 7.855843 9.421993 7.643063 5.971359 29 C 6.588017 7.103807 8.298216 6.631007 5.513018 30 C 7.537123 8.023614 9.412983 7.668827 6.301246 31 C 8.921036 9.361499 10.721541 8.980813 7.721404 32 H 1.095026 2.807071 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897710 4.203726 3.032327 35 H 2.160379 4.171545 3.510876 1.090479 2.737330 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765760 3.750083 39 H 3.734348 3.917318 2.133453 3.576355 4.908111 40 H 5.159649 5.044411 3.426063 5.647469 6.479544 41 H 5.603599 5.735986 3.423553 5.339171 6.998871 42 H 4.941871 2.860904 3.751945 6.230069 5.527923 43 H 4.948928 5.362884 7.158449 5.825837 3.494337 44 H 6.457743 4.456822 4.797713 7.243014 7.037706 45 H 6.334182 6.887182 8.583438 6.863111 4.839226 46 H 4.579991 5.212750 6.172624 4.622256 3.727304 47 H 8.291489 8.764135 10.409934 8.611910 6.866475 48 H 7.059685 7.540724 8.549402 6.971568 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401576 4.185874 6.868518 4.128867 4.805680 22 C 6.651424 7.246890 1.368359 8.006975 8.521083 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910265 7.745736 1.475051 9.257618 9.116915 25 C 4.533768 4.154341 7.383654 5.130469 4.786732 26 C 9.125236 9.106565 2.508086 10.486771 10.473627 27 C 8.098380 7.515912 2.484279 9.394694 8.888344 28 C 10.321108 10.100867 3.778926 11.674089 11.479336 29 C 9.421817 8.687399 3.763702 10.699797 10.047166 30 C 10.453323 9.913216 4.266680 11.770252 11.286014 31 C 11.807305 11.138914 5.704639 13.108802 12.500368 32 H 2.765817 3.845692 4.315069 3.985492 4.810485 33 H 4.123062 4.471048 3.658264 5.449167 5.722676 34 H 2.942117 4.210394 4.678864 4.230088 5.210258 35 H 4.552815 3.775094 4.070738 5.569221 4.934514 36 H 3.383042 2.957976 5.335181 4.158134 3.802932 37 H 4.575420 4.589124 4.290361 5.533037 5.540168 38 H 3.962984 2.852511 4.917310 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334829 4.694002 7.093373 3.997001 5.205260 43 H 7.566881 8.281937 2.213608 8.913893 9.544528 44 H 5.408039 4.673709 8.124521 5.877125 5.189389 45 H 9.248785 9.498291 2.735456 10.613617 10.840181 46 H 7.329482 6.550645 2.673134 8.580916 7.912126 47 H 11.257252 11.134351 4.655281 12.619150 12.511491 48 H 9.760952 8.771226 4.633783 10.983288 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836467 0.000000 23 C 4.756786 8.825572 0.000000 24 C 7.932650 2.536755 9.768171 0.000000 25 C 2.091380 7.701584 5.218107 8.161541 0.000000 26 C 9.016666 3.022851 11.071966 1.401331 9.327141 27 C 8.097729 3.766678 9.713783 1.400830 7.978418 28 C 10.092627 4.404630 12.174689 2.421930 10.200871 29 C 9.278278 4.948051 10.948606 2.421955 8.979508 30 C 10.209951 5.203197 12.118232 2.791769 10.042124 31 C 11.472126 6.616984 13.395277 4.229745 11.160849 32 H 4.769913 4.230656 4.837879 5.697189 5.924883 33 H 3.245936 3.816542 6.102168 4.690348 3.888579 34 H 2.642890 4.443039 5.188466 5.969768 4.134629 35 H 6.321158 4.869409 5.695651 4.862485 6.510622 36 H 5.984888 5.798555 4.303502 6.374879 6.461486 37 H 6.875297 4.678240 5.931030 5.331025 7.535736 38 H 3.771041 5.621912 5.057838 5.622005 3.251372 39 H 4.681276 7.217050 3.372359 7.354218 4.239331 40 H 4.580726 8.523522 2.163012 9.986185 5.828801 41 H 5.642703 9.388622 2.141469 9.781377 5.301368 42 H 1.081183 6.860298 4.882256 8.271650 3.152296 43 H 7.556093 1.079913 9.796085 2.941719 8.487504 44 H 3.135697 8.551165 5.751582 8.773851 1.080495 45 H 9.161711 2.727305 11.317065 2.161939 9.694128 46 H 7.452103 4.030745 8.802834 2.146602 7.216416 47 H 10.967293 5.068589 13.169405 3.406316 11.137834 48 H 9.607192 5.890280 11.100385 3.406658 9.083302 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152139 8.075715 7.531145 8.391602 33 H 5.790988 4.968511 6.890020 6.212702 7.070267 34 H 7.000871 6.436873 8.233016 7.758047 8.565580 35 H 6.182782 4.661277 7.123080 5.844554 6.977065 36 H 7.650670 6.348501 8.708104 7.583909 8.677955 37 H 6.461628 5.534653 7.555178 6.775342 7.690780 38 H 6.961054 5.265402 7.823492 6.355137 7.558980 39 H 8.745033 6.945283 9.631405 8.024838 9.310718 40 H 11.157119 10.229990 12.392808 11.561927 12.577256 41 H 11.162610 9.422457 12.094649 10.502267 11.793795 42 H 9.285895 8.598176 10.441521 9.833452 10.689214 43 H 2.916433 4.304149 4.247116 5.302380 5.277113 44 H 9.946144 8.446727 10.719036 9.338817 10.440334 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395800 3.329845 0.000000 34 H 9.944214 2.562703 1.782589 0.000000 35 H 8.225652 3.061660 4.268073 4.699098 0.000000 36 H 9.962458 2.502749 4.747443 4.522412 1.777525 37 H 9.003385 2.488263 4.908821 4.831631 1.774765 38 H 8.739331 4.038688 2.567067 3.506802 3.449899 39 H 10.467701 4.299867 4.513671 4.670840 3.444435 40 H 13.942298 4.520556 6.127525 4.696456 6.455544 41 H 12.944053 5.784574 6.577341 6.217747 5.485599 42 H 11.998113 4.678503 3.636795 2.534850 6.707000 43 H 6.619224 5.166829 4.631548 5.204882 5.932002 44 H 11.470910 6.865010 4.778155 5.186414 7.124644 45 H 4.587410 6.826088 5.996163 7.005288 6.638249 46 H 4.600929 5.591828 4.464430 5.936718 3.820825 47 H 2.674192 8.951257 7.785064 9.073327 8.137828 48 H 2.673171 8.067468 6.698067 8.297808 6.072983 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800758 0.000000 39 H 3.093382 4.631359 2.391060 0.000000 40 H 4.977882 6.202307 5.988737 4.955757 0.000000 41 H 4.459626 6.229435 4.725965 2.502005 4.297544 42 H 6.205818 6.991660 4.582244 5.346688 4.211624 43 H 6.842895 5.655455 6.600198 8.272008 9.364265 44 H 7.148117 8.296824 3.768506 4.600384 6.604081 45 H 7.950582 6.661323 7.481496 9.248911 11.196141 46 H 5.532132 4.945139 4.343740 5.923239 9.467845 47 H 9.688495 8.460753 8.857914 10.691073 13.300753 48 H 7.839241 7.199049 6.447346 8.003397 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128408 0.000000 43 H 10.430954 7.511390 0.000000 44 H 5.504401 4.168696 9.340392 0.000000 45 H 11.600740 9.309144 2.267588 10.392434 0.000000 46 H 8.400488 8.019909 4.773711 7.653142 4.295278 47 H 13.147823 11.269401 4.703298 11.666480 2.461430 48 H 10.446681 10.252921 6.322227 9.328065 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556033870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2314 1689. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000705 -0.000003107 -0.000001982 2 9 0.000000488 -0.000002428 -0.000000210 3 9 -0.000000237 0.000001265 0.000000521 4 8 -0.000000287 0.000001419 0.000000650 5 7 0.000000206 -0.000001109 0.000003168 6 7 0.000000153 -0.000000158 -0.000001528 7 7 -0.000000362 0.000000262 0.000003889 8 7 -0.000000076 -0.000001228 0.000005179 9 7 -0.000000438 0.000002739 -0.000000976 10 6 -0.000000007 0.000000001 0.000000210 11 6 0.000000220 -0.000000536 -0.000001581 12 6 0.000000109 -0.000001454 0.000001487 13 6 0.000000001 0.000000330 0.000000304 14 6 -0.000000034 0.000001046 -0.000002752 15 6 0.000000240 -0.000001114 -0.000001610 16 6 0.000000100 -0.000000901 0.000000108 17 6 -0.000000414 0.000001928 0.000000578 18 6 0.000000345 -0.000001113 -0.000001680 19 6 0.000000145 -0.000000618 0.000000204 20 6 -0.000000478 0.000002255 0.000000694 21 6 -0.000000004 -0.000002024 0.000003841 22 6 0.000000639 -0.000002753 -0.000001931 23 6 -0.000000259 0.000000995 0.000000379 24 6 0.000000155 -0.000000312 -0.000001498 25 6 -0.000000336 0.000000136 0.000005244 26 6 0.000000317 -0.000001116 -0.000001912 27 6 -0.000000167 0.000001324 -0.000000968 28 6 0.000000199 -0.000000373 -0.000001729 29 6 -0.000000383 0.000002135 -0.000000874 30 6 -0.000000223 0.000001257 -0.000001224 31 6 -0.000000320 0.000002125 -0.000001059 32 1 0.000000396 -0.000001412 -0.000001954 33 1 0.000000177 -0.000001445 0.000001554 34 1 0.000000450 -0.000002556 0.000001035 35 1 -0.000000240 0.000002004 -0.000002396 36 1 -0.000000131 0.000001488 -0.000002739 37 1 0.000000114 0.000000662 -0.000004021 38 1 -0.000000426 0.000001532 0.000001862 39 1 -0.000000605 0.000002914 0.000000775 40 1 0.000000293 -0.000001607 -0.000000045 41 1 -0.000000715 0.000003477 0.000000912 42 1 0.000000424 -0.000003142 0.000003427 43 1 0.000000849 -0.000003764 -0.000001994 44 1 -0.000000562 0.000001031 0.000006172 45 1 0.000000597 -0.000002403 -0.000002337 46 1 -0.000000322 0.000001969 -0.000000690 47 1 0.000000311 -0.000001000 -0.000002075 48 1 -0.000000605 0.000003379 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000028 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= -3.55D-11 DEPred=-2.62D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00054 0.00273 0.00362 0.00473 0.00592 Eigenvalues --- 0.00952 0.00967 0.01310 0.01504 0.01514 Eigenvalues --- 0.01651 0.01852 0.01964 0.02093 0.02112 Eigenvalues --- 0.02148 0.02156 0.02187 0.02194 0.02199 Eigenvalues --- 0.02205 0.02212 0.02216 0.02240 0.02267 Eigenvalues --- 0.02273 0.02284 0.02305 0.02340 0.02486 Eigenvalues --- 0.02511 0.02746 0.02866 0.02994 0.04098 Eigenvalues --- 0.04883 0.05208 0.05381 0.05639 0.05712 Eigenvalues --- 0.05768 0.05860 0.06706 0.07058 0.07163 Eigenvalues --- 0.07878 0.08407 0.08883 0.09275 0.12403 Eigenvalues --- 0.14107 0.14793 0.15363 0.15969 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16023 Eigenvalues --- 0.16038 0.16051 0.16114 0.16286 0.17314 Eigenvalues --- 0.17712 0.19973 0.20515 0.21196 0.22069 Eigenvalues --- 0.22467 0.22781 0.23103 0.23769 0.24065 Eigenvalues --- 0.24252 0.24667 0.24923 0.25003 0.25234 Eigenvalues --- 0.25478 0.25979 0.26582 0.26997 0.27946 Eigenvalues --- 0.28232 0.29445 0.30310 0.31254 0.31724 Eigenvalues --- 0.32641 0.33896 0.34120 0.34250 0.34551 Eigenvalues --- 0.34576 0.34659 0.34988 0.35092 0.35179 Eigenvalues --- 0.35460 0.35486 0.35514 0.35618 0.35691 Eigenvalues --- 0.35707 0.35885 0.35947 0.36277 0.36613 Eigenvalues --- 0.37354 0.40257 0.40758 0.42327 0.42630 Eigenvalues --- 0.43028 0.43613 0.44498 0.45983 0.46155 Eigenvalues --- 0.46524 0.46873 0.47358 0.47639 0.47679 Eigenvalues --- 0.48119 0.49278 0.49841 0.51041 0.52443 Eigenvalues --- 0.52927 0.53341 0.55383 0.56564 0.60671 Eigenvalues --- 0.63682 0.66107 1.30350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.44973602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56105 0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 -0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 -0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 -0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 -0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 -0.00000 0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 -0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 -0.00000 0.00000 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-3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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 0.000010 0.000004 NO Predicted change in Energy=-2.286093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551645 2.612941 2 9 0 -3.555107 -0.922816 1.741019 3 9 0 -6.939250 -0.986347 -1.489706 4 8 0 -0.783660 0.305906 -1.222773 5 7 0 -2.202670 2.004553 0.783903 6 7 0 1.568934 -1.037416 0.238785 7 7 0 -1.993812 2.742342 -0.326027 8 7 0 -3.828364 3.466524 0.764713 9 7 0 8.696021 0.782040 -1.730452 10 6 0 -1.506524 -0.179903 -0.117319 11 6 0 -0.867711 -1.538430 0.290345 12 6 0 -1.386801 0.833844 1.046053 13 6 0 -2.976338 -0.397634 -0.489752 14 6 0 -0.783182 -2.491317 -0.904674 15 6 0 0.498405 -1.350263 0.899354 16 6 0 -3.934560 -0.763545 0.453682 17 6 0 -3.420669 -0.238462 -1.802997 18 6 0 2.668659 -0.933047 1.066940 19 6 0 -5.270122 -0.967442 0.153955 20 6 0 -4.752573 -0.434092 -2.157536 21 6 0 -3.305263 2.438808 1.412657 22 6 0 2.415554 -1.174319 2.389866 23 6 0 -5.652255 -0.795302 -1.167880 24 6 0 3.973398 -0.574189 0.479869 25 6 0 -2.992469 3.607961 -0.292955 26 6 0 5.157649 -0.666651 1.223327 27 6 0 4.033526 -0.131411 -0.847782 28 6 0 6.374794 -0.316690 0.660803 29 6 0 5.246260 0.219556 -1.421620 30 6 0 6.420273 0.128620 -0.665920 31 6 0 7.680874 0.490556 -1.255551 32 1 0 -1.519938 -1.970046 1.056759 33 1 0 -0.342308 1.143737 1.130173 34 1 0 -1.717421 0.407339 1.992964 35 1 0 -0.124242 -2.073179 -1.666319 36 1 0 -1.773020 -2.650709 -1.338319 37 1 0 -0.383648 -3.455786 -0.584239 38 1 0 -1.025750 1.241053 -1.342329 39 1 0 -2.695431 0.037648 -2.559352 40 1 0 -5.980281 -1.247168 0.921818 41 1 0 -5.094458 -0.311539 -3.178035 42 1 0 -3.673187 1.985831 2.322822 43 1 0 3.094756 -1.143886 3.228895 44 1 0 -3.114155 4.364730 -1.054507 45 1 0 5.135031 -1.025811 2.246398 46 1 0 3.116508 -0.064171 -1.421057 47 1 0 7.289144 -0.391427 1.238433 48 1 0 5.289841 0.564409 -2.448594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531806 4.239663 6.295431 0.000000 5 N 4.975180 3.363725 6.045657 2.987599 0.000000 6 N 2.561260 5.340939 8.682135 3.078208 4.876036 7 N 5.885881 4.488173 6.301954 2.864410 1.349036 8 N 7.044490 4.504903 5.881163 4.817659 2.186460 9 N 9.345424 12.847092 15.736799 9.505198 11.251577 10 C 3.802654 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115370 6.351138 2.387083 3.818173 12 C 3.569620 2.875827 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953378 4.140466 6.364304 2.815251 5.007903 15 C 1.744671 4.161979 7.820406 2.981612 4.308588 16 C 5.224516 1.351514 3.585325 3.725909 3.281899 17 C 6.219248 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260171 9.942393 4.323921 5.695564 19 C 6.535733 2.337101 2.342641 4.862627 4.317274 20 C 7.373149 4.107494 2.352134 4.144111 4.593589 21 C 5.819581 3.386851 5.775921 4.225311 1.341499 22 C 1.715362 6.011077 10.129105 5.047494 5.832010 23 C 7.479774 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641362 11.096620 5.128660 6.699714 25 C 7.008947 4.998154 6.173893 4.080070 2.086701 26 C 4.698799 8.731880 12.401520 6.498340 7.842367 27 C 4.972762 8.057019 11.024735 4.851509 6.790794 28 C 6.074041 10.006856 13.503217 7.428253 8.886856 29 C 6.290232 9.421855 12.245223 6.033815 7.971017 30 C 6.756129 10.315381 13.431256 7.227598 8.942945 31 C 8.189865 11.714278 14.696397 8.466611 10.204705 32 H 2.789597 2.388894 6.068038 3.304289 4.042031 33 H 3.266875 3.868572 7.410848 2.536358 2.078907 34 H 3.216434 2.282516 6.429530 3.350099 2.061162 35 H 4.400102 4.970324 6.903386 2.508308 5.191470 36 H 4.818933 3.955221 5.429820 3.119897 5.134189 37 H 3.892186 4.677704 7.063562 3.836412 5.915738 38 H 5.159653 4.537291 6.320800 0.973346 2.547340 39 H 6.418623 4.489401 4.494741 2.348036 3.910100 40 H 6.953090 2.580265 2.608275 5.832339 4.986287 41 H 8.325532 5.190410 2.590189 4.773601 5.424360 42 H 5.676769 2.968613 5.834071 4.872655 2.128624 43 H 2.451553 6.817868 11.089242 6.079585 6.629735 44 H 7.964961 5.997295 6.592024 4.683330 3.127458 45 H 4.424565 8.705430 12.639157 6.988528 8.072414 46 H 4.904317 7.432794 10.098187 3.922700 6.118425 47 H 6.775133 10.868888 14.499788 8.468410 9.800095 48 H 7.116332 9.899383 12.364262 6.201360 8.286180 6 7 8 9 10 6 N 0.000000 7 N 5.224819 0.000000 8 N 7.049319 2.253827 0.000000 9 N 7.614702 10.958454 13.049618 0.000000 10 C 3.212566 2.969936 4.411955 10.373980 0.000000 11 C 2.488154 4.469119 5.834386 10.046550 1.555593 12 C 3.590218 2.427639 3.601582 10.458249 1.547724 13 C 4.647535 3.294178 4.151066 11.797243 1.531818 14 C 2.992286 5.402929 6.896076 10.062408 2.546721 15 C 1.296247 4.945919 6.476149 8.869245 2.534385 16 C 5.514493 4.082364 4.242818 12.910881 2.561648 17 C 5.450076 3.619744 4.526176 12.159805 2.551252 18 C 1.380626 6.098153 7.852317 6.862654 4.404753 19 C 6.839939 4.972634 4.702313 14.200874 3.854669 20 C 6.787327 4.588564 4.960697 13.510221 3.842386 21 C 6.100812 2.198877 1.322750 12.516183 3.526178 22 C 2.315741 6.492982 7.947645 7.761999 4.759993 23 C 7.360903 5.158279 5.022416 14.445675 4.320819 24 C 2.460518 6.874332 8.790677 5.387768 5.526449 25 C 6.532126 1.322008 1.355502 12.110864 4.072688 26 C 3.739742 8.072491 9.901611 4.831521 6.815091 27 C 2.841776 6.697722 8.795146 4.832428 5.588209 28 C 4.877893 8.964656 10.882460 3.509046 7.920818 29 C 4.226068 7.744896 9.882897 3.508934 6.889184 30 C 5.070861 8.817250 10.873035 2.596000 7.951746 31 C 6.474840 9.976677 12.058209 1.158023 9.281884 32 H 3.328665 4.933888 5.913579 10.941131 2.140853 33 H 3.033949 2.720941 4.204936 9.487117 2.159551 34 H 3.995570 3.302476 3.914499 11.065441 2.200596 35 H 2.751194 5.336751 7.093572 9.271107 2.809734 36 H 4.032199 5.491674 6.787321 11.024443 2.768889 37 H 3.215347 6.409063 7.848829 10.085304 3.494321 38 H 3.797858 2.055208 4.152950 9.740337 1.936726 39 H 5.212499 3.577063 4.908170 11.445802 2.724767 40 H 7.582953 5.776266 5.184045 15.051447 4.715226 41 H 7.523453 5.203282 5.605534 13.909303 4.717900 42 H 6.400239 3.226300 2.155050 13.071933 3.916518 43 H 3.358605 7.323507 8.675118 7.725185 5.770459 44 H 7.265474 2.101903 2.150913 12.360130 4.910854 45 H 4.092395 8.463849 10.135035 5.635983 7.100210 46 H 2.469265 5.932197 8.091640 5.651793 4.804742 47 H 5.842722 9.921759 11.777401 3.488639 8.902055 48 H 4.861379 7.893053 10.094022 3.487858 7.223533 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060327 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842071 4.493778 17 C 3.548181 3.661085 1.395485 3.583109 4.888552 18 C 3.670899 4.423697 5.880132 4.269739 2.216338 19 C 4.441379 4.372717 2.449588 4.855463 5.829071 20 C 4.722694 4.816541 2.436770 4.643049 6.144650 21 C 4.797882 2.528004 3.431145 6.003087 5.393369 22 C 3.914127 4.505159 6.161813 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162714 6.512454 24 C 4.939840 5.570893 7.019271 5.312005 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179950 26 C 6.159173 6.716601 8.316776 6.568962 4.720258 27 C 5.224669 5.822222 7.024049 5.364053 4.127368 28 C 7.354166 7.855858 9.421995 7.643058 5.971359 29 C 6.588018 7.103820 8.298218 6.631005 5.513019 30 C 7.537123 8.023628 9.412985 7.668823 6.301246 31 C 8.921036 9.361514 10.721544 8.980808 7.721405 32 H 1.095026 2.807069 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189104 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032331 35 H 2.160379 4.171547 3.510871 1.090479 2.737330 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750081 39 H 3.734348 3.917319 2.133454 3.576355 4.908109 40 H 5.159647 5.044413 3.426063 5.647461 6.479545 41 H 5.603599 5.735987 3.423553 5.339167 6.998869 42 H 4.941869 2.860904 3.751943 6.230065 5.527925 43 H 4.948928 5.362888 7.158450 5.825836 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037706 45 H 6.334180 6.887194 8.583440 6.863105 4.839225 46 H 4.579993 5.212759 6.172625 4.622258 3.727305 47 H 8.291488 8.764150 10.409937 8.611904 6.866475 48 H 7.059686 7.540736 8.549404 6.971567 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767488 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401576 4.185872 6.868527 4.128867 4.805678 22 C 6.651428 7.246890 1.368359 8.006978 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910268 7.745735 1.475051 9.257620 9.116913 25 C 4.533770 4.154341 7.383660 5.130472 4.786734 26 C 9.125240 9.106564 2.508086 10.486774 10.473625 27 C 8.098382 7.515910 2.484279 9.394695 8.888342 28 C 10.321112 10.100867 3.778926 11.674092 11.479334 29 C 9.421820 8.687398 3.763702 10.699798 10.047164 30 C 10.453327 9.913215 4.266679 11.770254 11.286012 31 C 11.807309 11.138914 5.704639 13.108804 12.500366 32 H 2.765817 3.845694 4.315068 3.985492 4.810486 33 H 4.123063 4.471048 3.658272 5.449168 5.722676 34 H 2.942120 4.210395 4.678872 4.230090 5.210260 35 H 4.552809 3.775089 4.070737 5.569213 4.934507 36 H 3.383033 2.957974 5.335180 4.158124 3.802926 37 H 4.575414 4.589122 4.290359 5.533029 5.540163 38 H 3.962985 2.852510 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655859 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334827 4.693999 7.093384 3.997000 5.205258 43 H 7.566886 8.281937 2.213608 8.913898 9.544529 44 H 5.408041 4.673710 8.124526 5.877129 5.189392 45 H 9.248789 9.498290 2.735456 10.613620 10.840180 46 H 7.329483 6.550643 2.673134 8.580916 7.912122 47 H 11.257257 11.134351 4.655281 12.619154 12.511490 48 H 9.760955 8.771224 4.633783 10.983289 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836474 0.000000 23 C 4.756786 8.825573 0.000000 24 C 7.932663 2.536754 9.768171 0.000000 25 C 2.091380 7.701587 5.218111 8.161552 0.000000 26 C 9.016684 3.022851 11.071966 1.401331 9.327156 27 C 8.097742 3.766677 9.713782 1.400830 7.978429 28 C 10.092648 4.404630 12.174689 2.421930 10.200889 29 C 9.278295 4.948051 10.948605 2.421955 8.979523 30 C 10.209971 5.203197 12.118231 2.791769 10.042143 31 C 11.472150 6.616983 13.395277 4.229745 11.160871 32 H 4.769910 4.230656 4.837880 5.697189 5.924882 33 H 3.245937 3.816545 6.102169 4.690361 3.888579 34 H 2.642890 4.443045 5.188468 5.969780 4.134629 35 H 6.321157 4.869409 5.695642 4.862483 6.510623 36 H 5.984883 5.798555 4.303493 6.374877 6.461486 37 H 6.875294 4.678239 5.931023 5.331020 7.535736 38 H 3.771040 5.621910 5.057838 5.622009 3.251372 39 H 4.681273 7.217049 3.372359 7.354216 4.239330 40 H 4.580728 8.523527 2.163012 9.986188 5.828806 41 H 5.642702 9.388620 2.141469 9.781373 5.301370 42 H 1.081183 6.860306 4.882255 8.271664 3.152297 43 H 7.556101 1.079913 9.796088 2.941719 8.487507 44 H 3.135697 8.551167 5.751586 8.773861 1.080495 45 H 9.161729 2.727306 11.317065 2.161939 9.694143 46 H 7.452112 4.030744 8.802832 2.146602 7.216423 47 H 10.967317 5.068589 13.169406 3.406316 11.137855 48 H 9.607208 5.890280 11.100383 3.406658 9.083317 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152139 8.075714 7.531146 8.391602 33 H 5.791002 4.968524 6.890037 6.212717 7.070284 34 H 7.000884 6.436884 8.233031 7.758060 8.565595 35 H 6.182778 4.661276 7.123076 5.844553 6.977062 36 H 7.650666 6.348501 8.708100 7.583907 8.677952 37 H 6.461620 5.534650 7.555169 6.775338 7.690772 38 H 6.961059 5.265407 7.823500 6.355144 7.558988 39 H 8.745031 6.945280 9.631404 8.024836 9.310716 40 H 11.157123 10.229992 12.392812 11.561929 12.577259 41 H 11.162607 9.422453 12.094645 10.502262 11.793791 42 H 9.285914 8.598190 10.441543 9.833468 10.689235 43 H 2.916433 4.304148 4.247116 5.302379 5.277113 44 H 9.946158 8.446737 10.719054 9.338832 10.440352 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395819 3.329842 0.000000 34 H 9.944230 2.562701 1.782589 0.000000 35 H 8.225648 3.061660 4.268076 4.699100 0.000000 36 H 9.962455 2.502749 4.747443 4.522410 1.777525 37 H 9.003376 2.488263 4.908822 4.831631 1.774765 38 H 8.739340 4.038688 2.567067 3.506803 3.449902 39 H 10.467699 4.299869 4.513670 4.670841 3.444433 40 H 13.942301 4.520555 6.127527 4.696459 6.455536 41 H 12.944049 5.784576 6.577342 6.217749 5.485592 42 H 11.998137 4.678499 3.636796 2.534850 6.706998 43 H 6.619224 5.166829 4.631551 5.204889 5.932002 44 H 11.470932 6.865010 4.778154 5.186414 7.124646 45 H 4.587410 6.826085 5.996177 7.005301 6.638244 46 H 4.600929 5.591830 4.464440 5.936726 3.820828 47 H 2.674192 8.951255 7.785082 9.073343 8.137822 48 H 2.673171 8.067469 6.698082 8.297820 6.072982 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962858 4.800760 0.000000 39 H 3.093385 4.631360 2.391059 0.000000 40 H 4.977870 6.202298 5.988738 4.955757 0.000000 41 H 4.459622 6.229430 4.725965 2.502005 4.297544 42 H 6.205812 6.991657 4.582243 5.346686 4.211625 43 H 6.842894 5.655454 6.600196 8.272007 9.364271 44 H 7.148118 8.296824 3.768506 4.600384 6.604086 45 H 7.950576 6.661314 7.481501 9.248909 11.196146 46 H 5.532134 4.945140 4.343743 5.923235 9.467846 47 H 9.688489 8.460742 8.857922 10.691072 13.300758 48 H 7.839241 7.199046 6.447353 8.003394 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128406 0.000000 43 H 10.430953 7.511401 0.000000 44 H 5.504404 4.168697 9.340394 0.000000 45 H 11.600738 9.309164 2.267590 10.392448 0.000000 46 H 8.400483 8.019918 4.773710 7.653148 4.295278 47 H 13.147820 11.269425 4.703299 11.666500 2.461430 48 H 10.446676 10.252937 6.322226 9.328080 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552114423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000712 -0.000003242 -0.000002021 2 9 0.000000471 -0.000002420 -0.000000181 3 9 -0.000000306 0.000001309 0.000000530 4 8 -0.000000321 0.000001398 0.000000653 5 7 0.000000003 -0.000001258 0.000003056 6 7 0.000000119 -0.000000231 -0.000001511 7 7 -0.000000233 0.000000267 0.000003664 8 7 0.000000116 -0.000001241 0.000005240 9 7 -0.000000500 0.000002817 -0.000000919 10 6 -0.000000005 -0.000000043 0.000000271 11 6 0.000000149 -0.000000367 -0.000001536 12 6 0.000000242 -0.000001502 0.000001421 13 6 -0.000000136 0.000000399 0.000000242 14 6 -0.000000018 0.000001020 -0.000002768 15 6 0.000000346 -0.000001059 -0.000001664 16 6 0.000000180 -0.000000860 0.000000121 17 6 -0.000000392 0.000001888 0.000000618 18 6 0.000000245 -0.000001154 -0.000001690 19 6 0.000000078 -0.000000591 0.000000151 20 6 -0.000000447 0.000002264 0.000000676 21 6 -0.000000014 -0.000001840 0.000003951 22 6 0.000000676 -0.000002743 -0.000001809 23 6 -0.000000202 0.000000974 0.000000420 24 6 0.000000155 -0.000000314 -0.000001548 25 6 -0.000000474 0.000000037 0.000005354 26 6 0.000000393 -0.000001128 -0.000001904 27 6 -0.000000198 0.000001304 -0.000001026 28 6 0.000000140 -0.000000344 -0.000001684 29 6 -0.000000378 0.000002097 -0.000000835 30 6 -0.000000217 0.000001295 -0.000001205 31 6 -0.000000217 0.000002058 -0.000001150 32 1 0.000000398 -0.000001440 -0.000001952 33 1 0.000000185 -0.000001402 0.000001598 34 1 0.000000409 -0.000002583 0.000000993 35 1 -0.000000229 0.000002008 -0.000002398 36 1 -0.000000093 0.000001483 -0.000002715 37 1 0.000000125 0.000000670 -0.000004037 38 1 -0.000000406 0.000001573 0.000001873 39 1 -0.000000591 0.000002886 0.000000795 40 1 0.000000303 -0.000001588 -0.000000013 41 1 -0.000000723 0.000003483 0.000000909 42 1 0.000000394 -0.000003140 0.000003400 43 1 0.000000834 -0.000003713 -0.000002015 44 1 -0.000000560 0.000000995 0.000006178 45 1 0.000000594 -0.000002368 -0.000002337 46 1 -0.000000321 0.000001928 -0.000000699 47 1 0.000000321 -0.000000954 -0.000002060 48 1 -0.000000608 0.000003372 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001692 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 0.000000072 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 DE= 2.41D-11 DEPred=-2.29D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00056 0.00276 0.00401 0.00466 0.00615 Eigenvalues --- 0.00959 0.00969 0.01288 0.01510 0.01518 Eigenvalues --- 0.01647 0.01856 0.01967 0.02094 0.02115 Eigenvalues --- 0.02148 0.02156 0.02187 0.02194 0.02200 Eigenvalues --- 0.02204 0.02215 0.02220 0.02239 0.02271 Eigenvalues --- 0.02276 0.02285 0.02308 0.02343 0.02501 Eigenvalues --- 0.02515 0.02803 0.02862 0.03039 0.04098 Eigenvalues --- 0.04887 0.05188 0.05379 0.05638 0.05709 Eigenvalues --- 0.05758 0.05857 0.06679 0.06965 0.07142 Eigenvalues --- 0.07899 0.08470 0.08882 0.09271 0.12303 Eigenvalues --- 0.14221 0.14975 0.15357 0.15967 0.15999 Eigenvalues --- 0.16001 0.16002 0.16008 0.16010 0.16022 Eigenvalues --- 0.16044 0.16050 0.16114 0.16294 0.17317 Eigenvalues --- 0.17889 0.20176 0.20555 0.21240 0.22081 Eigenvalues --- 0.22474 0.22773 0.23091 0.23767 0.24100 Eigenvalues --- 0.24267 0.24635 0.24928 0.25005 0.25225 Eigenvalues --- 0.25559 0.25970 0.26578 0.27037 0.27982 Eigenvalues --- 0.28517 0.29430 0.30347 0.31333 0.31762 Eigenvalues --- 0.32631 0.33870 0.34117 0.34296 0.34566 Eigenvalues --- 0.34577 0.34682 0.35016 0.35102 0.35292 Eigenvalues --- 0.35468 0.35486 0.35546 0.35622 0.35688 Eigenvalues --- 0.35719 0.35869 0.35948 0.36296 0.36658 Eigenvalues --- 0.37368 0.40279 0.41274 0.42350 0.42691 Eigenvalues --- 0.43016 0.43522 0.44464 0.46025 0.46202 Eigenvalues --- 0.46557 0.46843 0.47363 0.47567 0.47666 Eigenvalues --- 0.48159 0.49582 0.50220 0.51103 0.52412 Eigenvalues --- 0.52936 0.53325 0.55335 0.56571 0.60678 Eigenvalues --- 0.63654 0.66172 1.30249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.11390406D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48504 0.51496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 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D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.401032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551665 2.612935 2 9 0 -3.555101 -0.922808 1.741024 3 9 0 -6.939260 -0.986327 -1.489685 4 8 0 -0.783662 0.305890 -1.222786 5 7 0 -2.202655 2.004549 0.783893 6 7 0 1.568931 -1.037426 0.238782 7 7 0 -1.993802 2.742331 -0.326042 8 7 0 -3.828338 3.466532 0.764711 9 7 0 8.696012 0.782078 -1.730435 10 6 0 -1.506523 -0.179912 -0.117326 11 6 0 -0.867714 -1.538441 0.290338 12 6 0 -1.386790 0.833837 1.046042 13 6 0 -2.976340 -0.397637 -0.489752 14 6 0 -0.783185 -2.491327 -0.904682 15 6 0 0.498402 -1.350277 0.899349 16 6 0 -3.934560 -0.763539 0.453687 17 6 0 -3.420675 -0.238467 -1.802995 18 6 0 2.668655 -0.933057 1.066939 19 6 0 -5.270124 -0.967429 0.153968 20 6 0 -4.752583 -0.434090 -2.157528 21 6 0 -3.305238 2.438815 1.412655 22 6 0 2.415548 -1.174334 2.389863 23 6 0 -5.652262 -0.795290 -1.167866 24 6 0 3.973393 -0.574191 0.479871 25 6 0 -2.992452 3.607958 -0.292965 26 6 0 5.157643 -0.666646 1.223331 27 6 0 4.033521 -0.131410 -0.847779 28 6 0 6.374787 -0.316676 0.660811 29 6 0 5.246255 0.219566 -1.421613 30 6 0 6.420267 0.128637 -0.665911 31 6 0 7.680866 0.490584 -1.255538 32 1 0 -1.519943 -1.970056 1.056751 33 1 0 -0.342295 1.143726 1.130156 34 1 0 -1.717406 0.407336 1.992956 35 1 0 -0.124241 -2.073191 -1.666325 36 1 0 -1.773022 -2.650717 -1.338329 37 1 0 -0.383655 -3.455798 -0.584246 38 1 0 -1.025749 1.241038 -1.342343 39 1 0 -2.695440 0.037636 -2.559354 40 1 0 -5.980282 -1.247147 0.921835 41 1 0 -5.094472 -0.311537 -3.178026 42 1 0 -3.673157 1.985844 2.322826 43 1 0 3.094750 -1.143900 3.228893 44 1 0 -3.114140 4.364725 -1.054519 45 1 0 5.135025 -1.025808 2.246402 46 1 0 3.116504 -0.064175 -1.421056 47 1 0 7.289136 -0.391407 1.238443 48 1 0 5.289836 0.564421 -2.448586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444219 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531812 4.239663 6.295431 0.000000 5 N 4.975181 3.363723 6.045654 2.987598 0.000000 6 N 2.561260 5.340934 8.682138 3.078209 4.876025 7 N 5.885886 4.488170 6.301946 2.864408 1.349036 8 N 7.044488 4.504903 5.881165 4.817661 2.186460 9 N 9.345424 12.847079 15.736802 9.505192 11.251543 10 C 3.802655 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351141 2.387083 3.818173 12 C 3.569621 2.875826 6.369681 2.406256 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953376 4.140475 6.364316 2.815247 5.007903 15 C 1.744671 4.161975 7.820407 2.981616 4.308584 16 C 5.224510 1.351514 3.585325 3.725909 3.281896 17 C 6.219247 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260162 9.942393 4.323924 5.695551 19 C 6.535727 2.337101 2.342641 4.862626 4.317270 20 C 7.373147 4.107494 2.352134 4.144110 4.593588 21 C 5.819578 3.386852 5.775924 4.225313 1.341499 22 C 1.715363 6.011066 10.129101 5.047499 5.832002 23 C 7.479770 3.588312 1.340308 4.991882 4.852654 24 C 3.981171 7.641352 11.096621 5.128660 6.699694 25 C 7.008950 4.998152 6.173888 4.080070 2.086701 26 C 4.698799 8.731869 12.401521 6.498340 7.842345 27 C 4.972762 8.057010 11.024739 4.851507 6.790771 28 C 6.074041 10.006844 13.503219 7.428251 8.886830 29 C 6.290231 9.421844 12.245227 6.033811 7.970990 30 C 6.756129 10.315369 13.431258 7.227594 8.942917 31 C 8.189864 11.714265 14.696400 8.466605 10.204673 32 H 2.789597 2.388896 6.068036 3.304289 4.042033 33 H 3.266881 3.868572 7.410847 2.536358 2.078907 34 H 3.216430 2.282515 6.429529 3.350099 2.061162 35 H 4.400100 4.970332 6.903402 2.508304 5.191468 36 H 4.818932 3.955235 5.429835 3.119889 5.134190 37 H 3.892183 4.677712 7.063573 3.836409 5.915738 38 H 5.159660 4.537290 6.320798 0.973346 2.547339 39 H 6.418624 4.489401 4.494742 2.348036 3.910101 40 H 6.953082 2.580265 2.608275 5.832339 4.986283 41 H 8.325531 5.190410 2.590189 4.773601 5.424358 42 H 5.676763 2.968618 5.834079 4.872657 2.128624 43 H 2.451553 6.817856 11.089236 6.079590 6.629726 44 H 7.964965 5.997292 6.592016 4.683330 3.127457 45 H 4.424565 8.705419 12.639156 6.988529 8.072394 46 H 4.904317 7.432786 10.098191 3.922697 6.118405 47 H 6.775134 10.868875 14.499789 8.468408 9.800067 48 H 7.116332 9.899373 12.364267 6.201355 8.286152 6 7 8 9 10 6 N 0.000000 7 N 5.224812 0.000000 8 N 7.049309 2.253827 0.000000 9 N 7.614703 10.958422 13.049575 0.000000 10 C 3.212563 2.969934 4.411958 10.373970 0.000000 11 C 2.488154 4.469118 5.834388 10.046551 1.555593 12 C 3.590206 2.427639 3.601582 10.458221 1.547724 13 C 4.647535 3.294174 4.151070 11.797238 1.531818 14 C 2.992288 5.402925 6.896080 10.062416 2.546721 15 C 1.296247 4.945918 6.476145 8.869245 2.534385 16 C 5.514491 4.082358 4.242820 12.910874 2.561648 17 C 5.450079 3.619740 4.526182 12.159806 2.551252 18 C 1.380626 6.098145 7.852302 6.862654 4.404750 19 C 6.839939 4.972627 4.702315 14.200870 3.854669 20 C 6.787331 4.588558 4.960701 13.510225 3.842386 21 C 6.100800 2.198877 1.322750 12.516142 3.526181 22 C 2.315741 6.492979 7.947634 7.761999 4.759992 23 C 7.360905 5.158272 5.022418 14.445676 4.320819 24 C 2.460518 6.874317 8.790654 5.387768 5.526444 25 C 6.532118 1.322009 1.355502 12.110826 4.072689 26 C 3.739742 8.072475 9.901584 4.831521 6.815085 27 C 2.841775 6.697703 8.795121 4.832428 5.588202 28 C 4.877893 8.964635 10.882427 3.509046 7.920811 29 C 4.226068 7.744871 9.882866 3.508934 6.889176 30 C 5.070861 8.817225 10.873000 2.595999 7.951738 31 C 6.474840 9.976648 12.058169 1.158023 9.281875 32 H 3.328665 4.933888 5.913583 10.941132 2.140853 33 H 3.033934 2.720943 4.204935 9.487084 2.159551 34 H 3.995557 3.302476 3.914499 11.065412 2.200596 35 H 2.751195 5.336747 7.093575 9.271113 2.809734 36 H 4.032200 5.491669 6.787329 11.024450 2.768889 37 H 3.215351 6.409060 7.848833 10.085320 3.494321 38 H 3.797857 2.055206 4.152952 9.740323 1.936726 39 H 5.212503 3.577060 4.908177 11.445806 2.724766 40 H 7.582951 5.776259 5.184045 15.051441 4.715227 41 H 7.523458 5.203276 5.605540 13.909312 4.717900 42 H 6.400226 3.226300 2.155050 13.071890 3.916522 43 H 3.358605 7.323505 8.675104 7.725184 5.770457 44 H 7.265467 2.101903 2.150913 12.360093 4.910854 45 H 4.092396 8.463836 10.135009 5.635983 7.100205 46 H 2.469264 5.932180 8.091620 5.651793 4.804736 47 H 5.842723 9.921737 11.777366 3.488639 8.902048 48 H 4.861378 7.893026 10.093990 3.487858 7.223524 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060333 0.000000 15 C 1.507505 2.888913 3.861471 2.489777 0.000000 16 C 3.167444 3.064903 1.393609 3.842081 4.493776 17 C 3.548181 3.661085 1.395485 3.583113 4.888553 18 C 3.670899 4.423684 5.880130 4.269741 2.216338 19 C 4.441381 4.372716 2.449588 4.855474 5.829070 20 C 4.722695 4.816541 2.436769 4.643056 6.144651 21 C 4.797884 2.528004 3.431150 6.003092 5.393365 22 C 3.914127 4.505151 6.161810 4.777070 2.434757 23 C 5.056732 5.074417 2.789001 5.162724 6.512454 24 C 4.939840 5.570875 7.019269 5.312008 3.585224 25 C 5.598230 3.473735 4.010458 6.515853 6.179949 26 C 6.159174 6.716583 8.316772 6.568968 4.720259 27 C 5.224668 5.822202 7.024046 5.364057 4.127368 28 C 7.354167 7.855836 9.421991 7.643065 5.971359 29 C 6.588017 7.103797 8.298215 6.631010 5.513019 30 C 7.537123 8.023604 9.412981 7.668829 6.301246 31 C 8.921036 9.361488 10.721539 8.980815 7.721405 32 H 1.095026 2.807073 2.642965 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189101 2.641987 34 H 2.721568 1.089888 2.897711 4.203727 3.032323 35 H 2.160379 4.171544 3.510879 1.090479 2.737329 36 H 2.170091 4.239872 2.691547 1.092352 3.443503 37 H 2.162283 4.697349 4.010398 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765759 3.750084 39 H 3.734347 3.917319 2.133453 3.576355 4.908111 40 H 5.159650 5.044412 3.426063 5.647474 6.479543 41 H 5.603599 5.735986 3.423553 5.339173 6.998872 42 H 4.941873 2.860904 3.751950 6.230073 5.527920 43 H 4.948928 5.362880 7.158447 5.825837 3.494337 44 H 6.457742 4.456822 4.797712 7.243014 7.037706 45 H 6.334181 6.887177 8.583436 6.863111 4.839226 46 H 4.579992 5.212739 6.172623 4.622260 3.727304 47 H 8.291489 8.764127 10.409933 8.611911 6.866475 48 H 7.059685 7.540712 8.549401 6.971572 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767489 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401579 4.185878 6.868511 4.128870 4.805684 22 C 6.651421 7.246890 1.368359 8.006972 8.521082 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910263 7.745737 1.475051 9.257616 9.116916 25 C 4.533767 4.154341 7.383650 5.130468 4.786732 26 C 9.125234 9.106565 2.508086 10.486769 10.473628 27 C 8.098378 7.515913 2.484279 9.394692 8.888346 28 C 10.321105 10.100868 3.778926 11.674087 11.479337 29 C 9.421815 8.687400 3.763702 10.699796 10.047168 30 C 10.453320 9.913217 4.266679 11.770250 11.286016 31 C 11.807302 11.138915 5.704639 13.108800 12.500370 32 H 2.765817 3.845690 4.315069 3.985491 4.810483 33 H 4.123062 4.471047 3.658256 5.449167 5.722676 34 H 2.942119 4.210395 4.678856 4.230089 5.210260 35 H 4.552820 3.775099 4.070737 5.569227 4.934520 36 H 3.383047 2.957976 5.335181 4.158140 3.802934 37 H 4.575422 4.589124 4.290364 5.533039 5.540169 38 H 3.962983 2.852509 4.917311 5.013082 4.166518 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334835 4.694008 7.093364 3.997008 5.205268 43 H 7.566877 8.281937 2.213608 8.913889 9.544527 44 H 5.408037 4.673709 8.124517 5.877123 5.189388 45 H 9.248783 9.498291 2.735456 10.613615 10.840181 46 H 7.329480 6.550646 2.673134 8.580915 7.912127 47 H 11.257250 11.134352 4.655282 12.619148 12.511492 48 H 9.760950 8.771227 4.633783 10.983288 10.096134 21 22 23 24 25 21 C 0.000000 22 C 6.836460 0.000000 23 C 4.756790 8.825570 0.000000 24 C 7.932639 2.536754 9.768171 0.000000 25 C 2.091380 7.701581 5.218107 8.161535 0.000000 26 C 9.016657 3.022851 11.071966 1.401331 9.327135 27 C 8.097717 3.766677 9.713784 1.400830 7.978408 28 C 10.092616 4.404630 12.174689 2.421930 10.200863 29 C 9.278264 4.948051 10.948607 2.421955 8.979495 30 C 10.209937 5.203197 12.118232 2.791769 10.042113 31 C 11.472111 6.616983 13.395278 4.229745 11.160837 32 H 4.769915 4.230656 4.837878 5.697189 5.924884 33 H 3.245935 3.816538 6.102168 4.690338 3.888579 34 H 2.642890 4.443032 5.188468 5.969759 4.134629 35 H 6.321160 4.869408 5.695657 4.862485 6.510623 36 H 5.984892 5.798556 4.303507 6.374880 6.461486 37 H 6.875299 4.678241 5.931032 5.331029 7.535736 38 H 3.771042 5.621914 5.057836 5.622005 3.251372 39 H 4.681279 7.217051 3.372359 7.354220 4.239332 40 H 4.580729 8.523519 2.163012 9.986182 5.828800 41 H 5.642707 9.388622 2.141469 9.781379 5.301368 42 H 1.081183 6.860288 4.882264 8.271638 3.152297 43 H 7.556085 1.079913 9.796083 2.941718 8.487501 44 H 3.135697 8.551163 5.751580 8.773845 1.080494 45 H 9.161703 2.727305 11.317064 2.161939 9.694125 46 H 7.452091 4.030744 8.802835 2.146602 7.216405 47 H 10.967282 5.068589 13.169405 3.406317 11.137827 48 H 9.607177 5.890280 11.100386 3.406658 9.083288 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152139 8.075716 7.531146 8.391603 33 H 5.790980 4.968498 6.890010 6.212687 7.070255 34 H 7.000862 6.436862 8.233006 7.758035 8.565569 35 H 6.182781 4.661279 7.123080 5.844557 6.977067 36 H 7.650670 6.348503 8.708105 7.583911 8.677957 37 H 6.461631 5.534659 7.555182 6.775349 7.690786 38 H 6.961054 5.265399 7.823492 6.355133 7.558978 39 H 8.745035 6.945285 9.631408 8.024840 9.310720 40 H 11.157116 10.229988 12.392805 11.561925 12.577254 41 H 11.162612 9.422460 12.094651 10.502270 11.793798 42 H 9.285883 8.598162 10.441507 9.833436 10.689199 43 H 2.916433 4.304148 4.247115 5.302379 5.277112 44 H 9.946139 8.446717 10.719030 9.338806 10.440324 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395787 3.329847 0.000000 34 H 9.944202 2.562706 1.782589 0.000000 35 H 8.225654 3.061660 4.268069 4.699098 0.000000 36 H 9.962460 2.502750 4.747441 4.522415 1.777525 37 H 9.003391 2.488263 4.908819 4.831632 1.774765 38 H 8.739328 4.038688 2.567067 3.506803 3.449898 39 H 10.467703 4.299865 4.513670 4.670841 3.444438 40 H 13.942295 4.520555 6.127526 4.696458 6.455550 41 H 12.944057 5.784572 6.577341 6.217749 5.485605 42 H 11.998097 4.678506 3.636794 2.534850 6.707004 43 H 6.619224 5.166829 4.631545 5.204875 5.932002 44 H 11.470899 6.865010 4.778155 5.186414 7.124645 45 H 4.587410 6.826088 5.996158 7.005280 6.638247 46 H 4.600929 5.591829 4.464415 5.936707 3.820829 47 H 2.674192 8.951257 7.785056 9.073317 8.137827 48 H 2.673170 8.067468 6.698051 8.297796 6.072986 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962851 4.800757 0.000000 39 H 3.093379 4.631359 2.391059 0.000000 40 H 4.977889 6.202310 5.988736 4.955757 0.000000 41 H 4.459627 6.229436 4.725964 2.502005 4.297544 42 H 6.205825 6.991664 4.582245 5.346694 4.211631 43 H 6.842896 5.655457 6.600200 8.272009 9.364260 44 H 7.148116 8.296823 3.768506 4.600384 6.604078 45 H 7.950581 6.661324 7.481498 9.248913 11.196138 46 H 5.532134 4.945146 4.343735 5.923241 9.467844 47 H 9.688495 8.460756 8.857914 10.691076 13.300751 48 H 7.839244 7.199057 6.447340 8.003399 11.901977 41 42 43 44 45 41 H 0.000000 42 H 6.128415 0.000000 43 H 10.430954 7.511379 0.000000 44 H 5.504400 4.168697 9.340390 0.000000 45 H 11.600742 9.309133 2.267589 10.392432 0.000000 46 H 8.400491 8.019896 4.773710 7.653132 4.295278 47 H 13.147826 11.269387 4.703298 11.666474 2.461430 48 H 10.446685 10.252905 6.322226 9.328051 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558250387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3460 2660. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000725 -0.000003136 -0.000001958 2 9 0.000000520 -0.000002410 -0.000000210 3 9 -0.000000272 0.000001257 0.000000493 4 8 -0.000000265 0.000001425 0.000000616 5 7 -0.000000077 -0.000001067 0.000003139 6 7 0.000000111 -0.000000187 -0.000001489 7 7 -0.000000307 0.000000169 0.000004127 8 7 -0.000000203 -0.000001280 0.000005300 9 7 -0.000000521 0.000002684 -0.000000933 10 6 -0.000000046 0.000000078 0.000000230 11 6 0.000000257 -0.000000465 -0.000001587 12 6 0.000000125 -0.000001332 0.000001443 13 6 -0.000000036 0.000000276 0.000000384 14 6 -0.000000025 0.000001045 -0.000002728 15 6 0.000000287 -0.000001095 -0.000001677 16 6 0.000000138 -0.000000892 0.000000077 17 6 -0.000000418 0.000001935 0.000000569 18 6 0.000000440 -0.000001088 -0.000001597 19 6 0.000000062 -0.000000604 0.000000050 20 6 -0.000000526 0.000002231 0.000000666 21 6 0.000000327 -0.000002084 0.000003742 22 6 0.000000600 -0.000002753 -0.000001979 23 6 -0.000000157 0.000000990 0.000000566 24 6 0.000000163 -0.000000327 -0.000001484 25 6 -0.000000241 0.000000142 0.000005092 26 6 0.000000245 -0.000001107 -0.000001962 27 6 -0.000000156 0.000001329 -0.000000937 28 6 0.000000147 -0.000000373 -0.000001771 29 6 -0.000000380 0.000002119 -0.000000878 30 6 -0.000000192 0.000001249 -0.000001218 31 6 -0.000000249 0.000002186 -0.000001108 32 1 0.000000371 -0.000001443 -0.000001907 33 1 0.000000182 -0.000001458 0.000001594 34 1 0.000000428 -0.000002587 0.000001008 35 1 -0.000000243 0.000001997 -0.000002400 36 1 -0.000000149 0.000001485 -0.000002747 37 1 0.000000111 0.000000647 -0.000004036 38 1 -0.000000407 0.000001529 0.000001862 39 1 -0.000000609 0.000002927 0.000000765 40 1 0.000000327 -0.000001607 -0.000000038 41 1 -0.000000704 0.000003484 0.000000903 42 1 0.000000379 -0.000003141 0.000003370 43 1 0.000000835 -0.000003765 -0.000002003 44 1 -0.000000607 0.000001073 0.000006158 45 1 0.000000612 -0.000002396 -0.000002308 46 1 -0.000000315 0.000001967 -0.000000713 47 1 0.000000326 -0.000001002 -0.000002043 48 1 -0.000000609 0.000003377 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006158 RMS 0.000001693 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 0.000000043 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= -1.41D-11 DEPred=-1.40D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00087 0.00266 0.00313 0.00468 0.00582 Eigenvalues --- 0.00941 0.00965 0.01337 0.01512 0.01517 Eigenvalues --- 0.01648 0.01857 0.01968 0.02093 0.02117 Eigenvalues --- 0.02148 0.02156 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02215 0.02220 0.02239 0.02269 Eigenvalues --- 0.02274 0.02285 0.02307 0.02341 0.02489 Eigenvalues --- 0.02511 0.02772 0.02844 0.03055 0.04102 Eigenvalues --- 0.04895 0.05203 0.05379 0.05638 0.05710 Eigenvalues --- 0.05757 0.05860 0.06730 0.07081 0.07179 Eigenvalues --- 0.07889 0.08456 0.08885 0.09293 0.12412 Eigenvalues --- 0.14303 0.14974 0.15388 0.15956 0.15998 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16020 Eigenvalues --- 0.16044 0.16051 0.16115 0.16288 0.17312 Eigenvalues --- 0.17755 0.20186 0.20538 0.21570 0.22088 Eigenvalues --- 0.22554 0.22763 0.23076 0.23749 0.24110 Eigenvalues --- 0.24256 0.24599 0.24921 0.25004 0.25260 Eigenvalues --- 0.25512 0.25970 0.26564 0.26982 0.27941 Eigenvalues --- 0.28563 0.29420 0.30352 0.31275 0.31798 Eigenvalues --- 0.32590 0.33906 0.34097 0.34310 0.34569 Eigenvalues --- 0.34578 0.34704 0.35024 0.35113 0.35277 Eigenvalues --- 0.35468 0.35486 0.35543 0.35616 0.35690 Eigenvalues --- 0.35727 0.35846 0.35946 0.36312 0.36586 Eigenvalues --- 0.37352 0.40239 0.41251 0.42319 0.42700 Eigenvalues --- 0.43159 0.43496 0.44477 0.46008 0.46245 Eigenvalues --- 0.46577 0.46908 0.47360 0.47568 0.47702 Eigenvalues --- 0.48164 0.49612 0.50226 0.51124 0.52419 Eigenvalues --- 0.52931 0.53330 0.55372 0.56563 0.60633 Eigenvalues --- 0.63661 0.66120 1.30217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.08415009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.70423659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 0.00000 0.00000 0.00000 2.00342 A46 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 -0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D5 -2.89926 -0.00000 0.00000 0.00000 0.00000 -2.89925 D6 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82039 D7 1.30180 0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02893 -0.00000 0.00000 -0.00001 -0.00001 3.02892 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 -0.00001 -0.00001 -1.02003 D11 1.05718 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0.00000 0.00000 0.00000 3.13962 D30 -0.92775 -0.00000 0.00000 -0.00001 -0.00001 -0.92776 D31 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22533 D32 -3.00829 0.00000 0.00000 -0.00001 -0.00001 -3.00830 D33 -2.99382 -0.00000 0.00000 -0.00001 -0.00001 -2.99383 D34 -0.84073 -0.00000 0.00000 -0.00001 -0.00001 -0.84074 D35 1.20882 -0.00000 0.00000 -0.00001 -0.00001 1.20881 D36 1.16619 -0.00000 0.00000 -0.00001 -0.00001 1.16618 D37 -2.96391 -0.00000 0.00000 -0.00001 -0.00001 -2.96391 D38 -0.91435 -0.00000 0.00000 -0.00001 -0.00001 -0.91436 D39 1.29074 0.00000 0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 -0.00000 0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 -0.00000 0.00000 -0.00000 -0.00000 -2.90089 D42 -2.94473 0.00000 0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 0.00000 0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 0.00000 0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 -0.00000 0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 -0.00000 0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 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0.00000 -0.00000 -0.00000 -2.25687 D66 0.88167 -0.00000 0.00000 -0.00000 -0.00000 0.88167 D67 -0.17294 -0.00000 0.00000 -0.00000 -0.00000 -0.17295 D68 2.96560 -0.00000 0.00000 -0.00000 -0.00000 2.96560 D69 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D70 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D73 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D75 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D77 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D82 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12656 -0.00000 0.00000 0.00000 0.00000 -3.12656 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95673 0.00000 0.00000 0.00003 0.00003 -2.95671 D90 0.18494 0.00000 0.00000 0.00002 0.00002 0.18497 D91 0.19310 0.00000 0.00000 0.00002 0.00002 0.19312 D92 -2.94841 -0.00000 0.00000 0.00002 0.00002 -2.94839 D93 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.104791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551643 2.612942 2 9 0 -3.555104 -0.922813 1.741022 3 9 0 -6.939251 -0.986348 -1.489699 4 8 0 -0.783660 0.305901 -1.222776 5 7 0 -2.202667 2.004555 0.783898 6 7 0 1.568933 -1.037417 0.238786 7 7 0 -1.993806 2.742343 -0.326033 8 7 0 -3.828366 3.466521 0.764697 9 7 0 8.696021 0.782045 -1.730448 10 6 0 -1.506524 -0.179904 -0.117320 11 6 0 -0.867711 -1.538431 0.290347 12 6 0 -1.386799 0.833845 1.046050 13 6 0 -2.976338 -0.397636 -0.489750 14 6 0 -0.783184 -2.491320 -0.904670 15 6 0 0.498405 -1.350263 0.899356 16 6 0 -3.934559 -0.763545 0.453685 17 6 0 -3.420670 -0.238465 -1.802995 18 6 0 2.668659 -0.933047 1.066941 19 6 0 -5.270121 -0.967441 0.153961 20 6 0 -4.752576 -0.434095 -2.157532 21 6 0 -3.305264 2.438807 1.412645 22 6 0 2.415554 -1.174317 2.389867 23 6 0 -5.652256 -0.795303 -1.167875 24 6 0 3.973398 -0.574188 0.479870 25 6 0 -2.992466 3.607959 -0.292967 26 6 0 5.157651 -0.666673 1.223320 27 6 0 4.033523 -0.131386 -0.847774 28 6 0 6.374796 -0.316711 0.660797 29 6 0 5.246257 0.219581 -1.421611 30 6 0 6.420273 0.128623 -0.665918 31 6 0 7.680873 0.490561 -1.255548 32 1 0 -1.519938 -1.970044 1.056763 33 1 0 -0.342306 1.143738 1.130169 34 1 0 -1.717419 0.407343 1.992962 35 1 0 -0.124242 -2.073186 -1.666315 36 1 0 -1.773021 -2.650711 -1.338315 37 1 0 -0.383652 -3.455790 -0.584232 38 1 0 -1.025747 1.241049 -1.342332 39 1 0 -2.695434 0.037644 -2.559352 40 1 0 -5.980280 -1.247166 0.921824 41 1 0 -5.094462 -0.311542 -3.178031 42 1 0 -3.673191 1.985830 2.322809 43 1 0 3.094757 -1.143880 3.228895 44 1 0 -3.114150 4.364727 -1.054520 45 1 0 5.135035 -1.025853 2.246384 46 1 0 3.116502 -0.064129 -1.421043 47 1 0 7.289148 -0.391465 1.238421 48 1 0 5.289836 0.564453 -2.448579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739891 4.679108 0.000000 4 O 4.531807 4.239662 6.295432 0.000000 5 N 4.975180 3.363726 6.045657 2.987599 0.000000 6 N 2.561260 5.340937 8.682136 3.078208 4.876034 7 N 5.885881 4.488176 6.301959 2.864410 1.349036 8 N 7.044491 4.504901 5.881152 4.817655 2.186460 9 N 9.345423 12.847089 15.736801 9.505198 11.251572 10 C 3.802654 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115369 6.351139 2.387083 3.818173 12 C 3.569620 2.875827 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953377 4.140464 6.364305 2.815251 5.007903 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224514 1.351514 3.585325 3.725909 3.281900 17 C 6.219249 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260169 9.942393 4.323922 5.695563 19 C 6.535731 2.337101 2.342641 4.862627 4.317274 20 C 7.373149 4.107494 2.352134 4.144111 4.593589 21 C 5.819583 3.386848 5.775911 4.225307 1.341499 22 C 1.715363 6.011074 10.129104 5.047495 5.832009 23 C 7.479773 3.588312 1.340308 4.991883 4.852657 24 C 3.981170 7.641360 11.096620 5.128660 6.699711 25 C 7.008948 4.998156 6.173891 4.080068 2.086701 26 C 4.698798 8.731880 12.401521 6.498343 7.842375 27 C 4.972761 8.057014 11.024736 4.851505 6.790778 28 C 6.074040 10.006855 13.503218 7.428256 8.886861 29 C 6.290231 9.421850 12.245224 6.033812 7.971002 30 C 6.756128 10.315378 13.431257 7.227597 8.942940 31 C 8.189864 11.714275 14.696399 8.466611 10.204700 32 H 2.789596 2.388892 6.068038 3.304290 4.042031 33 H 3.266876 3.868571 7.410848 2.536358 2.078907 34 H 3.216435 2.282515 6.429528 3.350099 2.061162 35 H 4.400101 4.970324 6.903388 2.508309 5.191471 36 H 4.818933 3.955220 5.429821 3.119895 5.134188 37 H 3.892186 4.677701 7.063561 3.836413 5.915738 38 H 5.159653 4.537292 6.320803 0.973346 2.547339 39 H 6.418624 4.489401 4.494742 2.348037 3.910099 40 H 6.953088 2.580265 2.608275 5.832339 4.986288 41 H 8.325533 5.190410 2.590189 4.773602 5.424359 42 H 5.676772 2.968606 5.834056 4.872651 2.128624 43 H 2.451553 6.817865 11.089241 6.079586 6.629733 44 H 7.964962 5.997297 6.592024 4.683328 3.127458 45 H 4.424564 8.705431 12.639157 6.988533 8.072430 46 H 4.904316 7.432787 10.098187 3.922690 6.118397 47 H 6.775133 10.868889 14.499789 8.468414 9.800106 48 H 7.116331 9.899377 12.364263 6.201354 8.286157 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049317 2.253827 0.000000 9 N 7.614703 10.958446 13.049614 0.000000 10 C 3.212566 2.969937 4.411952 10.373979 0.000000 11 C 2.488154 4.469120 5.834383 10.046551 1.555593 12 C 3.590216 2.427638 3.601581 10.458245 1.547724 13 C 4.647535 3.294182 4.151059 11.797243 1.531818 14 C 2.992287 5.402930 6.896071 10.062413 2.546721 15 C 1.296247 4.945918 6.476147 8.869245 2.534385 16 C 5.514492 4.082368 4.242813 12.910881 2.561648 17 C 5.450077 3.619748 4.526166 12.159807 2.551252 18 C 1.380626 6.098150 7.852316 6.862654 4.404753 19 C 6.839939 4.972639 4.702306 14.200874 3.854669 20 C 6.787328 4.588568 4.960685 13.510224 3.842387 21 C 6.100810 2.198877 1.322750 12.516179 3.526175 22 C 2.315741 6.492979 7.947646 7.761998 4.759993 23 C 7.360903 5.158284 5.022405 14.445676 4.320819 24 C 2.460518 6.874327 8.790675 5.387768 5.526449 25 C 6.532123 1.322008 1.355502 12.110857 4.072687 26 C 3.739740 8.072497 9.901622 4.831521 6.815093 27 C 2.841778 6.697703 8.795129 4.832428 5.588205 28 C 4.877891 8.964660 10.882470 3.509046 7.920820 29 C 4.226070 7.744877 9.882881 3.508934 6.889181 30 C 5.070861 8.817243 10.873031 2.596000 7.951745 31 C 6.474840 9.976669 12.058205 1.158023 9.281883 32 H 3.328665 4.933889 5.913576 10.941132 2.140853 33 H 3.033947 2.720940 4.204938 9.487112 2.159551 34 H 3.995569 3.302476 3.914499 11.065438 2.200596 35 H 2.751194 5.336754 7.093568 9.271110 2.809734 36 H 4.032199 5.491675 6.787314 11.024447 2.768888 37 H 3.215350 6.409064 7.848825 10.085312 3.494321 38 H 3.797856 2.055209 4.152947 9.740333 1.936727 39 H 5.212501 3.577064 4.908160 11.445805 2.724767 40 H 7.582952 5.776270 5.184039 15.051447 4.715226 41 H 7.523455 5.203285 5.605521 13.909308 4.717900 42 H 6.400238 3.226300 2.155050 13.071932 3.916514 43 H 3.358605 7.323504 8.675120 7.725182 5.770458 44 H 7.265471 2.101903 2.150913 12.360122 4.910853 45 H 4.092391 8.463864 10.135057 5.635984 7.100214 46 H 2.469270 5.932165 8.091609 5.651793 4.804734 47 H 5.842720 9.921769 11.777419 3.488639 8.902058 48 H 4.861381 7.893025 10.093995 3.487858 7.223527 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060327 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842070 4.493777 17 C 3.548182 3.661084 1.395485 3.583111 4.888553 18 C 3.670899 4.423696 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855462 5.829071 20 C 4.722695 4.816541 2.436770 4.643050 6.144651 21 C 4.797879 2.528004 3.431138 6.003082 5.393368 22 C 3.914127 4.505158 6.161813 4.777070 2.434757 23 C 5.056730 5.074417 2.789001 5.162714 6.512454 24 C 4.939840 5.570891 7.019271 5.312006 3.585224 25 C 5.598228 3.473735 4.010457 6.515851 6.179949 26 C 6.159171 6.716607 8.316777 6.568957 4.720257 27 C 5.224671 5.822210 7.024046 5.364064 4.127370 28 C 7.354165 7.855861 9.421997 7.643055 5.971357 29 C 6.588020 7.103809 8.298216 6.631015 5.513020 30 C 7.537123 8.023624 9.412985 7.668826 6.301246 31 C 8.921037 9.361511 10.721544 8.980812 7.721405 32 H 1.095026 2.807069 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189104 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032330 35 H 2.160379 4.171547 3.510873 1.090479 2.737330 36 H 2.170091 4.239870 2.691539 1.092352 3.443504 37 H 2.162283 4.697350 4.010394 1.092020 2.722554 38 H 3.227403 2.449601 2.686446 3.765763 3.750081 39 H 3.734350 3.917318 2.133454 3.576358 4.908111 40 H 5.159647 5.044413 3.426063 5.647461 6.479544 41 H 5.603600 5.735986 3.423553 5.339169 6.998871 42 H 4.941865 2.860904 3.751933 6.230059 5.527925 43 H 4.948928 5.362887 7.158450 5.825837 3.494337 44 H 6.457742 4.456822 4.797714 7.243014 7.037705 45 H 6.334176 6.887206 8.583442 6.863093 4.839222 46 H 4.579998 5.212738 6.172620 4.622277 3.727308 47 H 8.291485 8.764158 10.409939 8.611897 6.866473 48 H 7.059690 7.540720 8.549401 6.971583 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401570 4.185863 6.868527 4.128859 4.805668 22 C 6.651426 7.246891 1.368359 8.006977 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745736 1.475051 9.257619 9.116915 25 C 4.533770 4.154337 7.383658 5.130472 4.786731 26 C 9.125240 9.106566 2.508085 10.486774 10.473627 27 C 8.098379 7.515910 2.484279 9.394693 8.888342 28 C 10.321112 10.100869 3.778925 11.674092 11.479336 29 C 9.421818 8.687398 3.763702 10.699797 10.047165 30 C 10.453326 9.913216 4.266679 11.770254 11.286014 31 C 11.807308 11.138916 5.704639 13.108804 12.500369 32 H 2.765816 3.845694 4.315068 3.985491 4.810487 33 H 4.123063 4.471047 3.658270 5.449168 5.722676 34 H 2.942119 4.210395 4.678871 4.230089 5.210259 35 H 4.552810 3.775093 4.070737 5.569215 4.934510 36 H 3.383032 2.957974 5.335180 4.158124 3.802927 37 H 4.575412 4.589122 4.290362 5.533027 5.540163 38 H 3.962986 2.852513 4.917309 5.013086 4.166523 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334817 4.693987 7.093385 3.996987 5.205244 43 H 7.566884 8.281938 2.213608 8.913896 9.544529 44 H 5.408043 4.673708 8.124523 5.877130 5.189390 45 H 9.248790 9.498292 2.735455 10.613620 10.840181 46 H 7.329479 6.550642 2.673134 8.580913 7.912123 47 H 11.257258 11.134354 4.655281 12.619154 12.511492 48 H 9.760951 8.771224 4.633783 10.983287 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756776 8.825573 0.000000 24 C 7.932662 2.536754 9.768171 0.000000 25 C 2.091380 7.701586 5.218109 8.161549 0.000000 26 C 9.016695 3.022851 11.071967 1.401331 9.327165 27 C 8.097727 3.766675 9.713782 1.400830 7.978410 28 C 10.092657 4.404630 12.174690 2.421930 10.200896 29 C 9.278280 4.948049 10.948605 2.421955 8.979503 30 C 10.209968 5.203196 12.118232 2.791768 10.042137 31 C 11.472146 6.616982 13.395278 4.229745 11.160864 32 H 4.769907 4.230656 4.837880 5.697189 5.924882 33 H 3.245939 3.816544 6.102168 4.690358 3.888579 34 H 2.642890 4.443045 5.188467 5.969778 4.134629 35 H 6.321154 4.869408 5.695645 4.862484 6.510622 36 H 5.984877 5.798556 4.303493 6.374879 6.461482 37 H 6.875290 4.678241 5.931022 5.331025 7.535734 38 H 3.771037 5.621909 5.057840 5.622006 3.251370 39 H 4.681264 7.217050 3.372359 7.354218 4.239325 40 H 4.580721 8.523525 2.163012 9.986186 5.828806 41 H 5.642691 9.388621 2.141469 9.781375 5.301365 42 H 1.081183 6.860309 4.882240 8.271665 3.152297 43 H 7.556103 1.079913 9.796087 2.941718 8.487506 44 H 3.135697 8.551166 5.751586 8.773857 1.080495 45 H 9.161749 2.727308 11.317066 2.161938 9.694163 46 H 7.452085 4.030742 8.802831 2.146602 7.216389 47 H 10.967332 5.068590 13.169407 3.406316 11.137869 48 H 9.607185 5.890278 11.100383 3.406658 9.083287 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805639 6.152142 8.075712 7.531148 8.391602 33 H 5.791009 4.968508 6.890042 6.212703 7.070280 34 H 7.000889 6.436873 8.233034 7.758050 8.565591 35 H 6.182771 4.661287 7.123071 5.844563 6.977064 36 H 7.650661 6.348510 8.708096 7.583916 8.677954 37 H 6.461614 5.534668 7.555166 6.775354 7.690779 38 H 6.961063 5.265395 7.823502 6.355133 7.558984 39 H 8.745034 6.945281 9.631407 8.024837 9.310719 40 H 11.157122 10.229989 12.392811 11.561927 12.577258 41 H 11.162609 9.422455 12.094648 10.502265 11.793794 42 H 9.285926 8.598177 10.441553 9.833457 10.689234 43 H 2.916435 4.304144 4.247116 5.302376 5.277110 44 H 9.946167 8.446716 10.719061 9.338811 10.440345 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395814 3.329842 0.000000 34 H 9.944226 2.562701 1.782589 0.000000 35 H 8.225652 3.061660 4.268076 4.699100 0.000000 36 H 9.962458 2.502750 4.747442 4.522410 1.777525 37 H 9.003384 2.488263 4.908822 4.831631 1.774765 38 H 8.739337 4.038688 2.567065 3.506802 3.449903 39 H 10.467702 4.299871 4.513670 4.670840 3.444437 40 H 13.942301 4.520554 6.127526 4.696458 6.455537 41 H 12.944053 5.784577 6.577342 6.217748 5.485596 42 H 11.998136 4.678495 3.636799 2.534850 6.706994 43 H 6.619222 5.166829 4.631549 5.204888 5.932002 44 H 11.470924 6.865009 4.778154 5.186414 7.124645 45 H 4.587410 6.826080 5.996193 7.005312 6.638231 46 H 4.600929 5.591835 4.464413 5.936709 3.820849 47 H 2.674192 8.951252 7.785092 9.073350 8.137815 48 H 2.673171 8.067473 6.698061 8.297806 6.072998 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800760 0.000000 39 H 3.093385 4.631362 2.391061 0.000000 40 H 4.977870 6.202295 5.988740 4.955757 0.000000 41 H 4.459623 6.229431 4.725968 2.502005 4.297544 42 H 6.205803 6.991651 4.582240 5.346675 4.211612 43 H 6.842895 5.655457 6.600194 8.272008 9.364269 44 H 7.148115 8.296823 3.768504 4.600379 6.604088 45 H 7.950565 6.661298 7.481509 9.248912 11.196145 46 H 5.532151 4.945169 4.343722 5.923235 9.467843 47 H 9.688482 8.460734 8.857928 10.691076 13.300758 48 H 7.839255 7.199069 6.447337 8.003395 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128391 0.000000 43 H 10.430954 7.511405 0.000000 44 H 5.504401 4.168697 9.340392 0.000000 45 H 11.600739 9.309185 2.267597 10.392468 0.000000 46 H 8.400485 8.019894 4.773706 7.653113 4.295278 47 H 13.147823 11.269442 4.703300 11.666514 2.461431 48 H 10.446679 10.252917 6.322222 9.328047 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555147421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2245 2047. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000758 -0.000003206 -0.000001901 2 9 0.000000415 -0.000002457 -0.000000185 3 9 -0.000000293 0.000001294 0.000000514 4 8 -0.000000343 0.000001397 0.000000718 5 7 0.000000049 -0.000001298 0.000002847 6 7 0.000000028 -0.000000223 -0.000001591 7 7 -0.000000312 0.000000215 0.000003644 8 7 -0.000000000 -0.000001135 0.000005244 9 7 -0.000000340 0.000002840 -0.000001012 10 6 -0.000000005 0.000000006 0.000000262 11 6 0.000000108 -0.000000459 -0.000001524 12 6 0.000000304 -0.000001493 0.000001446 13 6 -0.000000120 0.000000460 0.000000310 14 6 -0.000000019 0.000001033 -0.000002761 15 6 0.000000395 -0.000001042 -0.000001777 16 6 0.000000230 -0.000000814 0.000000097 17 6 -0.000000438 0.000001893 0.000000588 18 6 0.000000232 -0.000001142 -0.000001673 19 6 0.000000089 -0.000000623 0.000000194 20 6 -0.000000366 0.000002303 0.000000689 21 6 -0.000000032 -0.000001816 0.000004038 22 6 0.000000641 -0.000002822 -0.000001777 23 6 -0.000000243 0.000000956 0.000000388 24 6 0.000000077 -0.000000289 -0.000001567 25 6 -0.000000357 0.000000009 0.000005390 26 6 0.000000484 -0.000001121 -0.000001785 27 6 -0.000000196 0.000001274 -0.000001117 28 6 0.000000273 -0.000000229 -0.000001940 29 6 -0.000000124 0.000002086 -0.000000744 30 6 -0.000000015 0.000001334 -0.000001284 31 6 -0.000000780 0.000001908 -0.000000858 32 1 0.000000405 -0.000001419 -0.000001999 33 1 0.000000166 -0.000001393 0.000001611 34 1 0.000000421 -0.000002601 0.000000987 35 1 -0.000000222 0.000002012 -0.000002412 36 1 -0.000000065 0.000001479 -0.000002695 37 1 0.000000136 0.000000686 -0.000004029 38 1 -0.000000432 0.000001558 0.000001866 39 1 -0.000000588 0.000002884 0.000000797 40 1 0.000000294 -0.000001596 -0.000000008 41 1 -0.000000724 0.000003478 0.000000918 42 1 0.000000391 -0.000003157 0.000003406 43 1 0.000000823 -0.000003721 -0.000002000 44 1 -0.000000554 0.000000977 0.000006194 45 1 0.000000585 -0.000002320 -0.000002364 46 1 -0.000000347 0.000001914 -0.000000684 47 1 0.000000254 -0.000000945 -0.000002067 48 1 -0.000000644 0.000003329 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001692 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 0.000000087 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= 5.23D-11 DEPred=-7.10D-12 R=-7.36D+00 Trust test=-7.36D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00049 0.00277 0.00439 0.00537 0.00611 Eigenvalues --- 0.00922 0.00968 0.01347 0.01510 0.01519 Eigenvalues --- 0.01651 0.01852 0.01976 0.02094 0.02116 Eigenvalues --- 0.02148 0.02157 0.02187 0.02193 0.02199 Eigenvalues --- 0.02204 0.02215 0.02219 0.02239 0.02271 Eigenvalues --- 0.02275 0.02285 0.02309 0.02332 0.02495 Eigenvalues --- 0.02513 0.02815 0.02860 0.03119 0.04102 Eigenvalues --- 0.04888 0.05202 0.05385 0.05639 0.05713 Eigenvalues --- 0.05772 0.05862 0.06748 0.07011 0.07193 Eigenvalues --- 0.07937 0.08280 0.08885 0.09285 0.12393 Eigenvalues --- 0.14296 0.15022 0.15414 0.15967 0.15999 Eigenvalues --- 0.16001 0.16002 0.16008 0.16009 0.16021 Eigenvalues --- 0.16043 0.16050 0.16115 0.16292 0.17328 Eigenvalues --- 0.17898 0.20309 0.20498 0.21369 0.22083 Eigenvalues --- 0.22507 0.22779 0.23091 0.23768 0.24115 Eigenvalues --- 0.24262 0.24645 0.24922 0.25002 0.25262 Eigenvalues --- 0.25552 0.25960 0.26628 0.27072 0.28009 Eigenvalues --- 0.28597 0.29407 0.30358 0.31386 0.31766 Eigenvalues --- 0.32653 0.33856 0.34119 0.34334 0.34569 Eigenvalues --- 0.34578 0.34728 0.35025 0.35092 0.35280 Eigenvalues --- 0.35469 0.35487 0.35549 0.35622 0.35691 Eigenvalues --- 0.35724 0.35863 0.35950 0.36324 0.36652 Eigenvalues --- 0.37325 0.40264 0.41331 0.42384 0.42709 Eigenvalues --- 0.43086 0.43569 0.44511 0.46023 0.46243 Eigenvalues --- 0.46566 0.46911 0.47389 0.47573 0.47677 Eigenvalues --- 0.48164 0.49577 0.50176 0.51154 0.52422 Eigenvalues --- 0.52939 0.53311 0.55379 0.56579 0.60724 Eigenvalues --- 0.63703 0.66260 1.30300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.45043817D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06709 0.93291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 A1 1.56106 0.00000 -0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 -0.00000 0.00000 2.26363 A6 1.95024 -0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 -0.00000 0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 0.00000 1.88201 A21 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 -0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 -0.00000 0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 0.00000 -0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 0.00000 2.12630 A51 2.06694 0.00000 0.00000 -0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 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-0.00000 -3.13882 D115 3.13978 -0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.542112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551648 2.612939 2 9 0 -3.555105 -0.922814 1.741020 3 9 0 -6.939251 -0.986345 -1.489702 4 8 0 -0.783660 0.305903 -1.222776 5 7 0 -2.202668 2.004553 0.783902 6 7 0 1.568933 -1.037418 0.238784 7 7 0 -1.993811 2.742340 -0.326030 8 7 0 -3.828360 3.466526 0.764714 9 7 0 8.696020 0.782046 -1.730448 10 6 0 -1.506524 -0.179904 -0.117321 11 6 0 -0.867712 -1.538432 0.290343 12 6 0 -1.386799 0.833843 1.046051 13 6 0 -2.976339 -0.397635 -0.489752 14 6 0 -0.783183 -2.491318 -0.904676 15 6 0 0.498405 -1.350265 0.899353 16 6 0 -3.934560 -0.763544 0.453682 17 6 0 -3.420670 -0.238463 -1.802997 18 6 0 2.668658 -0.933049 1.066939 19 6 0 -5.270122 -0.967440 0.153958 20 6 0 -4.752575 -0.434092 -2.157535 21 6 0 -3.305258 2.438810 1.412658 22 6 0 2.415553 -1.174321 2.389865 23 6 0 -5.652256 -0.795301 -1.167878 24 6 0 3.973397 -0.574189 0.479869 25 6 0 -2.992467 3.607961 -0.292956 26 6 0 5.157648 -0.666649 1.223328 27 6 0 4.033526 -0.131411 -0.847782 28 6 0 6.374792 -0.316687 0.660805 29 6 0 5.246260 0.219556 -1.421619 30 6 0 6.420273 0.128623 -0.665918 31 6 0 7.680873 0.490561 -1.255548 32 1 0 -1.519939 -1.970047 1.056758 33 1 0 -0.342306 1.143736 1.130171 34 1 0 -1.717418 0.407338 1.992962 35 1 0 -0.124242 -2.073182 -1.666320 36 1 0 -1.773021 -2.650710 -1.338321 37 1 0 -0.383651 -3.455788 -0.584241 38 1 0 -1.025750 1.241051 -1.342332 39 1 0 -2.695433 0.037646 -2.559353 40 1 0 -5.980281 -1.247165 0.921821 41 1 0 -5.094461 -0.311539 -3.178034 42 1 0 -3.673180 1.985834 2.322824 43 1 0 3.094755 -1.143887 3.228894 44 1 0 -3.114153 4.364730 -1.054508 45 1 0 5.135030 -1.025809 2.246399 46 1 0 3.116508 -0.064173 -1.421058 47 1 0 7.289142 -0.391422 1.238436 48 1 0 5.289842 0.564409 -2.448593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531807 4.239662 6.295432 0.000000 5 N 4.975179 3.363724 6.045657 2.987599 0.000000 6 N 2.561260 5.340938 8.682136 3.078208 4.876035 7 N 5.885882 4.488172 6.301952 2.864409 1.349036 8 N 7.044489 4.504903 5.881165 4.817660 2.186460 9 N 9.345424 12.847090 15.736800 9.505198 11.251573 10 C 3.802654 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115370 6.351138 2.387083 3.818173 12 C 3.569619 2.875826 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826882 14 C 3.953378 4.140466 6.364305 2.815251 5.007903 15 C 1.744671 4.161978 7.820406 2.981613 4.308587 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219248 3.611988 3.610803 2.754417 3.634101 18 C 2.535090 6.260169 9.942393 4.323922 5.695562 19 C 6.535731 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819580 3.386851 5.775923 4.225312 1.341499 22 C 1.715362 6.011074 10.129104 5.047494 5.832008 23 C 7.479773 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641360 11.096620 5.128660 6.699711 25 C 7.008947 4.998153 6.173893 4.080070 2.086701 26 C 4.698798 8.731878 12.401520 6.498340 7.842363 27 C 4.972762 8.057018 11.024737 4.851510 6.790792 28 C 6.074041 10.006854 13.503218 7.428253 8.886852 29 C 6.290232 9.421853 12.245224 6.033816 7.971014 30 C 6.756129 10.315378 13.431257 7.227598 8.942941 31 C 8.189864 11.714275 14.696398 8.466610 10.204700 32 H 2.789597 2.388894 6.068037 3.304289 4.042031 33 H 3.266876 3.868571 7.410848 2.536358 2.078907 34 H 3.216433 2.282515 6.429529 3.350099 2.061162 35 H 4.400102 4.970325 6.903388 2.508308 5.191470 36 H 4.818933 3.955223 5.429822 3.119895 5.134189 37 H 3.892186 4.677704 7.063562 3.836412 5.915738 38 H 5.159654 4.537290 6.320800 0.973346 2.547340 39 H 6.418623 4.489401 4.494741 2.348037 3.910101 40 H 6.953088 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773602 5.424360 42 H 5.676767 2.968614 5.834075 4.872656 2.128624 43 H 2.451553 6.817865 11.089241 6.079586 6.629732 44 H 7.964961 5.997294 6.592023 4.683330 3.127458 45 H 4.424565 8.705427 12.639156 6.988528 8.072410 46 H 4.904317 7.432794 10.098188 3.922701 6.118424 47 H 6.775133 10.868885 14.499788 8.468410 9.800090 48 H 7.116332 9.899382 12.364264 6.201361 8.286177 6 7 8 9 10 6 N 0.000000 7 N 5.224819 0.000000 8 N 7.049318 2.253827 0.000000 9 N 7.614703 10.958450 13.049611 0.000000 10 C 3.212566 2.969935 4.411956 10.373979 0.000000 11 C 2.488154 4.469119 5.834387 10.046551 1.555593 12 C 3.590216 2.427639 3.601581 10.458245 1.547724 13 C 4.647535 3.294177 4.151068 11.797243 1.531818 14 C 2.992287 5.402928 6.896077 10.062411 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514492 4.082362 4.242819 12.910880 2.561648 17 C 5.450077 3.619744 4.526179 12.159806 2.551252 18 C 1.380626 6.098152 7.852314 6.862654 4.404753 19 C 6.839939 4.972632 4.702315 14.200874 3.854669 20 C 6.787328 4.588563 4.960699 13.510223 3.842387 21 C 6.100810 2.198877 1.322750 12.516176 3.526179 22 C 2.315741 6.492981 7.947642 7.761999 4.759993 23 C 7.360903 5.158278 5.022418 14.445676 4.320819 24 C 2.460518 6.874330 8.790673 5.387768 5.526449 25 C 6.532125 1.322008 1.355502 12.110859 4.072688 26 C 3.739742 8.072489 9.901606 4.831521 6.815090 27 C 2.841776 6.697721 8.795143 4.832428 5.588209 28 C 4.877893 8.964653 10.882454 3.509046 7.920817 29 C 4.226069 7.744894 9.882894 3.508934 6.889184 30 C 5.070861 8.817247 10.873030 2.595999 7.951745 31 C 6.474840 9.976674 12.058203 1.158023 9.281883 32 H 3.328665 4.933887 5.913580 10.941131 2.140853 33 H 3.033947 2.720942 4.204936 9.487112 2.159551 34 H 3.995569 3.302476 3.914498 11.065437 2.200596 35 H 2.751195 5.336751 7.093573 9.271109 2.809734 36 H 4.032199 5.491672 6.787323 11.024446 2.768889 37 H 3.215349 6.409062 7.848830 10.085309 3.494321 38 H 3.797859 2.055208 4.152951 9.740336 1.936726 39 H 5.212500 3.577062 4.908173 11.445804 2.724767 40 H 7.582952 5.776264 5.184046 15.051446 4.715226 41 H 7.523454 5.203281 5.605538 13.909306 4.717900 42 H 6.400237 3.226300 2.155050 13.071926 3.916520 43 H 3.358605 7.323506 8.675114 7.725184 5.770458 44 H 7.265474 2.101903 2.150913 12.360126 4.910854 45 H 4.092395 8.463847 10.135029 5.635983 7.100209 46 H 2.469265 5.932197 8.091639 5.651793 4.804743 47 H 5.842722 9.921756 11.777395 3.488640 8.902054 48 H 4.861379 7.893051 10.094019 3.487858 7.223532 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060327 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842072 4.493778 17 C 3.548181 3.661085 1.395485 3.583109 4.888552 18 C 3.670899 4.423695 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855464 5.829071 20 C 4.722694 4.816541 2.436770 4.643049 6.144650 21 C 4.797882 2.528004 3.431147 6.003088 5.393368 22 C 3.914127 4.505157 6.161812 4.777070 2.434757 23 C 5.056730 5.074417 2.789001 5.162715 6.512454 24 C 4.939840 5.570891 7.019271 5.312006 3.585225 25 C 5.598230 3.473735 4.010459 6.515853 6.179950 26 C 6.159174 6.716598 8.316775 6.568964 4.720258 27 C 5.224669 5.822220 7.024049 5.364055 4.127368 28 C 7.354167 7.855854 9.421995 7.643060 5.971359 29 C 6.588018 7.103817 8.298218 6.631007 5.513019 30 C 7.537123 8.023624 9.412985 7.668825 6.301246 31 C 8.921036 9.361511 10.721543 8.980811 7.721405 32 H 1.095026 2.807069 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189104 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032329 35 H 2.160379 4.171547 3.510873 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227403 2.449602 2.686443 3.765762 3.750082 39 H 3.734348 3.917319 2.133454 3.576355 4.908110 40 H 5.159648 5.044413 3.426063 5.647462 6.479544 41 H 5.603599 5.735987 3.423553 5.339167 6.998870 42 H 4.941870 2.860904 3.751946 6.230067 5.527924 43 H 4.948928 5.362886 7.158449 5.825837 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037706 45 H 6.334180 6.887191 8.583439 6.863107 4.839225 46 H 4.579994 5.212757 6.172626 4.622259 3.727305 47 H 8.291488 8.764145 10.409936 8.611906 6.866475 48 H 7.059686 7.540734 8.549405 6.971569 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401577 4.185874 6.868524 4.128869 4.805681 22 C 6.651426 7.246890 1.368359 8.006977 8.521082 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745735 1.475051 9.257619 9.116914 25 C 4.533769 4.154342 7.383659 5.130472 4.786735 26 C 9.125239 9.106564 2.508086 10.486773 10.473626 27 C 8.098382 7.515912 2.484279 9.394695 8.888343 28 C 10.321111 10.100867 3.778925 11.674091 11.479335 29 C 9.421820 8.687399 3.763702 10.699799 10.047166 30 C 10.453326 9.913216 4.266679 11.770254 11.286014 31 C 11.807308 11.138915 5.704639 13.108804 12.500368 32 H 2.765817 3.845693 4.315068 3.985491 4.810485 33 H 4.123062 4.471048 3.658269 5.449168 5.722676 34 H 2.942119 4.210395 4.678870 4.230090 5.210260 35 H 4.552811 3.775091 4.070737 5.569215 4.934509 36 H 3.383034 2.957973 5.335181 4.158125 3.802926 37 H 4.575414 4.589121 4.290361 5.533029 5.540163 38 H 3.962984 2.852510 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334830 4.694002 7.093380 3.997003 5.205262 43 H 7.566884 8.281937 2.213608 8.913895 9.544528 44 H 5.408040 4.673711 8.124525 5.877128 5.189392 45 H 9.248788 9.498290 2.735456 10.613619 10.840180 46 H 7.329484 6.550645 2.673134 8.580917 7.912124 47 H 11.257255 11.134351 4.655281 12.619152 12.511491 48 H 9.760955 8.771226 4.633783 10.983290 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756788 8.825572 0.000000 24 C 7.932659 2.536754 9.768171 0.000000 25 C 2.091380 7.701585 5.218111 8.161550 0.000000 26 C 9.016679 3.022850 11.071966 1.401331 9.327152 27 C 8.097739 3.766677 9.713783 1.400830 7.978428 28 C 10.092642 4.404630 12.174689 2.421930 10.200885 29 C 9.278290 4.948051 10.948606 2.421955 8.979520 30 C 10.209965 5.203197 12.118232 2.791769 10.042139 31 C 11.472143 6.616983 13.395277 4.229745 11.160867 32 H 4.769911 4.230656 4.837879 5.697189 5.924882 33 H 3.245936 3.816543 6.102168 4.690357 3.888579 34 H 2.642890 4.443042 5.188468 5.969776 4.134629 35 H 6.321158 4.869409 5.695645 4.862484 6.510624 36 H 5.984885 5.798556 4.303494 6.374879 6.461485 37 H 6.875295 4.678241 5.931023 5.331023 7.535736 38 H 3.771041 5.621911 5.057838 5.622009 3.251373 39 H 4.681276 7.217049 3.372359 7.354217 4.239331 40 H 4.580729 8.523525 2.163012 9.986187 5.828804 41 H 5.642705 9.388620 2.141469 9.781375 5.301371 42 H 1.081183 6.860302 4.882259 8.271660 3.152297 43 H 7.556097 1.079913 9.796087 2.941718 8.487506 44 H 3.135697 8.551166 5.751585 8.773859 1.080495 45 H 9.161723 2.727305 11.317065 2.161939 9.694140 46 H 7.452110 4.030745 8.802833 2.146602 7.216422 47 H 10.967310 5.068589 13.169406 3.406316 11.137850 48 H 9.607204 5.890280 11.100385 3.406658 9.083315 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391602 33 H 5.790998 4.968521 6.890032 6.212713 7.070280 34 H 7.000880 6.436881 8.233027 7.758056 8.565591 35 H 6.182779 4.661278 7.123077 5.844554 6.977064 36 H 7.650667 6.348502 8.708101 7.583909 8.677953 37 H 6.461624 5.534653 7.555173 6.775342 7.690777 38 H 6.961059 5.265407 7.823499 6.355143 7.558987 39 H 8.745032 6.945282 9.631405 8.024838 9.310718 40 H 11.157121 10.229991 12.392810 11.561929 12.577258 41 H 11.162608 9.422455 12.094647 10.502265 11.793793 42 H 9.285908 8.598186 10.441536 9.833464 10.689229 43 H 2.916433 4.304148 4.247115 5.302379 5.277112 44 H 9.946155 8.446735 10.719051 9.338830 10.440349 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395814 3.329842 0.000000 34 H 9.944226 2.562701 1.782589 0.000000 35 H 8.225651 3.061660 4.268076 4.699100 0.000000 36 H 9.962457 2.502749 4.747443 4.522410 1.777525 37 H 9.003381 2.488263 4.908822 4.831631 1.774765 38 H 8.739339 4.038688 2.567067 3.506803 3.449902 39 H 10.467701 4.299869 4.513671 4.670841 3.444434 40 H 13.942301 4.520555 6.127526 4.696458 6.455538 41 H 12.944051 5.784576 6.577342 6.217749 5.485594 42 H 11.998130 4.678500 3.636795 2.534850 6.707000 43 H 6.619224 5.166828 4.631549 5.204886 5.932003 44 H 11.470928 6.865010 4.778155 5.186414 7.124647 45 H 4.587410 6.826085 5.996173 7.005297 6.638245 46 H 4.600929 5.591830 4.464437 5.936725 3.820829 47 H 2.674192 8.951255 7.785077 9.073338 8.137824 48 H 2.673171 8.067469 6.698078 8.297817 6.072984 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962856 4.800760 0.000000 39 H 3.093383 4.631359 2.391060 0.000000 40 H 4.977872 6.202298 5.988738 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205814 6.991658 4.582244 5.346689 4.211627 43 H 6.842895 5.655456 6.600197 8.272007 9.364268 44 H 7.148117 8.296824 3.768506 4.600385 6.604084 45 H 7.950578 6.661318 7.481501 9.248910 11.196144 46 H 5.532135 4.945142 4.343744 5.923238 9.467846 47 H 9.688491 8.460747 8.857921 10.691073 13.300756 48 H 7.839242 7.199049 6.447353 8.003397 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128409 0.000000 43 H 10.430953 7.511396 0.000000 44 H 5.504405 4.168696 9.340392 0.000000 45 H 11.600738 9.309157 2.267589 10.392445 0.000000 46 H 8.400486 8.019916 4.773711 7.653148 4.295278 47 H 13.147821 11.269417 4.703298 11.666496 2.461430 48 H 10.446679 10.252933 6.322226 9.328078 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552903463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1536 403. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000718 -0.000003175 -0.000001973 2 9 0.000000434 -0.000002426 -0.000000219 3 9 -0.000000283 0.000001280 0.000000510 4 8 -0.000000345 0.000001420 0.000000676 5 7 -0.000000016 -0.000001162 0.000003019 6 7 0.000000204 -0.000000200 -0.000001545 7 7 -0.000000222 0.000000167 0.000003987 8 7 -0.000000113 -0.000001219 0.000005204 9 7 -0.000000394 0.000002776 -0.000000972 10 6 -0.000000015 0.000000002 0.000000285 11 6 0.000000134 -0.000000431 -0.000001564 12 6 0.000000156 -0.000001330 0.000001434 13 6 -0.000000137 0.000000387 0.000000285 14 6 -0.000000014 0.000001008 -0.000002770 15 6 0.000000279 -0.000001090 -0.000001641 16 6 0.000000164 -0.000000862 0.000000110 17 6 -0.000000381 0.000001926 0.000000644 18 6 0.000000277 -0.000001140 -0.000001670 19 6 0.000000148 -0.000000614 0.000000166 20 6 -0.000000479 0.000002265 0.000000690 21 6 0.000000249 -0.000002102 0.000003890 22 6 0.000000670 -0.000002766 -0.000001871 23 6 -0.000000211 0.000000961 0.000000425 24 6 0.000000116 -0.000000299 -0.000001550 25 6 -0.000000405 0.000000163 0.000005201 26 6 0.000000339 -0.000001144 -0.000001891 27 6 -0.000000209 0.000001305 -0.000000965 28 6 0.000000206 -0.000000343 -0.000001796 29 6 -0.000000304 0.000002121 -0.000000798 30 6 -0.000000080 0.000001302 -0.000001248 31 6 -0.000000496 0.000002039 -0.000001029 32 1 0.000000404 -0.000001432 -0.000001969 33 1 0.000000170 -0.000001434 0.000001588 34 1 0.000000444 -0.000002601 0.000000980 35 1 -0.000000221 0.000002019 -0.000002405 36 1 -0.000000091 0.000001480 -0.000002711 37 1 0.000000132 0.000000673 -0.000004029 38 1 -0.000000391 0.000001541 0.000001862 39 1 -0.000000584 0.000002903 0.000000786 40 1 0.000000303 -0.000001603 -0.000000029 41 1 -0.000000720 0.000003484 0.000000910 42 1 0.000000363 -0.000003132 0.000003384 43 1 0.000000820 -0.000003722 -0.000002020 44 1 -0.000000569 0.000001030 0.000006166 45 1 0.000000599 -0.000002379 -0.000002362 46 1 -0.000000334 0.000001965 -0.000000682 47 1 0.000000308 -0.000000993 -0.000002081 48 1 -0.000000620 0.000003384 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000028 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 DE= -4.82D-11 DEPred=-2.54D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00269 0.00338 0.00476 0.00585 Eigenvalues --- 0.00927 0.00968 0.01335 0.01506 0.01515 Eigenvalues --- 0.01655 0.01853 0.01971 0.02093 0.02116 Eigenvalues --- 0.02148 0.02157 0.02187 0.02192 0.02199 Eigenvalues --- 0.02204 0.02215 0.02219 0.02239 0.02270 Eigenvalues --- 0.02274 0.02285 0.02307 0.02330 0.02489 Eigenvalues --- 0.02510 0.02787 0.02853 0.03096 0.04098 Eigenvalues --- 0.04893 0.05214 0.05385 0.05638 0.05713 Eigenvalues --- 0.05777 0.05867 0.06720 0.07084 0.07152 Eigenvalues --- 0.07900 0.08220 0.08812 0.09271 0.12432 Eigenvalues --- 0.14266 0.14894 0.15382 0.15963 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16021 Eigenvalues --- 0.16044 0.16051 0.16114 0.16295 0.17299 Eigenvalues --- 0.17750 0.20133 0.20539 0.21521 0.22083 Eigenvalues --- 0.22546 0.22801 0.23060 0.23744 0.24113 Eigenvalues --- 0.24258 0.24613 0.24923 0.25002 0.25272 Eigenvalues --- 0.25520 0.25937 0.26633 0.27031 0.27913 Eigenvalues --- 0.28554 0.29404 0.30381 0.31429 0.31798 Eigenvalues --- 0.32703 0.33907 0.34095 0.34284 0.34568 Eigenvalues --- 0.34578 0.34711 0.35017 0.35110 0.35277 Eigenvalues --- 0.35465 0.35487 0.35535 0.35619 0.35692 Eigenvalues --- 0.35728 0.35863 0.35957 0.36328 0.36601 Eigenvalues --- 0.37321 0.40256 0.41227 0.42346 0.42659 Eigenvalues --- 0.43066 0.43533 0.44443 0.46009 0.46246 Eigenvalues --- 0.46553 0.46913 0.47371 0.47582 0.47701 Eigenvalues --- 0.48171 0.49584 0.50296 0.51094 0.52480 Eigenvalues --- 0.52933 0.53299 0.55363 0.56564 0.60554 Eigenvalues --- 0.63671 0.66233 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.19313436D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79177 0.20823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.028758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551652 2.612939 2 9 0 -3.555104 -0.922812 1.741021 3 9 0 -6.939254 -0.986342 -1.489698 4 8 0 -0.783661 0.305899 -1.222779 5 7 0 -2.202665 2.004552 0.783898 6 7 0 1.568933 -1.037420 0.238784 7 7 0 -1.993809 2.742337 -0.326035 8 7 0 -3.828353 3.466529 0.764712 9 7 0 8.696018 0.782055 -1.730444 10 6 0 -1.506524 -0.179906 -0.117322 11 6 0 -0.867712 -1.538434 0.290343 12 6 0 -1.386797 0.833842 1.046048 13 6 0 -2.976339 -0.397636 -0.489752 14 6 0 -0.783183 -2.491321 -0.904676 15 6 0 0.498404 -1.350268 0.899353 16 6 0 -3.934560 -0.763543 0.453684 17 6 0 -3.420672 -0.238465 -1.802996 18 6 0 2.668657 -0.933051 1.066940 19 6 0 -5.270123 -0.967438 0.153961 20 6 0 -4.752578 -0.434093 -2.157533 21 6 0 -3.305252 2.438813 1.412656 22 6 0 2.415552 -1.174324 2.389865 23 6 0 -5.652258 -0.795300 -1.167874 24 6 0 3.973396 -0.574190 0.479870 25 6 0 -2.992463 3.607960 -0.292961 26 6 0 5.157647 -0.666655 1.223327 27 6 0 4.033524 -0.131405 -0.847779 28 6 0 6.374792 -0.316691 0.660804 29 6 0 5.246257 0.219565 -1.421615 30 6 0 6.420271 0.128627 -0.665916 31 6 0 7.680871 0.490567 -1.255545 32 1 0 -1.519940 -1.970049 1.056757 33 1 0 -0.342303 1.143734 1.130166 34 1 0 -1.717416 0.407339 1.992960 35 1 0 -0.124241 -2.073184 -1.666320 36 1 0 -1.773021 -2.650712 -1.338322 37 1 0 -0.383651 -3.455791 -0.584240 38 1 0 -1.025750 1.241047 -1.342335 39 1 0 -2.695435 0.037642 -2.559353 40 1 0 -5.980281 -1.247161 0.921825 41 1 0 -5.094464 -0.311541 -3.178032 42 1 0 -3.673173 1.985839 2.322824 43 1 0 3.094754 -1.143889 3.228895 44 1 0 -3.114149 4.364728 -1.054514 45 1 0 5.135030 -1.025820 2.246396 46 1 0 3.116505 -0.064162 -1.421053 47 1 0 7.289142 -0.391430 1.238434 48 1 0 5.289838 0.564424 -2.448587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531809 4.239663 6.295431 0.000000 5 N 4.975180 3.363724 6.045656 2.987599 0.000000 6 N 2.561260 5.340937 8.682136 3.078209 4.876032 7 N 5.885883 4.488171 6.301951 2.864408 1.349036 8 N 7.044489 4.504904 5.881167 4.817661 2.186460 9 N 9.345424 12.847087 15.736801 9.505196 11.251564 10 C 3.802655 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818173 12 C 3.569621 2.875826 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826882 14 C 3.953377 4.140469 6.364308 2.815249 5.007902 15 C 1.744671 4.161977 7.820406 2.981614 4.308587 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219248 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260168 9.942393 4.323923 5.695560 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593589 21 C 5.819580 3.386853 5.775925 4.225312 1.341499 22 C 1.715363 6.011072 10.129103 5.047496 5.832007 23 C 7.479772 3.588312 1.340308 4.991882 4.852656 24 C 3.981171 7.641359 11.096621 5.128661 6.699707 25 C 7.008949 4.998154 6.173893 4.080070 2.086701 26 C 4.698799 8.731876 12.401521 6.498341 7.842362 27 C 4.972762 8.057015 11.024737 4.851508 6.790783 28 C 6.074041 10.006852 13.503218 7.428253 8.886849 29 C 6.290231 9.421850 12.245225 6.033813 7.971004 30 C 6.756129 10.315376 13.431257 7.227597 8.942935 31 C 8.189864 11.714273 14.696398 8.466609 10.204693 32 H 2.789597 2.388895 6.068037 3.304289 4.042032 33 H 3.266878 3.868572 7.410848 2.536358 2.078907 34 H 3.216433 2.282515 6.429529 3.350099 2.061162 35 H 4.400101 4.970327 6.903392 2.508307 5.191469 36 H 4.818932 3.955227 5.429826 3.119893 5.134189 37 H 3.892185 4.677707 7.063566 3.836411 5.915738 38 H 5.159656 4.537291 6.320799 0.973346 2.547339 39 H 6.418624 4.489401 4.494742 2.348036 3.910100 40 H 6.953087 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424359 42 H 5.676767 2.968617 5.834078 4.872657 2.128624 43 H 2.451553 6.817863 11.089240 6.079587 6.629731 44 H 7.964963 5.997294 6.592022 4.683330 3.127457 45 H 4.424565 8.705427 12.639157 6.988530 8.072411 46 H 4.904317 7.432790 10.098189 3.922697 6.118411 47 H 6.775133 10.868884 14.499789 8.468411 9.800088 48 H 7.116332 9.899379 12.364264 6.201357 8.286165 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614702 10.958443 13.049601 0.000000 10 C 3.212565 2.969935 4.411957 10.373977 0.000000 11 C 2.488154 4.469118 5.834388 10.046551 1.555593 12 C 3.590214 2.427638 3.601581 10.458238 1.547724 13 C 4.647535 3.294176 4.151070 11.797242 1.531818 14 C 2.992286 5.402926 6.896079 10.062412 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514492 4.082361 4.242821 12.910879 2.561648 17 C 5.450077 3.619742 4.526181 12.159806 2.551252 18 C 1.380626 6.098151 7.852311 6.862654 4.404752 19 C 6.839939 4.972631 4.702317 14.200873 3.854669 20 C 6.787329 4.588561 4.960702 13.510224 3.842386 21 C 6.100807 2.198877 1.322750 12.516166 3.526180 22 C 2.315741 6.492981 7.947641 7.761999 4.759993 23 C 7.360904 5.158276 5.022420 14.445676 4.320819 24 C 2.460518 6.874327 8.790668 5.387768 5.526448 25 C 6.532123 1.322009 1.355502 12.110849 4.072689 26 C 3.739741 8.072489 9.901603 4.831520 6.815089 27 C 2.841776 6.697712 8.795133 4.832428 5.588206 28 C 4.877893 8.964652 10.882450 3.509046 7.920816 29 C 4.226069 7.744884 9.882882 3.508934 6.889181 30 C 5.070861 8.817241 10.873021 2.595999 7.951744 31 C 6.474840 9.976667 12.058193 1.158023 9.281881 32 H 3.328665 4.933887 5.913581 10.941131 2.140853 33 H 3.033944 2.720942 4.204935 9.487104 2.159551 34 H 3.995566 3.302476 3.914498 11.065430 2.200596 35 H 2.751194 5.336749 7.093574 9.271109 2.809734 36 H 4.032199 5.491671 6.787326 11.024446 2.768889 37 H 3.215349 6.409061 7.848832 10.085311 3.494321 38 H 3.797858 2.055207 4.152951 9.740332 1.936726 39 H 5.212501 3.577061 4.908175 11.445805 2.724766 40 H 7.582952 5.776262 5.184048 15.051445 4.715226 41 H 7.523456 5.203279 5.605540 13.909308 4.717900 42 H 6.400234 3.226300 2.155050 13.071916 3.916521 43 H 3.358605 7.323507 8.675112 7.725184 5.770458 44 H 7.265472 2.101903 2.150913 12.360117 4.910854 45 H 4.092394 8.463850 10.135030 5.635983 7.100210 46 H 2.469266 5.932184 8.091626 5.651793 4.804738 47 H 5.842722 9.921756 11.777392 3.488639 8.902054 48 H 4.861379 7.893038 10.094004 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842075 4.493777 17 C 3.548181 3.661085 1.395485 3.583111 4.888552 18 C 3.670899 4.423692 5.880131 4.269740 2.216338 19 C 4.441380 4.372716 2.449588 4.855467 5.829071 20 C 4.722694 4.816541 2.436770 4.643051 6.144650 21 C 4.797883 2.528004 3.431149 6.003090 5.393368 22 C 3.914127 4.505156 6.161812 4.777069 2.434757 23 C 5.056731 5.074417 2.789001 5.162717 6.512454 24 C 4.939840 5.570887 7.019271 5.312006 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179950 26 C 6.159173 6.716597 8.316775 6.568963 4.720258 27 C 5.224669 5.822212 7.024047 5.364057 4.127368 28 C 7.354166 7.855851 9.421995 7.643059 5.971359 29 C 6.588018 7.103809 8.298217 6.631009 5.513019 30 C 7.537123 8.023619 9.412984 7.668825 6.301246 31 C 8.921036 9.361505 10.721542 8.980811 7.721404 32 H 1.095026 2.807071 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641989 34 H 2.721568 1.089888 2.897711 4.203726 3.032328 35 H 2.160379 4.171546 3.510875 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765761 3.750083 39 H 3.734348 3.917319 2.133453 3.576355 4.908110 40 H 5.159648 5.044413 3.426063 5.647466 6.479544 41 H 5.603599 5.735987 3.423553 5.339169 6.998870 42 H 4.941872 2.860904 3.751948 6.230070 5.527924 43 H 4.948928 5.362885 7.158449 5.825837 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037706 45 H 6.334180 6.887192 8.583439 6.863104 4.839225 46 H 4.579994 5.212747 6.172624 4.622263 3.727306 47 H 8.291488 8.764144 10.409936 8.611904 6.866475 48 H 7.059687 7.540724 8.549403 6.971573 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401579 4.185876 6.868521 4.128871 4.805683 22 C 6.651425 7.246890 1.368359 8.006976 8.521082 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745736 1.475051 9.257618 9.116915 25 C 4.533769 4.154342 7.383656 5.130472 4.786735 26 C 9.125238 9.106565 2.508086 10.486773 10.473627 27 C 8.098380 7.515912 2.484279 9.394694 8.888344 28 C 10.321110 10.100868 3.778926 11.674091 11.479336 29 C 9.421818 8.687399 3.763702 10.699798 10.047166 30 C 10.453325 9.913216 4.266679 11.770253 11.286014 31 C 11.807307 11.138915 5.704639 13.108803 12.500369 32 H 2.765817 3.845692 4.315068 3.985491 4.810485 33 H 4.123062 4.471048 3.658266 5.449168 5.722676 34 H 2.942119 4.210395 4.678867 4.230089 5.210260 35 H 4.552813 3.775093 4.070737 5.569219 4.934512 36 H 3.383038 2.957974 5.335180 4.158130 3.802928 37 H 4.575417 4.589122 4.290361 5.533032 5.540165 38 H 3.962984 2.852510 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334833 4.694005 7.093376 3.997007 5.205265 43 H 7.566882 8.281937 2.213608 8.913894 9.544528 44 H 5.408040 4.673710 8.124523 5.877127 5.189391 45 H 9.248788 9.498291 2.735456 10.613618 10.840181 46 H 7.329481 6.550644 2.673134 8.580915 7.912125 47 H 11.257255 11.134352 4.655281 12.619152 12.511492 48 H 9.760953 8.771226 4.633783 10.983289 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836468 0.000000 23 C 4.756791 8.825572 0.000000 24 C 7.932654 2.536754 9.768171 0.000000 25 C 2.091380 7.701585 5.218111 8.161546 0.000000 26 C 9.016676 3.022851 11.071967 1.401331 9.327151 27 C 8.097729 3.766677 9.713783 1.400830 7.978418 28 C 10.092638 4.404630 12.174689 2.421930 10.200883 29 C 9.278280 4.948050 10.948606 2.421955 8.979509 30 C 10.209957 5.203197 12.118232 2.791769 10.042132 31 C 11.472134 6.616983 13.395277 4.229745 11.160858 32 H 4.769913 4.230656 4.837879 5.697189 5.924883 33 H 3.245936 3.816542 6.102168 4.690352 3.888579 34 H 2.642890 4.443041 5.188467 5.969772 4.134629 35 H 6.321159 4.869409 5.695648 4.862484 6.510623 36 H 5.984888 5.798555 4.303497 6.374878 6.461486 37 H 6.875297 4.678240 5.931026 5.331023 7.535736 38 H 3.771041 5.621912 5.057837 5.622008 3.251373 39 H 4.681277 7.217050 3.372359 7.354218 4.239331 40 H 4.580731 8.523523 2.163012 9.986186 5.828804 41 H 5.642707 9.388621 2.141469 9.781376 5.301371 42 H 1.081183 6.860299 4.882262 8.271654 3.152297 43 H 7.556094 1.079913 9.796086 2.941718 8.487505 44 H 3.135697 8.551166 5.751585 8.773856 1.080495 45 H 9.161723 2.727306 11.317065 2.161939 9.694142 46 H 7.452098 4.030744 8.802833 2.146602 7.216409 47 H 10.967307 5.068590 13.169406 3.406316 11.137849 48 H 9.607191 5.890279 11.100385 3.406658 9.083300 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391602 33 H 5.790997 4.968511 6.890029 6.212703 7.070273 34 H 7.000878 6.436874 8.233024 7.758049 8.565585 35 H 6.182777 4.661280 7.123076 5.844556 6.977064 36 H 7.650666 6.348504 8.708100 7.583910 8.677954 37 H 6.461622 5.534657 7.555172 6.775345 7.690778 38 H 6.961060 5.265402 7.823499 6.355139 7.558985 39 H 8.745033 6.945283 9.631406 8.024838 9.310719 40 H 11.157120 10.229990 12.392810 11.561927 12.577257 41 H 11.162609 9.422456 12.094648 10.502266 11.793795 42 H 9.285904 8.598176 10.441531 9.833453 10.689220 43 H 2.916434 4.304147 4.247116 5.302378 5.277112 44 H 9.946155 8.446726 10.719048 9.338819 10.440342 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395806 3.329844 0.000000 34 H 9.944219 2.562703 1.782589 0.000000 35 H 8.225651 3.061660 4.268073 4.699099 0.000000 36 H 9.962457 2.502750 4.747442 4.522412 1.777525 37 H 9.003382 2.488263 4.908821 4.831631 1.774765 38 H 8.739336 4.038688 2.567067 3.506803 3.449900 39 H 10.467702 4.299868 4.513671 4.670840 3.444435 40 H 13.942299 4.520555 6.127526 4.696458 6.455541 41 H 12.944053 5.784575 6.577342 6.217748 5.485597 42 H 11.998120 4.678503 3.636794 2.534850 6.707002 43 H 6.619223 5.166829 4.631548 5.204884 5.932002 44 H 11.470920 6.865010 4.778155 5.186414 7.124645 45 H 4.587410 6.826085 5.996175 7.005297 6.638242 46 H 4.600929 5.591831 4.464425 5.936715 3.820833 47 H 2.674192 8.951255 7.785076 9.073336 8.137822 48 H 2.673170 8.067470 6.698066 8.297808 6.072987 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800758 0.000000 39 H 3.093382 4.631359 2.391059 0.000000 40 H 4.977877 6.202302 5.988738 4.955757 0.000000 41 H 4.459623 6.229432 4.725965 2.502005 4.297544 42 H 6.205819 6.991661 4.582244 5.346691 4.211631 43 H 6.842895 5.655456 6.600198 8.272008 9.364267 44 H 7.148117 8.296824 3.768506 4.600384 6.604084 45 H 7.950575 6.661313 7.481503 9.248911 11.196143 46 H 5.532138 4.945148 4.343736 5.923237 9.467845 47 H 9.688489 8.460744 8.857922 10.691074 13.300756 48 H 7.839245 7.199055 6.447345 8.003397 11.901979 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.430954 7.511392 0.000000 44 H 5.504404 4.168697 9.340392 0.000000 45 H 11.600740 9.309156 2.267591 10.392448 0.000000 46 H 8.400487 8.019904 4.773709 7.653135 4.295278 47 H 13.147823 11.269413 4.703299 11.666495 2.461430 48 H 10.446680 10.252920 6.322225 9.328063 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553905253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2630 2173. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000717 -0.000003135 -0.000001958 2 9 0.000000464 -0.000002415 -0.000000227 3 9 -0.000000269 0.000001259 0.000000499 4 8 -0.000000305 0.000001442 0.000000655 5 7 -0.000000003 -0.000001077 0.000003069 6 7 0.000000200 -0.000000178 -0.000001534 7 7 -0.000000256 0.000000143 0.000004158 8 7 -0.000000225 -0.000001224 0.000005223 9 7 -0.000000423 0.000002734 -0.000000992 10 6 -0.000000032 0.000000033 0.000000259 11 6 0.000000193 -0.000000454 -0.000001593 12 6 0.000000111 -0.000001293 0.000001455 13 6 -0.000000096 0.000000317 0.000000332 14 6 -0.000000027 0.000001010 -0.000002762 15 6 0.000000258 -0.000001110 -0.000001616 16 6 0.000000154 -0.000000894 0.000000091 17 6 -0.000000390 0.000001947 0.000000621 18 6 0.000000367 -0.000001114 -0.000001621 19 6 0.000000139 -0.000000615 0.000000138 20 6 -0.000000504 0.000002251 0.000000671 21 6 0.000000345 -0.000002183 0.000003776 22 6 0.000000641 -0.000002761 -0.000001958 23 6 -0.000000202 0.000000987 0.000000479 24 6 0.000000107 -0.000000304 -0.000001514 25 6 -0.000000323 0.000000185 0.000005132 26 6 0.000000299 -0.000001107 -0.000001906 27 6 -0.000000180 0.000001302 -0.000000969 28 6 0.000000183 -0.000000310 -0.000001801 29 6 -0.000000313 0.000002078 -0.000000826 30 6 -0.000000097 0.000001295 -0.000001273 31 6 -0.000000463 0.000002078 -0.000000987 32 1 0.000000393 -0.000001428 -0.000001950 33 1 0.000000162 -0.000001452 0.000001584 34 1 0.000000447 -0.000002601 0.000000995 35 1 -0.000000230 0.000002010 -0.000002403 36 1 -0.000000121 0.000001480 -0.000002727 37 1 0.000000124 0.000000661 -0.000004032 38 1 -0.000000399 0.000001523 0.000001862 39 1 -0.000000599 0.000002916 0.000000770 40 1 0.000000309 -0.000001610 -0.000000038 41 1 -0.000000713 0.000003484 0.000000906 42 1 0.000000362 -0.000003132 0.000003375 43 1 0.000000827 -0.000003745 -0.000002012 44 1 -0.000000589 0.000001061 0.000006162 45 1 0.000000596 -0.000002362 -0.000002324 46 1 -0.000000322 0.000001936 -0.000000705 47 1 0.000000305 -0.000000976 -0.000002048 48 1 -0.000000620 0.000003347 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001692 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 0.000000049 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= -2.91D-11 DEPred=-1.03D-12 R= 2.83D+01 Trust test= 2.83D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00274 0.00357 0.00449 0.00612 Eigenvalues --- 0.00933 0.00970 0.01342 0.01510 0.01546 Eigenvalues --- 0.01629 0.01852 0.01979 0.02093 0.02114 Eigenvalues --- 0.02148 0.02156 0.02188 0.02194 0.02200 Eigenvalues --- 0.02205 0.02216 0.02218 0.02240 0.02270 Eigenvalues --- 0.02273 0.02285 0.02307 0.02338 0.02490 Eigenvalues --- 0.02514 0.02798 0.02862 0.03081 0.04104 Eigenvalues --- 0.04887 0.05238 0.05383 0.05636 0.05714 Eigenvalues --- 0.05775 0.05866 0.06738 0.07176 0.07395 Eigenvalues --- 0.07902 0.08186 0.08907 0.09283 0.12527 Eigenvalues --- 0.14289 0.15011 0.15537 0.15970 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16012 0.16020 Eigenvalues --- 0.16039 0.16051 0.16113 0.16281 0.17373 Eigenvalues --- 0.17682 0.20245 0.20508 0.21476 0.22085 Eigenvalues --- 0.22528 0.22774 0.23101 0.23730 0.24110 Eigenvalues --- 0.24261 0.24683 0.24923 0.25002 0.25278 Eigenvalues --- 0.25525 0.25943 0.26667 0.26932 0.28006 Eigenvalues --- 0.28620 0.29432 0.30320 0.31328 0.31738 Eigenvalues --- 0.32674 0.33862 0.34088 0.34343 0.34563 Eigenvalues --- 0.34578 0.34742 0.35014 0.35126 0.35296 Eigenvalues --- 0.35465 0.35486 0.35550 0.35618 0.35687 Eigenvalues --- 0.35714 0.35850 0.35939 0.36321 0.36635 Eigenvalues --- 0.37419 0.40164 0.41455 0.42347 0.42687 Eigenvalues --- 0.43155 0.43562 0.44485 0.45957 0.46301 Eigenvalues --- 0.46579 0.46922 0.47279 0.47606 0.47742 Eigenvalues --- 0.48212 0.49574 0.50325 0.51283 0.52309 Eigenvalues --- 0.52937 0.53401 0.55485 0.56557 0.60516 Eigenvalues --- 0.63872 0.66296 1.30163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.98616023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23422 0.76578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 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1.98876 -0.00000 -0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 -0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 -0.00000 0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 0.00000 -0.00000 0.00000 2.07627 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 0.00000 2.06694 A52 2.12470 0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 -0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 0.00000 2.21843 A57 1.92127 0.00000 0.00000 -0.00000 0.00000 1.92127 A58 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 0.00000 2.13453 A63 2.11801 0.00000 -0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 -0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07702 0.00000 -0.00000 0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 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0.00000 -0.82039 D7 1.30180 0.00000 -0.00000 0.00000 0.00000 1.30180 D8 3.02893 -0.00000 -0.00000 -0.00000 -0.00000 3.02892 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 -0.00000 -0.00000 -0.00000 -0.00000 -1.02003 D11 1.05718 -0.00000 -0.00000 -0.00000 -0.00000 1.05717 D12 3.12665 -0.00000 -0.00000 -0.00000 -0.00000 3.12664 D13 1.96619 -0.00000 -0.00000 -0.00001 -0.00001 1.96618 D14 -2.23979 -0.00000 -0.00000 -0.00001 -0.00001 -2.23980 D15 -0.17032 -0.00000 -0.00000 -0.00001 -0.00001 -0.17033 D16 -0.01991 0.00000 -0.00000 -0.00000 -0.00000 -0.01991 D17 3.12876 -0.00000 -0.00000 0.00000 0.00000 3.12876 D18 -3.01902 0.00000 0.00000 0.00000 0.00001 -3.01901 D19 0.12965 -0.00000 0.00000 0.00000 0.00001 0.12966 D20 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D21 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13485 -0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 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 0.000009 0.000004 NO Predicted change in Energy=-7.133107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551641 2.612942 2 9 0 -3.555107 -0.922816 1.741019 3 9 0 -6.939248 -0.986349 -1.489709 4 8 0 -0.783659 0.305908 -1.222771 5 7 0 -2.202673 2.004554 0.783905 6 7 0 1.568934 -1.037416 0.238786 7 7 0 -1.993812 2.742344 -0.326024 8 7 0 -3.828371 3.466520 0.764709 9 7 0 8.696022 0.782036 -1.730455 10 6 0 -1.506524 -0.179901 -0.117317 11 6 0 -0.867711 -1.538429 0.290347 12 6 0 -1.386803 0.833845 1.046055 13 6 0 -2.976338 -0.397633 -0.489751 14 6 0 -0.783182 -2.491315 -0.904672 15 6 0 0.498406 -1.350261 0.899356 16 6 0 -3.934560 -0.763546 0.453681 17 6 0 -3.420667 -0.238461 -1.802996 18 6 0 2.668660 -0.933046 1.066940 19 6 0 -5.270121 -0.967444 0.153954 20 6 0 -4.752572 -0.434092 -2.157537 21 6 0 -3.305269 2.438805 1.412654 22 6 0 2.415555 -1.174316 2.389867 23 6 0 -5.652253 -0.795303 -1.167882 24 6 0 3.973399 -0.574189 0.479869 25 6 0 -2.992472 3.607960 -0.292956 26 6 0 5.157651 -0.666656 1.223324 27 6 0 4.033526 -0.131407 -0.847781 28 6 0 6.374795 -0.316696 0.660800 29 6 0 5.246260 0.219558 -1.421620 30 6 0 6.420274 0.128618 -0.665922 31 6 0 7.680874 0.490553 -1.255554 32 1 0 -1.519937 -1.970044 1.056762 33 1 0 -0.342310 1.143739 1.130177 34 1 0 -1.717423 0.407340 1.992966 35 1 0 -0.124241 -2.073178 -1.666317 36 1 0 -1.773020 -2.650708 -1.338316 37 1 0 -0.383648 -3.455784 -0.584236 38 1 0 -1.025749 1.241055 -1.342327 39 1 0 -2.695430 0.037650 -2.559351 40 1 0 -5.980281 -1.247170 0.921816 41 1 0 -5.094455 -0.311538 -3.178037 42 1 0 -3.673195 1.985826 2.322818 43 1 0 3.094758 -1.143881 3.228895 44 1 0 -3.114157 4.364730 -1.054507 45 1 0 5.135033 -1.025819 2.246395 46 1 0 3.116507 -0.064164 -1.421055 47 1 0 7.289146 -0.391436 1.238428 48 1 0 5.289841 0.564414 -2.448593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739893 4.679107 0.000000 4 O 4.531804 4.239662 6.295432 0.000000 5 N 4.975179 3.363725 6.045657 2.987599 0.000000 6 N 2.561260 5.340940 8.682135 3.078207 4.876039 7 N 5.885880 4.488174 6.301956 2.864410 1.349036 8 N 7.044491 4.504901 5.881156 4.817657 2.186460 9 N 9.345424 12.847093 15.736798 9.505198 11.251582 10 C 3.802654 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115369 6.351138 2.387083 3.818173 12 C 3.569620 2.875827 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953378 4.140464 6.364302 2.815252 5.007902 15 C 1.744671 4.161979 7.820406 2.981611 4.308589 16 C 5.224517 1.351514 3.585325 3.725909 3.281899 17 C 6.219249 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260173 9.942393 4.323920 5.695567 19 C 6.535734 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593589 21 C 5.819583 3.386848 5.775915 4.225309 1.341499 22 C 1.715362 6.011078 10.129105 5.047492 5.832011 23 C 7.479775 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641364 11.096620 5.128659 6.699717 25 C 7.008947 4.998154 6.173891 4.080068 2.086701 26 C 4.698798 8.731883 12.401520 6.498340 7.842372 27 C 4.972762 8.057020 11.024734 4.851508 6.790796 28 C 6.074041 10.006859 13.503217 7.428253 8.886862 29 C 6.290232 9.421856 12.245222 6.033815 7.971019 30 C 6.756129 10.315382 13.431255 7.227597 8.942949 31 C 8.189864 11.714279 14.696395 8.466610 10.204709 32 H 2.789597 2.388893 6.068039 3.304290 4.042030 33 H 3.266874 3.868572 7.410848 2.536358 2.078907 34 H 3.216435 2.282515 6.429529 3.350099 2.061162 35 H 4.400102 4.970323 6.903383 2.508309 5.191470 36 H 4.818933 3.955218 5.429818 3.119898 5.134188 37 H 3.892186 4.677702 7.063561 3.836413 5.915738 38 H 5.159652 4.537291 6.320800 0.973346 2.547339 39 H 6.418623 4.489401 4.494741 2.348037 3.910099 40 H 6.953092 2.580265 2.608275 5.832339 4.986287 41 H 8.325533 5.190410 2.590189 4.773602 5.424359 42 H 5.676772 2.968608 5.834063 4.872652 2.128624 43 H 2.451553 6.817870 11.089243 6.079583 6.629735 44 H 7.964960 5.997295 6.592023 4.683329 3.127458 45 H 4.424565 8.705433 12.639157 6.988528 8.072420 46 H 4.904317 7.432795 10.098185 3.922699 6.118424 47 H 6.775133 10.868891 14.499788 8.468410 9.800101 48 H 7.116332 9.899384 12.364260 6.201360 8.286181 6 7 8 9 10 6 N 0.000000 7 N 5.224821 0.000000 8 N 7.049322 2.253827 0.000000 9 N 7.614702 10.958457 13.049625 0.000000 10 C 3.212567 2.969936 4.411953 10.373981 0.000000 11 C 2.488154 4.469119 5.834384 10.046550 1.555593 12 C 3.590220 2.427638 3.601581 10.458252 1.547724 13 C 4.647535 3.294180 4.151062 11.797243 1.531818 14 C 2.992285 5.402929 6.896072 10.062407 2.546721 15 C 1.296247 4.945919 6.476149 8.869245 2.534386 16 C 5.514493 4.082365 4.242814 12.910882 2.561648 17 C 5.450076 3.619746 4.526170 12.159804 2.551252 18 C 1.380626 6.098154 7.852320 6.862654 4.404754 19 C 6.839939 4.972636 4.702308 14.200874 3.854669 20 C 6.787326 4.588566 4.960690 13.510219 3.842387 21 C 6.100814 2.198877 1.322750 12.516189 3.526176 22 C 2.315741 6.492981 7.947648 7.761999 4.759993 23 C 7.360902 5.158281 5.022409 14.445674 4.320819 24 C 2.460518 6.874333 8.790681 5.387768 5.526450 25 C 6.532127 1.322009 1.355502 12.110868 4.072687 26 C 3.739741 8.072495 9.901618 4.831520 6.815092 27 C 2.841776 6.697722 8.795148 4.832428 5.588210 28 C 4.877892 8.964660 10.882468 3.509046 7.920819 29 C 4.226069 7.744896 9.882900 3.508934 6.889185 30 C 5.070861 8.817252 10.873041 2.595999 7.951747 31 C 6.474840 9.976680 12.058216 1.158023 9.281885 32 H 3.328665 4.933888 5.913577 10.941131 2.140853 33 H 3.033953 2.720940 4.204937 9.487122 2.159551 34 H 3.995574 3.302476 3.914499 11.065446 2.200596 35 H 2.751193 5.336752 7.093569 9.271106 2.809734 36 H 4.032198 5.491675 6.787316 11.024442 2.768889 37 H 3.215346 6.409063 7.848826 10.085303 3.494321 38 H 3.797858 2.055209 4.152948 9.740337 1.936726 39 H 5.212498 3.577063 4.908164 11.445800 2.724767 40 H 7.582953 5.776267 5.184041 15.051448 4.715226 41 H 7.523453 5.203283 5.605527 13.909301 4.717900 42 H 6.400242 3.226300 2.155050 13.071941 3.916516 43 H 3.358605 7.323506 8.675121 7.725184 5.770458 44 H 7.265475 2.101903 2.150913 12.360134 4.910853 45 H 4.092394 8.463854 10.135044 5.635983 7.100211 46 H 2.469266 5.932195 8.091639 5.651793 4.804742 47 H 5.842722 9.921764 11.777411 3.488639 8.902056 48 H 4.861379 7.893052 10.094023 3.487858 7.223533 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842069 4.493779 17 C 3.548181 3.661085 1.395485 3.583109 4.888552 18 C 3.670899 4.423699 5.880132 4.269739 2.216338 19 C 4.441379 4.372717 2.449588 4.855461 5.829072 20 C 4.722694 4.816541 2.436770 4.643048 6.144650 21 C 4.797880 2.528004 3.431141 6.003084 5.393370 22 C 3.914127 4.505160 6.161813 4.777069 2.434757 23 C 5.056730 5.074417 2.789001 5.162712 6.512454 24 C 4.939840 5.570897 7.019271 5.312004 3.585224 25 C 5.598229 3.473735 4.010457 6.515851 6.179950 26 C 6.159173 6.716606 8.316776 6.568960 4.720258 27 C 5.224669 5.822224 7.024048 5.364054 4.127368 28 C 7.354166 7.855862 9.421996 7.643056 5.971358 29 C 6.588018 7.103822 8.298218 6.631006 5.513019 30 C 7.537123 8.023631 9.412985 7.668822 6.301246 31 C 8.921036 9.361518 10.721544 8.980807 7.721404 32 H 1.095026 2.807069 2.642968 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189105 2.641991 34 H 2.721568 1.089888 2.897711 4.203726 3.032332 35 H 2.160379 4.171548 3.510870 1.090479 2.737330 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765763 3.750081 39 H 3.734349 3.917319 2.133454 3.576356 4.908109 40 H 5.159647 5.044413 3.426063 5.647459 6.479546 41 H 5.603599 5.735987 3.423553 5.339166 6.998869 42 H 4.941867 2.860904 3.751937 6.230061 5.527927 43 H 4.948928 5.362889 7.158451 5.825837 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334179 6.887199 8.583441 6.863102 4.839224 46 H 4.579994 5.212759 6.172624 4.622260 3.727306 47 H 8.291487 8.764155 10.409937 8.611901 6.866474 48 H 7.059687 7.540738 8.549403 6.971569 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767487 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401571 4.185867 6.868531 4.128862 4.805672 22 C 6.651429 7.246890 1.368359 8.006979 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910269 7.745734 1.475051 9.257620 9.116913 25 C 4.533769 4.154338 7.383662 5.130471 4.786731 26 C 9.125241 9.106564 2.508086 10.486775 10.473625 27 C 8.098383 7.515909 2.484279 9.394694 8.888340 28 C 10.321113 10.100866 3.778925 11.674093 11.479334 29 C 9.421821 8.687396 3.763702 10.699798 10.047162 30 C 10.453328 9.913214 4.266679 11.770254 11.286011 31 C 11.807310 11.138913 5.704639 13.108804 12.500365 32 H 2.765817 3.845695 4.315068 3.985492 4.810487 33 H 4.123063 4.471047 3.658275 5.449168 5.722676 34 H 2.942120 4.210395 4.678876 4.230090 5.210260 35 H 4.552808 3.775088 4.070736 5.569211 4.934505 36 H 3.383030 2.957973 5.335179 4.158121 3.802925 37 H 4.575413 4.589121 4.290358 5.533027 5.540162 38 H 3.962985 2.852510 4.917310 5.013084 4.166520 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655860 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334821 4.693993 7.093389 3.996992 5.205251 43 H 7.566887 8.281937 2.213608 8.913899 9.544529 44 H 5.408041 4.673708 8.124527 5.877128 5.189390 45 H 9.248791 9.498290 2.735456 10.613621 10.840179 46 H 7.329483 6.550642 2.673134 8.580915 7.912121 47 H 11.257259 11.134350 4.655281 12.619155 12.511489 48 H 9.760955 8.771223 4.633783 10.983289 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836477 0.000000 23 C 4.756780 8.825574 0.000000 24 C 7.932668 2.536754 9.768170 0.000000 25 C 2.091380 7.701587 5.218109 8.161555 0.000000 26 C 9.016692 3.022851 11.071966 1.401331 9.327161 27 C 8.097745 3.766677 9.713781 1.400830 7.978430 28 C 10.092656 4.404630 12.174689 2.421930 10.200895 29 C 9.278298 4.948051 10.948604 2.421955 8.979524 30 C 10.209977 5.203197 12.118231 2.791769 10.042147 31 C 11.472156 6.616983 13.395276 4.229745 11.160875 32 H 4.769907 4.230656 4.837881 5.697189 5.924881 33 H 3.245938 3.816545 6.102168 4.690364 3.888579 34 H 2.642890 4.443047 5.188468 5.969783 4.134629 35 H 6.321154 4.869409 5.695640 4.862482 6.510622 36 H 5.984879 5.798555 4.303491 6.374877 6.461483 37 H 6.875291 4.678239 5.931021 5.331019 7.535734 38 H 3.771039 5.621909 5.057838 5.622009 3.251371 39 H 4.681268 7.217048 3.372359 7.354215 4.239327 40 H 4.580724 8.523529 2.163012 9.986188 5.828805 41 H 5.642696 9.388620 2.141469 9.781372 5.301367 42 H 1.081183 6.860311 4.882247 8.271671 3.152297 43 H 7.556104 1.079913 9.796089 2.941718 8.487508 44 H 3.135697 8.551166 5.751585 8.773863 1.080495 45 H 9.161738 2.727306 11.317066 2.161939 9.694150 46 H 7.452112 4.030744 8.802830 2.146602 7.216420 47 H 10.967326 5.068589 13.169406 3.406316 11.137862 48 H 9.607210 5.890279 11.100382 3.406658 9.083316 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391602 33 H 5.791008 4.968527 6.890043 6.212720 7.070289 34 H 7.000889 6.436886 8.233036 7.758063 8.565599 35 H 6.182776 4.661277 7.123074 5.844553 6.977061 36 H 7.650664 6.348502 8.708098 7.583908 8.677951 37 H 6.461618 5.534651 7.555167 6.775339 7.690771 38 H 6.961060 5.265405 7.823501 6.355143 7.558988 39 H 8.745030 6.945279 9.631402 8.024834 9.310715 40 H 11.157124 10.229992 12.392813 11.561929 12.577260 41 H 11.162606 9.422451 12.094644 10.502260 11.793789 42 H 9.285923 8.598193 10.441552 9.833473 10.689242 43 H 2.916434 4.304147 4.247116 5.302379 5.277112 44 H 9.946162 8.446736 10.719059 9.338832 10.440355 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395823 3.329841 0.000000 34 H 9.944234 2.562700 1.782589 0.000000 35 H 8.225647 3.061660 4.268078 4.699100 0.000000 36 H 9.962454 2.502749 4.747444 4.522410 1.777525 37 H 9.003375 2.488263 4.908823 4.831631 1.774765 38 H 8.739341 4.038688 2.567067 3.506803 3.449903 39 H 10.467698 4.299871 4.513670 4.670841 3.444433 40 H 13.942302 4.520555 6.127527 4.696459 6.455534 41 H 12.944047 5.784578 6.577342 6.217749 5.485590 42 H 11.998145 4.678496 3.636798 2.534850 6.706995 43 H 6.619224 5.166829 4.631550 5.204891 5.932002 44 H 11.470935 6.865009 4.778154 5.186414 7.124645 45 H 4.587410 6.826084 5.996183 7.005307 6.638241 46 H 4.600929 5.591831 4.464440 5.936727 3.820830 47 H 2.674192 8.951254 7.785088 9.073348 8.137820 48 H 2.673171 8.067470 6.698084 8.297822 6.072984 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962859 4.800760 0.000000 39 H 3.093386 4.631361 2.391059 0.000000 40 H 4.977867 6.202296 5.988739 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205805 6.991653 4.582241 5.346680 4.211617 43 H 6.842895 5.655455 6.600194 8.272006 9.364273 44 H 7.148116 8.296823 3.768505 4.600381 6.604085 45 H 7.950573 6.661310 7.481502 9.248909 11.196147 46 H 5.532136 4.945143 4.343741 5.923233 9.467846 47 H 9.688486 8.460739 8.857923 10.691071 13.300760 48 H 7.839242 7.199048 6.447352 8.003392 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128398 0.000000 43 H 10.430953 7.511406 0.000000 44 H 5.504402 4.168696 9.340393 0.000000 45 H 11.600737 9.309174 2.267592 10.392454 0.000000 46 H 8.400481 8.019919 4.773709 7.653145 4.295278 47 H 13.147819 11.269436 4.703299 11.666506 2.461430 48 H 10.446673 10.252940 6.322225 9.328078 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552985940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3441 3134. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000707 -0.000003171 -0.000001946 2 9 0.000000435 -0.000002429 -0.000000159 3 9 -0.000000289 0.000001280 0.000000514 4 8 -0.000000356 0.000001398 0.000000692 5 7 0.000000005 -0.000001178 0.000002980 6 7 0.000000079 -0.000000219 -0.000001522 7 7 -0.000000281 0.000000290 0.000003739 8 7 0.000000015 -0.000001246 0.000005221 9 7 -0.000000468 0.000002768 -0.000000937 10 6 0.000000035 -0.000000048 0.000000249 11 6 0.000000132 -0.000000406 -0.000001560 12 6 0.000000254 -0.000001479 0.000001425 13 6 -0.000000134 0.000000404 0.000000261 14 6 -0.000000025 0.000001011 -0.000002783 15 6 0.000000398 -0.000001041 -0.000001725 16 6 0.000000236 -0.000000862 0.000000089 17 6 -0.000000415 0.000001935 0.000000628 18 6 0.000000218 -0.000001136 -0.000001699 19 6 0.000000049 -0.000000616 0.000000140 20 6 -0.000000422 0.000002270 0.000000689 21 6 0.000000030 -0.000001917 0.000003995 22 6 0.000000665 -0.000002788 -0.000001789 23 6 -0.000000209 0.000000974 0.000000419 24 6 0.000000168 -0.000000303 -0.000001533 25 6 -0.000000353 0.000000045 0.000005304 26 6 0.000000397 -0.000001143 -0.000001875 27 6 -0.000000230 0.000001326 -0.000001027 28 6 0.000000164 -0.000000336 -0.000001778 29 6 -0.000000298 0.000002116 -0.000000798 30 6 -0.000000136 0.000001289 -0.000001214 31 6 -0.000000335 0.000002074 -0.000001105 32 1 0.000000402 -0.000001436 -0.000001968 33 1 0.000000169 -0.000001396 0.000001599 34 1 0.000000413 -0.000002613 0.000001009 35 1 -0.000000231 0.000002012 -0.000002393 36 1 -0.000000093 0.000001476 -0.000002713 37 1 0.000000133 0.000000672 -0.000004034 38 1 -0.000000393 0.000001564 0.000001877 39 1 -0.000000593 0.000002889 0.000000798 40 1 0.000000308 -0.000001603 -0.000000015 41 1 -0.000000723 0.000003478 0.000000921 42 1 0.000000374 -0.000003150 0.000003397 43 1 0.000000836 -0.000003725 -0.000002018 44 1 -0.000000568 0.000001009 0.000006181 45 1 0.000000585 -0.000002378 -0.000002357 46 1 -0.000000345 0.000001945 -0.000000683 47 1 0.000000311 -0.000000983 -0.000002074 48 1 -0.000000620 0.000003375 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001693 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 0.000000029 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= 2.50D-11 DEPred=-7.13D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00095 0.00242 0.00360 0.00491 0.00602 Eigenvalues --- 0.00936 0.00965 0.01326 0.01499 0.01512 Eigenvalues --- 0.01630 0.01849 0.01969 0.02092 0.02113 Eigenvalues --- 0.02148 0.02157 0.02187 0.02194 0.02199 Eigenvalues --- 0.02205 0.02216 0.02217 0.02240 0.02268 Eigenvalues --- 0.02273 0.02285 0.02307 0.02331 0.02486 Eigenvalues --- 0.02509 0.02782 0.02855 0.03035 0.04100 Eigenvalues --- 0.04879 0.05212 0.05319 0.05609 0.05639 Eigenvalues --- 0.05722 0.05863 0.06702 0.07072 0.07144 Eigenvalues --- 0.07865 0.08173 0.08872 0.09288 0.12417 Eigenvalues --- 0.14098 0.14825 0.15296 0.15965 0.15998 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16021 Eigenvalues --- 0.16045 0.16054 0.16112 0.16289 0.17305 Eigenvalues --- 0.17769 0.19982 0.20459 0.21255 0.22070 Eigenvalues --- 0.22477 0.22768 0.23087 0.23740 0.24111 Eigenvalues --- 0.24262 0.24618 0.24925 0.25005 0.25249 Eigenvalues --- 0.25548 0.25924 0.26599 0.27009 0.27920 Eigenvalues --- 0.28572 0.29401 0.30233 0.31323 0.31628 Eigenvalues --- 0.32564 0.33804 0.34096 0.34355 0.34559 Eigenvalues --- 0.34578 0.34682 0.34996 0.35113 0.35292 Eigenvalues --- 0.35467 0.35486 0.35542 0.35622 0.35674 Eigenvalues --- 0.35710 0.35857 0.35941 0.36308 0.36646 Eigenvalues --- 0.37460 0.40198 0.41552 0.42341 0.42741 Eigenvalues --- 0.43003 0.43411 0.44464 0.46009 0.46218 Eigenvalues --- 0.46551 0.46899 0.47324 0.47586 0.47690 Eigenvalues --- 0.48221 0.49506 0.50210 0.51279 0.52246 Eigenvalues --- 0.52942 0.53312 0.55411 0.56576 0.60693 Eigenvalues --- 0.63774 0.66333 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.16838798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86708 0.13292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 -0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 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-3.13882 D115 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 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 0.000006 0.000004 NO Predicted change in Energy=-2.371253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551646 2.612940 2 9 0 -3.555106 -0.922815 1.741019 3 9 0 -6.939251 -0.986346 -1.489704 4 8 0 -0.783660 0.305904 -1.222775 5 7 0 -2.202669 2.004552 0.783901 6 7 0 1.568933 -1.037418 0.238785 7 7 0 -1.993812 2.742339 -0.326030 8 7 0 -3.828358 3.466528 0.764716 9 7 0 8.696020 0.782044 -1.730449 10 6 0 -1.506524 -0.179904 -0.117320 11 6 0 -0.867712 -1.538432 0.290344 12 6 0 -1.386800 0.833843 1.046051 13 6 0 -2.976339 -0.397635 -0.489752 14 6 0 -0.783182 -2.491318 -0.904676 15 6 0 0.498404 -1.350265 0.899353 16 6 0 -3.934560 -0.763545 0.453682 17 6 0 -3.420670 -0.238463 -1.802997 18 6 0 2.668658 -0.933048 1.066940 19 6 0 -5.270122 -0.967441 0.153957 20 6 0 -4.752575 -0.434093 -2.157535 21 6 0 -3.305257 2.438811 1.412659 22 6 0 2.415552 -1.174320 2.389866 23 6 0 -5.652256 -0.795302 -1.167879 24 6 0 3.973397 -0.574189 0.479869 25 6 0 -2.992467 3.607961 -0.292956 26 6 0 5.157648 -0.666650 1.223327 27 6 0 4.033525 -0.131411 -0.847782 28 6 0 6.374793 -0.316689 0.660804 29 6 0 5.246259 0.219557 -1.421619 30 6 0 6.420273 0.128622 -0.665919 31 6 0 7.680873 0.490559 -1.255549 32 1 0 -1.519939 -1.970048 1.056757 33 1 0 -0.342307 1.143736 1.130171 34 1 0 -1.717419 0.407338 1.992962 35 1 0 -0.124241 -2.073180 -1.666320 36 1 0 -1.773019 -2.650711 -1.338321 37 1 0 -0.383647 -3.455787 -0.584241 38 1 0 -1.025751 1.241051 -1.342331 39 1 0 -2.695433 0.037646 -2.559352 40 1 0 -5.980281 -1.247166 0.921820 41 1 0 -5.094460 -0.311540 -3.178035 42 1 0 -3.673179 1.985836 2.322827 43 1 0 3.094754 -1.143885 3.228895 44 1 0 -3.114154 4.364730 -1.054508 45 1 0 5.135030 -1.025810 2.246399 46 1 0 3.116507 -0.064171 -1.421057 47 1 0 7.289143 -0.391425 1.238434 48 1 0 5.289841 0.564410 -2.448593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531806 4.239663 6.295431 0.000000 5 N 4.975179 3.363724 6.045657 2.987598 0.000000 6 N 2.561260 5.340938 8.682136 3.078209 4.876035 7 N 5.885881 4.488172 6.301951 2.864408 1.349036 8 N 7.044488 4.504905 5.881169 4.817661 2.186460 9 N 9.345424 12.847090 15.736800 9.505198 11.251573 10 C 3.802654 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818173 12 C 3.569619 2.875827 6.369683 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826882 14 C 3.953378 4.140468 6.364306 2.815250 5.007903 15 C 1.744671 4.161978 7.820406 2.981613 4.308587 16 C 5.224515 1.351514 3.585325 3.725909 3.281898 17 C 6.219248 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260170 9.942393 4.323922 5.695563 19 C 6.535731 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593589 21 C 5.819579 3.386853 5.775927 4.225312 1.341499 22 C 1.715362 6.011075 10.129104 5.047494 5.832008 23 C 7.479773 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641361 11.096620 5.128661 6.699712 25 C 7.008946 4.998154 6.173894 4.080070 2.086701 26 C 4.698799 8.731879 12.401521 6.498340 7.842365 27 C 4.972762 8.057018 11.024736 4.851509 6.790791 28 C 6.074041 10.006855 13.503218 7.428253 8.886853 29 C 6.290232 9.421854 12.245224 6.033815 7.971014 30 C 6.756129 10.315379 13.431256 7.227598 8.942942 31 C 8.189864 11.714276 14.696397 8.466610 10.204701 32 H 2.789597 2.388894 6.068037 3.304289 4.042031 33 H 3.266875 3.868572 7.410848 2.536358 2.078907 34 H 3.216432 2.282515 6.429529 3.350099 2.061162 35 H 4.400102 4.970326 6.903388 2.508307 5.191469 36 H 4.818933 3.955224 5.429823 3.119896 5.134189 37 H 3.892186 4.677706 7.063564 3.836411 5.915738 38 H 5.159654 4.537291 6.320799 0.973346 2.547339 39 H 6.418623 4.489401 4.494742 2.348036 3.910100 40 H 6.953089 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424359 42 H 5.676766 2.968618 5.834080 4.872657 2.128624 43 H 2.451553 6.817866 11.089241 6.079585 6.629732 44 H 7.964960 5.997294 6.592024 4.683330 3.127457 45 H 4.424565 8.705429 12.639157 6.988528 8.072411 46 H 4.904317 7.432794 10.098188 3.922700 6.118422 47 H 6.775133 10.868887 14.499788 8.468410 9.800091 48 H 7.116332 9.899382 12.364263 6.201360 8.286177 6 7 8 9 10 6 N 0.000000 7 N 5.224819 0.000000 8 N 7.049319 2.253827 0.000000 9 N 7.614702 10.958452 13.049611 0.000000 10 C 3.212566 2.969935 4.411958 10.373979 0.000000 11 C 2.488154 4.469118 5.834388 10.046550 1.555593 12 C 3.590217 2.427639 3.601582 10.458245 1.547724 13 C 4.647536 3.294176 4.151070 11.797243 1.531818 14 C 2.992285 5.402927 6.896079 10.062409 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514493 4.082361 4.242822 12.910880 2.561648 17 C 5.450077 3.619742 4.526182 12.159805 2.551252 18 C 1.380626 6.098153 7.852314 6.862654 4.404753 19 C 6.839940 4.972631 4.702318 14.200874 3.854669 20 C 6.787328 4.588562 4.960703 13.510222 3.842386 21 C 6.100810 2.198877 1.322750 12.516176 3.526180 22 C 2.315741 6.492981 7.947641 7.761999 4.759993 23 C 7.360903 5.158277 5.022422 14.445675 4.320819 24 C 2.460518 6.874331 8.790672 5.387768 5.526449 25 C 6.532126 1.322009 1.355502 12.110859 4.072689 26 C 3.739742 8.072490 9.901606 4.831520 6.815090 27 C 2.841776 6.697721 8.795142 4.832428 5.588209 28 C 4.877893 8.964655 10.882454 3.509046 7.920817 29 C 4.226068 7.744894 9.882893 3.508934 6.889184 30 C 5.070861 8.817248 10.873029 2.595999 7.951746 31 C 6.474840 9.976675 12.058203 1.158023 9.281883 32 H 3.328665 4.933887 5.913581 10.941131 2.140853 33 H 3.033948 2.720942 4.204935 9.487113 2.159551 34 H 3.995569 3.302476 3.914498 11.065438 2.200596 35 H 2.751193 5.336749 7.093574 9.271107 2.809733 36 H 4.032198 5.491672 6.787326 11.024443 2.768889 37 H 3.215346 6.409061 7.848832 10.085305 3.494321 38 H 3.797859 2.055207 4.152952 9.740336 1.936726 39 H 5.212500 3.577060 4.908175 11.445803 2.724766 40 H 7.582953 5.776263 5.184050 15.051446 4.715226 41 H 7.523454 5.203279 5.605541 13.909305 4.717900 42 H 6.400237 3.226300 2.155050 13.071926 3.916521 43 H 3.358605 7.323506 8.675112 7.725184 5.770458 44 H 7.265474 2.101903 2.150913 12.360127 4.910854 45 H 4.092395 8.463849 10.135029 5.635983 7.100209 46 H 2.469265 5.932196 8.091637 5.651793 4.804742 47 H 5.842722 9.921758 11.777395 3.488639 8.902054 48 H 4.861379 7.893050 10.094018 3.487858 7.223532 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842073 4.493778 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423695 5.880132 4.269739 2.216338 19 C 4.441379 4.372717 2.449588 4.855465 5.829071 20 C 4.722694 4.816541 2.436769 4.643050 6.144650 21 C 4.797883 2.528004 3.431149 6.003090 5.393369 22 C 3.914127 4.505157 6.161812 4.777069 2.434757 23 C 5.056730 5.074417 2.789001 5.162715 6.512454 24 C 4.939840 5.570891 7.019271 5.312004 3.585224 25 C 5.598230 3.473735 4.010460 6.515853 6.179950 26 C 6.159174 6.716599 8.316775 6.568963 4.720258 27 C 5.224669 5.822220 7.024049 5.364053 4.127368 28 C 7.354166 7.855855 9.421995 7.643058 5.971359 29 C 6.588018 7.103817 8.298218 6.631005 5.513019 30 C 7.537123 8.023625 9.412985 7.668823 6.301246 31 C 8.921036 9.361511 10.721543 8.980808 7.721404 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189104 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032330 35 H 2.160379 4.171546 3.510873 1.090479 2.737330 36 H 2.170091 4.239872 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722552 38 H 3.227403 2.449601 2.686443 3.765761 3.750082 39 H 3.734348 3.917319 2.133453 3.576355 4.908109 40 H 5.159648 5.044413 3.426063 5.647463 6.479545 41 H 5.603598 5.735987 3.423553 5.339168 6.998870 42 H 4.941872 2.860904 3.751949 6.230070 5.527925 43 H 4.948928 5.362886 7.158449 5.825837 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037706 45 H 6.334180 6.887192 8.583439 6.863106 4.839225 46 H 4.579993 5.212756 6.172625 4.622258 3.727305 47 H 8.291488 8.764147 10.409936 8.611904 6.866475 48 H 7.059686 7.540733 8.549404 6.971567 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767488 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401580 4.185877 6.868524 4.128872 4.805684 22 C 6.651427 7.246890 1.368359 8.006977 8.521082 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910268 7.745735 1.475051 9.257619 9.116914 25 C 4.533770 4.154342 7.383659 5.130473 4.786736 26 C 9.125239 9.106564 2.508086 10.486774 10.473626 27 C 8.098382 7.515911 2.484279 9.394695 8.888343 28 C 10.321111 10.100867 3.778926 11.674092 11.479335 29 C 9.421820 8.687399 3.763702 10.699799 10.047165 30 C 10.453326 9.913216 4.266679 11.770254 11.286013 31 C 11.807308 11.138914 5.704639 13.108804 12.500367 32 H 2.765817 3.845693 4.315068 3.985492 4.810485 33 H 4.123062 4.471048 3.658270 5.449168 5.722676 34 H 2.942119 4.210395 4.678870 4.230090 5.210260 35 H 4.552811 3.775090 4.070737 5.569215 4.934509 36 H 3.383036 2.957974 5.335180 4.158127 3.802928 37 H 4.575416 4.589122 4.290359 5.533031 5.540164 38 H 3.962984 2.852510 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334834 4.694005 7.093380 3.997008 5.205266 43 H 7.566884 8.281937 2.213608 8.913896 9.544528 44 H 5.408041 4.673711 8.124525 5.877128 5.189393 45 H 9.248789 9.498290 2.735456 10.613619 10.840180 46 H 7.329483 6.550644 2.673134 8.580916 7.912124 47 H 11.257256 11.134351 4.655281 12.619153 12.511490 48 H 9.760955 8.771225 4.633783 10.983290 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756792 8.825573 0.000000 24 C 7.932659 2.536754 9.768171 0.000000 25 C 2.091380 7.701585 5.218112 8.161550 0.000000 26 C 9.016679 3.022851 11.071966 1.401331 9.327153 27 C 8.097738 3.766677 9.713783 1.400830 7.978427 28 C 10.092642 4.404630 12.174689 2.421930 10.200886 29 C 9.278290 4.948051 10.948606 2.421955 8.979520 30 C 10.209965 5.203197 12.118232 2.791769 10.042139 31 C 11.472143 6.616983 13.395277 4.229745 11.160867 32 H 4.769913 4.230656 4.837879 5.697189 5.924883 33 H 3.245936 3.816543 6.102169 4.690358 3.888579 34 H 2.642890 4.443043 5.188468 5.969777 4.134629 35 H 6.321159 4.869409 5.695645 4.862483 6.510623 36 H 5.984888 5.798555 4.303495 6.374877 6.461487 37 H 6.875297 4.678239 5.931024 5.331020 7.535736 38 H 3.771042 5.621910 5.057837 5.622009 3.251373 39 H 4.681278 7.217049 3.372359 7.354217 4.239332 40 H 4.580732 8.523525 2.163012 9.986187 5.828806 41 H 5.642708 9.388620 2.141469 9.781374 5.301372 42 H 1.081183 6.860301 4.882264 8.271659 3.152297 43 H 7.556095 1.079913 9.796087 2.941719 8.487504 44 H 3.135697 8.551165 5.751586 8.773859 1.080495 45 H 9.161723 2.727306 11.317065 2.161939 9.694141 46 H 7.452109 4.030744 8.802833 2.146602 7.216421 47 H 10.967310 5.068590 13.169406 3.406316 11.137851 48 H 9.607203 5.890280 11.100384 3.406658 9.083314 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805642 6.152140 8.075714 7.531146 8.391602 33 H 5.790999 4.968521 6.890034 6.212713 7.070281 34 H 7.000881 6.436881 8.233028 7.758057 8.565591 35 H 6.182778 4.661276 7.123076 5.844553 6.977062 36 H 7.650666 6.348501 8.708100 7.583907 8.677952 37 H 6.461621 5.534650 7.555170 6.775338 7.690773 38 H 6.961059 5.265406 7.823500 6.355143 7.558988 39 H 8.745032 6.945281 9.631404 8.024837 9.310717 40 H 11.157122 10.229991 12.392811 11.561929 12.577259 41 H 11.162608 9.422454 12.094646 10.502264 11.793792 42 H 9.285908 8.598185 10.441536 9.833463 10.689228 43 H 2.916433 4.304148 4.247116 5.302379 5.277113 44 H 9.946156 8.446735 10.719052 9.338830 10.440349 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395815 3.329843 0.000000 34 H 9.944226 2.562702 1.782589 0.000000 35 H 8.225648 3.061660 4.268075 4.699099 0.000000 36 H 9.962454 2.502749 4.747443 4.522411 1.777525 37 H 9.003376 2.488264 4.908821 4.831631 1.774765 38 H 8.739340 4.038688 2.567067 3.506803 3.449901 39 H 10.467700 4.299868 4.513670 4.670840 3.444433 40 H 13.942301 4.520555 6.127527 4.696459 6.455538 41 H 12.944050 5.784575 6.577342 6.217749 5.485593 42 H 11.998129 4.678503 3.636794 2.534850 6.707001 43 H 6.619224 5.166829 4.631548 5.204886 5.932003 44 H 11.470929 6.865010 4.778154 5.186414 7.124645 45 H 4.587410 6.826086 5.996175 7.005298 6.638244 46 H 4.600929 5.591830 4.464437 5.936724 3.820827 47 H 2.674192 8.951255 7.785079 9.073339 8.137823 48 H 2.673170 8.067469 6.698078 8.297817 6.072982 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800759 0.000000 39 H 3.093384 4.631359 2.391059 0.000000 40 H 4.977874 6.202301 5.988738 4.955757 0.000000 41 H 4.459623 6.229431 4.725965 2.502005 4.297544 42 H 6.205818 6.991661 4.582244 5.346691 4.211632 43 H 6.842895 5.655456 6.600196 8.272006 9.364269 44 H 7.148118 8.296825 3.768506 4.600385 6.604085 45 H 7.950576 6.661314 7.481501 9.248910 11.196145 46 H 5.532134 4.945139 4.343743 5.923236 9.467846 47 H 9.688489 8.460743 8.857922 10.691073 13.300757 48 H 7.839241 7.199046 6.447352 8.003396 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128413 0.000000 43 H 10.430953 7.511393 0.000000 44 H 5.504405 4.168697 9.340391 0.000000 45 H 11.600738 9.309157 2.267590 10.392446 0.000000 46 H 8.400485 8.019915 4.773710 7.653147 4.295278 47 H 13.147821 11.269417 4.703299 11.666497 2.461430 48 H 10.446678 10.252932 6.322226 9.328077 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552270432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2420 926. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1344 232. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003151 -0.000001986 2 9 0.000000480 -0.000002432 -0.000000149 3 9 -0.000000256 0.000001270 0.000000517 4 8 -0.000000307 0.000001389 0.000000680 5 7 0.000000141 -0.000001180 0.000003092 6 7 0.000000057 -0.000000218 -0.000001516 7 7 -0.000000210 0.000000540 0.000003839 8 7 -0.000000092 -0.000001406 0.000005135 9 7 -0.000000468 0.000002725 -0.000000968 10 6 0.000000005 -0.000000012 0.000000189 11 6 0.000000201 -0.000000439 -0.000001557 12 6 0.000000262 -0.000001544 0.000001451 13 6 -0.000000031 0.000000383 0.000000276 14 6 -0.000000024 0.000001041 -0.000002759 15 6 0.000000359 -0.000001051 -0.000001671 16 6 0.000000146 -0.000000881 0.000000096 17 6 -0.000000433 0.000001935 0.000000585 18 6 0.000000256 -0.000001131 -0.000001705 19 6 0.000000073 -0.000000627 0.000000164 20 6 -0.000000465 0.000002258 0.000000703 21 6 -0.000000160 -0.000001840 0.000003901 22 6 0.000000630 -0.000002772 -0.000001819 23 6 -0.000000219 0.000000988 0.000000383 24 6 0.000000187 -0.000000308 -0.000001496 25 6 -0.000000302 -0.000000007 0.000005302 26 6 0.000000418 -0.000001138 -0.000001879 27 6 -0.000000185 0.000001370 -0.000001060 28 6 0.000000175 -0.000000341 -0.000001869 29 6 -0.000000245 0.000002129 -0.000000794 30 6 -0.000000152 0.000001270 -0.000001234 31 6 -0.000000426 0.000002097 -0.000001013 32 1 0.000000389 -0.000001433 -0.000001949 33 1 0.000000178 -0.000001411 0.000001587 34 1 0.000000404 -0.000002586 0.000001037 35 1 -0.000000240 0.000002000 -0.000002394 36 1 -0.000000118 0.000001481 -0.000002728 37 1 0.000000120 0.000000665 -0.000004033 38 1 -0.000000411 0.000001561 0.000001875 39 1 -0.000000607 0.000002914 0.000000790 40 1 0.000000305 -0.000001611 -0.000000026 41 1 -0.000000715 0.000003483 0.000000923 42 1 0.000000387 -0.000003189 0.000003390 43 1 0.000000851 -0.000003741 -0.000002000 44 1 -0.000000566 0.000001014 0.000006190 45 1 0.000000582 -0.000002402 -0.000002336 46 1 -0.000000350 0.000001967 -0.000000684 47 1 0.000000296 -0.000001009 -0.000002067 48 1 -0.000000632 0.000003380 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000071 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= 5.00D-12 DEPred=-2.37D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00218 0.00283 0.00472 0.00631 Eigenvalues --- 0.00944 0.00971 0.01321 0.01510 0.01526 Eigenvalues --- 0.01630 0.01851 0.01980 0.02091 0.02113 Eigenvalues --- 0.02148 0.02157 0.02189 0.02194 0.02200 Eigenvalues --- 0.02205 0.02216 0.02218 0.02240 0.02265 Eigenvalues --- 0.02273 0.02285 0.02308 0.02334 0.02482 Eigenvalues --- 0.02510 0.02789 0.02859 0.03103 0.04096 Eigenvalues --- 0.04885 0.05233 0.05341 0.05596 0.05655 Eigenvalues --- 0.05720 0.05891 0.06674 0.07073 0.07257 Eigenvalues --- 0.07891 0.08158 0.08914 0.09276 0.12517 Eigenvalues --- 0.14198 0.14998 0.15408 0.15968 0.15998 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16021 Eigenvalues --- 0.16049 0.16065 0.16112 0.16281 0.17362 Eigenvalues --- 0.17789 0.20242 0.20561 0.21369 0.22074 Eigenvalues --- 0.22511 0.22773 0.23013 0.23696 0.24106 Eigenvalues --- 0.24256 0.24591 0.24924 0.25008 0.25278 Eigenvalues --- 0.25579 0.25911 0.26684 0.26994 0.27961 Eigenvalues --- 0.28558 0.29362 0.30256 0.31405 0.31712 Eigenvalues --- 0.32636 0.33887 0.34092 0.34270 0.34565 Eigenvalues --- 0.34579 0.34677 0.35003 0.35127 0.35362 Eigenvalues --- 0.35467 0.35488 0.35551 0.35623 0.35684 Eigenvalues --- 0.35714 0.35868 0.35948 0.36292 0.36704 Eigenvalues --- 0.37237 0.40182 0.41504 0.42374 0.42739 Eigenvalues --- 0.43162 0.43520 0.44508 0.46001 0.46258 Eigenvalues --- 0.46546 0.46901 0.47330 0.47559 0.47680 Eigenvalues --- 0.48190 0.49587 0.50237 0.51020 0.52313 Eigenvalues --- 0.52951 0.53188 0.55300 0.56580 0.60724 Eigenvalues --- 0.63778 0.66313 1.30153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.66583140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27768235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53281 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 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D102 0.02123 -0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.883671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757153 -1.551627 2.612958 2 9 0 -3.555113 -0.922813 1.741022 3 9 0 -6.939237 -0.986347 -1.489722 4 8 0 -0.783650 0.305911 -1.222753 5 7 0 -2.202677 2.004560 0.783908 6 7 0 1.568936 -1.037411 0.238796 7 7 0 -1.993795 2.742358 -0.326012 8 7 0 -3.828415 3.466482 0.764654 9 7 0 8.696018 0.782023 -1.730477 10 6 0 -1.506521 -0.179896 -0.117303 11 6 0 -0.867708 -1.538422 0.290367 12 6 0 -1.386806 0.833854 1.046068 13 6 0 -2.976332 -0.397630 -0.489745 14 6 0 -0.783181 -2.491314 -0.904648 15 6 0 0.498409 -1.350252 0.899372 16 6 0 -3.934560 -0.763544 0.453683 17 6 0 -3.420655 -0.238455 -1.802992 18 6 0 2.668665 -0.933042 1.066946 19 6 0 -5.270119 -0.967442 0.153949 20 6 0 -4.752558 -0.434087 -2.157539 21 6 0 -3.305311 2.438779 1.412616 22 6 0 2.415565 -1.174306 2.389874 23 6 0 -5.652245 -0.795300 -1.167889 24 6 0 3.973402 -0.574188 0.479868 25 6 0 -2.992479 3.607947 -0.292979 26 6 0 5.157663 -0.666704 1.223304 27 6 0 4.033518 -0.131361 -0.847767 28 6 0 6.374806 -0.316747 0.660774 29 6 0 5.246250 0.219602 -1.421611 30 6 0 6.420273 0.128613 -0.665933 31 6 0 7.680872 0.490544 -1.255570 32 1 0 -1.519934 -1.970034 1.056784 33 1 0 -0.342314 1.143751 1.130191 34 1 0 -1.717429 0.407352 1.992980 35 1 0 -0.124242 -2.073181 -1.666296 36 1 0 -1.773020 -2.650709 -1.338290 37 1 0 -0.383647 -3.455782 -0.584208 38 1 0 -1.025736 1.241060 -1.342309 39 1 0 -2.695415 0.037657 -2.559343 40 1 0 -5.980283 -1.247170 0.921806 41 1 0 -5.094437 -0.311531 -3.178040 42 1 0 -3.673258 1.985788 2.322766 43 1 0 3.094771 -1.143867 3.228900 44 1 0 -3.114155 4.364716 -1.054532 45 1 0 5.135053 -1.025906 2.246361 46 1 0 3.116492 -0.064080 -1.421025 47 1 0 7.289164 -0.391526 1.238385 48 1 0 5.289823 0.564494 -2.448572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444245 0.000000 3 F 8.739906 4.679108 0.000000 4 O 4.531799 4.239662 6.295431 0.000000 5 N 4.975186 3.363728 6.045653 2.987597 0.000000 6 N 2.561260 5.340944 8.682131 3.078198 4.876043 7 N 5.885878 4.488187 6.301972 2.864414 1.349037 8 N 7.044507 4.504875 5.881080 4.817632 2.186461 9 N 9.345423 12.847100 15.736782 9.505187 11.251590 10 C 3.802656 2.863918 5.661122 1.407328 2.463466 11 C 2.834568 3.115368 6.351139 2.387083 3.818173 12 C 3.569625 2.875829 6.369682 2.406256 1.450836 13 C 4.989728 2.363710 4.129305 2.416635 2.826880 14 C 3.953377 4.140455 6.364296 2.815255 5.007901 15 C 1.744671 4.161985 7.820408 2.981605 4.308592 16 C 5.224530 1.351514 3.585324 3.725909 3.281900 17 C 6.219253 3.611988 3.610803 2.754416 3.634094 18 C 2.535089 6.260183 9.942393 4.323911 5.695576 19 C 6.535748 2.337101 2.342641 4.862627 4.317273 20 C 7.373158 4.107494 2.352134 4.144111 4.593583 21 C 5.819602 3.386821 5.775852 4.225289 1.341500 22 C 1.715362 6.011094 10.129113 5.047484 5.832022 23 C 7.479787 3.588313 1.340308 4.991882 4.852654 24 C 3.981170 7.641373 11.096615 5.128649 6.699727 25 C 7.008952 4.998150 6.173866 4.080055 2.086702 26 C 4.698799 8.731900 12.401519 6.498336 7.842405 27 C 4.972760 8.057019 11.024721 4.851488 6.790777 28 C 6.074041 10.006875 13.503212 7.428248 8.886892 29 C 6.290230 9.421855 12.245206 6.033796 7.971004 30 C 6.756128 10.315389 13.431243 7.227586 8.942958 31 C 8.189863 11.714286 14.696382 8.466600 10.204718 32 H 2.789600 2.388891 6.068046 3.304290 4.042029 33 H 3.266877 3.868575 7.410847 2.536355 2.078907 34 H 3.216446 2.282522 6.429533 3.350100 2.061163 35 H 4.400101 4.970315 6.903372 2.508312 5.191470 36 H 4.818933 3.955204 5.429810 3.119905 5.134186 37 H 3.892185 4.677694 7.063556 3.836415 5.915737 38 H 5.159644 4.537293 6.320804 0.973346 2.547337 39 H 6.418625 4.489401 4.494741 2.348037 3.910093 40 H 6.953110 2.580267 2.608273 5.832340 4.986289 41 H 8.325539 5.190410 2.590189 4.773601 5.424352 42 H 5.676799 2.968559 5.833975 4.872629 2.128624 43 H 2.451553 6.817888 11.089253 6.079574 6.629746 44 H 7.964962 5.997294 6.592004 4.683316 3.127458 45 H 4.424566 8.705457 12.639160 6.988529 8.072470 46 H 4.904313 7.432784 10.098167 3.922667 6.118379 47 H 6.775135 10.868912 14.499786 8.468409 9.800144 48 H 7.116329 9.899377 12.364239 6.201336 8.286149 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049324 2.253827 0.000000 9 N 7.614702 10.958446 13.049653 0.000000 10 C 3.212565 2.969944 4.411928 10.373979 0.000000 11 C 2.488153 4.469125 5.834363 10.046549 1.555593 12 C 3.590227 2.427638 3.601580 10.458262 1.547725 13 C 4.647532 3.294193 4.151014 11.797235 1.531817 14 C 2.992283 5.402937 6.896039 10.062403 2.546721 15 C 1.296247 4.945918 6.476147 8.869244 2.534385 16 C 5.514494 4.082382 4.242769 12.910880 2.561648 17 C 5.450069 3.619758 4.526105 12.159787 2.551252 18 C 1.380626 6.098150 7.852339 6.862653 4.404753 19 C 6.839939 4.972653 4.702250 14.200869 3.854669 20 C 6.787320 4.588580 4.960613 13.510200 3.842386 21 C 6.100822 2.198877 1.322750 12.516221 3.526153 22 C 2.315741 6.492977 7.947675 7.761997 4.759995 23 C 7.360899 5.158298 5.022336 14.445660 4.320819 24 C 2.460518 6.874327 8.790704 5.387767 5.526449 25 C 6.532124 1.322008 1.355503 12.110872 4.072676 26 C 3.739738 8.072511 9.901676 4.831520 6.815098 27 C 2.841780 6.697686 8.795133 4.832427 5.588200 28 C 4.877890 8.964673 10.882524 3.509045 7.920824 29 C 4.226071 7.744862 9.882891 3.508933 6.889176 30 C 5.070860 8.817242 10.873066 2.595999 7.951745 31 C 6.474839 9.976670 12.058242 1.158023 9.281883 32 H 3.328665 4.933893 5.913554 10.941130 2.140853 33 H 3.033962 2.720930 4.204949 9.487135 2.159550 34 H 3.995584 3.302477 3.914501 11.065459 2.200599 35 H 2.751190 5.336760 7.093538 9.271100 2.809734 36 H 4.032195 5.491686 6.787271 11.024437 2.768889 37 H 3.215344 6.409070 7.848795 10.085298 3.494320 38 H 3.797847 2.055212 4.152927 9.740323 1.936727 39 H 5.212489 3.577072 4.908103 11.445779 2.724767 40 H 7.582955 5.776285 5.183989 15.051447 4.715227 41 H 7.523444 5.203296 5.605446 13.909276 4.717900 42 H 6.400254 3.226300 2.155050 13.071986 3.916486 43 H 3.358605 7.323500 8.675157 7.725182 5.770460 44 H 7.265467 2.101903 2.150914 12.360129 4.910844 45 H 4.092388 8.463888 10.135126 5.635984 7.100222 46 H 2.469273 5.932132 8.091588 5.651793 4.804722 47 H 5.842718 9.921789 11.777488 3.488638 8.902065 48 H 4.861383 7.893000 10.093989 3.487857 7.223519 11 12 13 14 15 11 C 0.000000 12 C 2.543274 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530754 3.902102 3.060322 0.000000 15 C 1.507505 2.888923 3.861472 2.489776 0.000000 16 C 3.167441 3.064906 1.393609 3.842061 4.493782 17 C 3.548183 3.661083 1.395485 3.583108 4.888551 18 C 3.670898 4.423709 5.880131 4.269735 2.216338 19 C 4.441379 4.372718 2.449589 4.855452 5.829075 20 C 4.722696 4.816540 2.436770 4.643046 6.144650 21 C 4.797862 2.528003 3.431095 6.003055 5.393372 22 C 3.914128 4.505169 6.161817 4.777067 2.434757 23 C 5.056731 5.074418 2.789002 5.162706 6.512456 24 C 4.939839 5.570907 7.019269 5.312000 3.585225 25 C 5.598219 3.473734 4.010439 6.515836 6.179947 26 C 6.159169 6.716634 8.316779 6.568943 4.720256 27 C 5.224672 5.822214 7.024036 5.364067 4.127370 28 C 7.354162 7.855887 9.421997 7.643041 5.971357 29 C 6.588020 7.103815 8.298206 6.631016 5.513021 30 C 7.537121 8.023641 9.412979 7.668818 6.301246 31 C 8.921034 9.361527 10.721537 8.980803 7.721404 32 H 1.095026 2.807067 2.642972 2.159110 2.117220 33 H 2.859264 1.092738 3.455155 4.189108 2.641996 34 H 2.721571 1.089888 2.897715 4.203728 3.032341 35 H 2.160379 4.171551 3.510864 1.090479 2.737329 36 H 2.170091 4.239871 2.691534 1.092352 3.443503 37 H 2.162282 4.697351 4.010391 1.092020 2.722552 38 H 3.227402 2.449599 2.686447 3.765766 3.750074 39 H 3.734352 3.917317 2.133454 3.576360 4.908107 40 H 5.159648 5.044416 3.426064 5.647450 6.479551 41 H 5.603601 5.735985 3.423553 5.339166 6.998868 42 H 4.941842 2.860903 3.751879 6.230022 5.527931 43 H 4.948928 5.362898 7.158456 5.825835 3.494337 44 H 6.457734 4.456820 4.797700 7.243001 7.037701 45 H 6.334172 6.887239 8.583448 6.863074 4.839220 46 H 4.580000 5.212728 6.172604 4.622290 3.727310 47 H 8.291482 8.764189 10.409942 8.611879 6.866472 48 H 7.059691 7.540719 8.549386 6.971588 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633807 6.767482 0.000000 19 C 1.383883 2.789543 7.991185 0.000000 20 C 2.756110 1.392099 8.106837 2.428026 0.000000 21 C 3.401526 4.185812 6.868555 4.128808 4.805610 22 C 6.651439 7.246890 1.368359 8.006990 8.521085 23 C 2.362402 2.386089 8.616902 1.386690 1.385394 24 C 7.910272 7.745725 1.475051 9.257621 9.116904 25 C 4.533757 4.154309 7.383666 5.130456 4.786700 26 C 9.125251 9.106558 2.508086 10.486782 10.473619 27 C 8.098376 7.515892 2.484279 9.394686 8.888323 28 C 10.321121 10.100858 3.778925 11.674097 11.479325 29 C 9.421814 8.687377 3.763701 10.699789 10.047143 30 C 10.453327 9.913200 4.266678 11.770251 11.285995 31 C 11.807309 11.138897 5.704638 13.108800 12.500347 32 H 2.765821 3.845702 4.315069 3.985497 4.810495 33 H 4.123064 4.471044 3.658287 5.449169 5.722673 34 H 2.942126 4.210397 4.678890 4.230095 5.210262 35 H 4.552799 3.775082 4.070731 5.569201 4.934497 36 H 3.383018 2.957975 5.335176 4.158108 3.802924 37 H 4.575406 4.589122 4.290354 5.533020 5.540162 38 H 3.962988 2.852513 4.917298 5.013088 4.166524 39 H 3.354955 1.083641 6.547181 3.873148 2.148448 40 H 2.153606 3.872173 8.655868 1.082675 3.413323 41 H 3.839146 2.167405 8.869720 3.400475 1.083201 42 H 3.334753 4.693926 7.093422 3.996911 5.205171 43 H 7.566900 8.281938 2.213608 8.913913 9.544532 44 H 5.408034 4.673684 8.124526 5.877119 5.189364 45 H 9.248806 9.498288 2.735455 10.613633 10.840177 46 H 7.329468 6.550618 2.673133 8.580900 7.912099 47 H 11.257270 11.134345 4.655281 12.619163 12.511482 48 H 9.760942 8.771199 4.633783 10.983274 10.096102 21 22 23 24 25 21 C 0.000000 22 C 6.836508 0.000000 23 C 4.756719 8.825581 0.000000 24 C 7.932696 2.536754 9.768167 0.000000 25 C 2.091380 7.701597 5.218085 8.161560 0.000000 26 C 9.016751 3.022854 11.071967 1.401331 9.327195 27 C 8.097738 3.766673 9.713769 1.400830 7.978400 28 C 10.092713 4.404632 12.174686 2.421930 10.200927 29 C 9.278297 4.948048 10.948589 2.421955 8.979497 30 C 10.210006 5.203195 12.118221 2.791768 10.042150 31 C 11.472186 6.616982 13.395264 4.229744 11.160879 32 H 4.769886 4.230658 4.837888 5.697189 5.924873 33 H 3.245953 3.816555 6.102168 4.690378 3.888579 34 H 2.642893 4.443063 5.188472 5.969798 4.134630 35 H 6.321130 4.869405 5.695630 4.862477 6.510607 36 H 5.984838 5.798553 4.303483 6.374873 6.461465 37 H 6.875265 4.678235 5.931017 5.331015 7.535721 38 H 3.771022 5.621898 5.057842 5.621996 3.251358 39 H 4.681219 7.217044 3.372359 7.354202 4.239295 40 H 4.580676 8.523544 2.163012 9.986194 5.828794 41 H 5.642632 9.388620 2.141469 9.781359 5.301331 42 H 1.081183 6.860354 4.882162 8.271708 3.152297 43 H 7.556143 1.079913 9.796098 2.941718 8.487520 44 H 3.135697 8.551170 5.751567 8.773861 1.080495 45 H 9.161819 2.727313 11.317070 2.161938 9.694206 46 H 7.452072 4.030738 8.802812 2.146602 7.216357 47 H 10.967401 5.068593 13.169406 3.406316 11.137911 48 H 9.607187 5.890275 11.100362 3.406658 9.083266 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790871 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721642 3.722400 2.455585 2.455272 1.437976 32 H 6.805638 6.152144 8.075711 7.531149 8.391601 33 H 5.791042 4.968515 6.890074 6.212713 7.070301 34 H 7.000920 6.436882 8.233065 7.758061 8.565612 35 H 6.182757 4.661290 7.123057 5.844563 6.977055 36 H 7.650647 6.348513 8.708083 7.583916 8.677946 37 H 6.461592 5.534672 7.555145 6.775355 7.690767 38 H 6.961060 5.265374 7.823498 6.355114 7.558974 39 H 8.745020 6.945258 9.631390 8.024811 9.310696 40 H 11.157136 10.229987 12.392823 11.561924 12.577261 41 H 11.162595 9.422431 12.094629 10.502236 11.793768 42 H 9.285994 8.598197 10.441622 9.833483 10.689284 43 H 2.916440 4.304141 4.247120 5.302373 5.277110 44 H 9.946190 8.446698 10.719084 9.338795 10.440350 45 H 1.084519 3.404000 2.134005 3.875264 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150603 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395836 3.329839 0.000000 34 H 9.944247 2.562699 1.782590 0.000000 35 H 8.225642 3.061660 4.268084 4.699105 0.000000 36 H 9.962449 2.502749 4.747445 4.522409 1.777525 37 H 9.003371 2.488263 4.908826 4.831633 1.774765 38 H 8.739326 4.038688 2.567059 3.506802 3.449906 39 H 10.467677 4.299878 4.513666 4.670843 3.444431 40 H 13.942302 4.520560 6.127530 4.696465 6.455523 41 H 12.944023 5.784586 6.577337 6.217750 5.485583 42 H 11.998187 4.678465 3.636818 2.534854 6.706963 43 H 6.619221 5.166831 4.631559 5.204906 5.931999 44 H 11.470930 6.865002 4.778152 5.186415 7.124630 45 H 4.587410 6.826077 5.996232 7.005351 6.638211 46 H 4.600929 5.591837 4.464403 5.936705 3.820864 47 H 2.674191 8.951250 7.785130 9.073386 8.137796 48 H 2.673171 8.067474 6.698063 8.297810 6.073004 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962867 4.800762 0.000000 39 H 3.093395 4.631365 2.391062 0.000000 40 H 4.977853 6.202288 5.988743 4.955758 0.000000 41 H 4.459624 6.229432 4.725968 2.502004 4.297543 42 H 6.205750 6.991617 4.582222 5.346622 4.211540 43 H 6.842893 5.655452 6.600183 8.272002 9.364292 44 H 7.148101 8.296811 3.768493 4.600352 6.604080 45 H 7.950546 6.661267 7.481511 9.248902 11.196165 46 H 5.532162 4.945187 4.343690 5.923207 9.467834 47 H 9.688464 8.460706 8.857928 10.691060 13.300774 48 H 7.839260 7.199079 6.447313 8.003365 11.901969 41 42 43 44 45 41 H 0.000000 42 H 6.128318 0.000000 43 H 10.430954 7.511460 0.000000 44 H 5.504371 4.168697 9.340399 0.000000 45 H 11.600730 9.309268 2.267609 10.392504 0.000000 46 H 8.400458 8.019889 4.773700 7.653073 4.295278 47 H 13.147806 11.269525 4.703307 11.666549 2.461432 48 H 10.446645 10.252929 6.322218 9.328016 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894076 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7564936102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2355 2248. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 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 0.000000519 -0.000003256 -0.000001950 2 9 0.000000393 -0.000002410 -0.000000295 3 9 -0.000000466 0.000001262 0.000000419 4 8 -0.000000361 0.000001431 0.000000495 5 7 -0.000000815 -0.000001239 0.000002801 6 7 0.000000129 -0.000000384 -0.000001266 7 7 -0.000000115 -0.000000332 0.000003961 8 7 -0.000000048 -0.000001028 0.000005422 9 7 -0.000000523 0.000002791 -0.000000856 10 6 0.000000282 -0.000000028 0.000000525 11 6 0.000000038 -0.000000190 -0.000001504 12 6 0.000000413 -0.000001117 0.000001379 13 6 -0.000000521 0.000000310 0.000000391 14 6 -0.000000042 0.000000835 -0.000002811 15 6 0.000000525 -0.000000909 -0.000001928 16 6 0.000000544 -0.000000837 0.000000250 17 6 -0.000000467 0.000001959 0.000000546 18 6 0.000000360 -0.000001020 -0.000001575 19 6 -0.000000205 -0.000000580 -0.000000290 20 6 -0.000000482 0.000002258 0.000000589 21 6 0.000001033 -0.000002029 0.000003768 22 6 0.000000796 -0.000002784 -0.000001915 23 6 0.000000116 0.000000963 0.000000875 24 6 0.000000098 -0.000000344 -0.000001531 25 6 -0.000000549 0.000000181 0.000005408 26 6 0.000000275 -0.000001104 -0.000001993 27 6 -0.000000274 0.000001298 -0.000000995 28 6 -0.000000013 -0.000000373 -0.000001629 29 6 -0.000000386 0.000002036 -0.000000709 30 6 0.000000004 0.000001375 -0.000001250 31 6 -0.000000240 0.000002042 -0.000001298 32 1 0.000000366 -0.000001471 -0.000001925 33 1 0.000000116 -0.000001406 0.000001735 34 1 0.000000325 -0.000002713 0.000000884 35 1 -0.000000209 0.000002049 -0.000002408 36 1 -0.000000096 0.000001461 -0.000002706 37 1 0.000000148 0.000000675 -0.000004079 38 1 -0.000000373 0.000001607 0.000001857 39 1 -0.000000516 0.000002906 0.000000816 40 1 0.000000426 -0.000001607 0.000000061 41 1 -0.000000722 0.000003489 0.000000905 42 1 0.000000224 -0.000003115 0.000003272 43 1 0.000000849 -0.000003700 -0.000002078 44 1 -0.000000623 0.000001069 0.000006160 45 1 0.000000610 -0.000002366 -0.000002326 46 1 -0.000000278 0.000001937 -0.000000701 47 1 0.000000364 -0.000000977 -0.000002018 48 1 -0.000000629 0.000003389 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006160 RMS 0.000001701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000100 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= 6.18D-11 DEPred=-3.88D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00267 0.00382 0.00489 0.00636 Eigenvalues --- 0.00933 0.00966 0.01325 0.01505 0.01514 Eigenvalues --- 0.01628 0.01849 0.01981 0.02091 0.02112 Eigenvalues --- 0.02148 0.02157 0.02189 0.02194 0.02200 Eigenvalues --- 0.02205 0.02216 0.02217 0.02240 0.02265 Eigenvalues --- 0.02273 0.02285 0.02307 0.02332 0.02486 Eigenvalues --- 0.02510 0.02792 0.02858 0.03092 0.04100 Eigenvalues --- 0.04880 0.05246 0.05347 0.05606 0.05653 Eigenvalues --- 0.05721 0.05887 0.06353 0.07102 0.07239 Eigenvalues --- 0.07902 0.08158 0.08918 0.09259 0.12468 Eigenvalues --- 0.14114 0.14921 0.15514 0.15965 0.15998 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16021 Eigenvalues --- 0.16051 0.16073 0.16112 0.16292 0.17392 Eigenvalues --- 0.17803 0.20105 0.20561 0.21180 0.22075 Eigenvalues --- 0.22482 0.22774 0.23124 0.23761 0.24118 Eigenvalues --- 0.24266 0.24632 0.24929 0.25007 0.25275 Eigenvalues --- 0.25626 0.25929 0.26700 0.27012 0.27944 Eigenvalues --- 0.28528 0.29402 0.30211 0.31458 0.31646 Eigenvalues --- 0.32664 0.33848 0.34096 0.34373 0.34560 Eigenvalues --- 0.34578 0.34711 0.34994 0.35130 0.35378 Eigenvalues --- 0.35466 0.35487 0.35551 0.35622 0.35682 Eigenvalues --- 0.35710 0.35864 0.35950 0.36299 0.36725 Eigenvalues --- 0.37559 0.40182 0.41430 0.42375 0.42703 Eigenvalues --- 0.42971 0.43417 0.44481 0.46001 0.46229 Eigenvalues --- 0.46589 0.46926 0.47328 0.47608 0.47703 Eigenvalues --- 0.48222 0.49619 0.50166 0.51340 0.52326 Eigenvalues --- 0.52948 0.53331 0.55412 0.56579 0.60605 Eigenvalues --- 0.63929 0.66314 1.30256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.64849174D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01226988D-03 Quartic linear search produced a step of -0.80042. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53281 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87170 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A13 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95334 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 -0.00000 -0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00343 0.00000 -0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 -0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 -0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 -0.00000 0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 0.00000 2.13961 A56 2.21844 -0.00000 -0.00000 0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 -0.00000 0.00000 2.08527 A65 2.07991 0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 0.00000 0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 -0.00000 -0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A70 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07702 -0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 0.00000 2.07684 A74 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A79 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 -0.00000 -0.00000 0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 -0.00000 0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 0.00000 2.09180 A84 3.14165 -0.00000 -0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 -0.00000 0.00000 0.00623 D2 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 -0.00000 -0.00000 0.00000 0.00000 -0.00616 D4 3.12655 -0.00000 0.00000 0.00000 0.00000 3.12655 D5 -2.89925 0.00000 -0.00001 -0.00000 -0.00001 -2.89926 D6 -0.82038 -0.00000 -0.00001 -0.00000 -0.00001 -0.82039 D7 1.30180 -0.00000 -0.00000 -0.00000 -0.00001 1.30180 D8 3.02889 0.00000 0.00003 0.00000 0.00003 3.02892 D9 0.01409 0.00000 -0.00000 -0.00000 -0.00000 0.01409 D10 -1.02005 0.00000 0.00002 0.00000 0.00002 -1.02003 D11 1.05715 0.00000 0.00002 0.00000 0.00002 1.05717 D12 3.12662 0.00000 0.00002 0.00000 0.00002 3.12664 D13 1.96612 0.00000 0.00005 0.00001 0.00006 1.96618 D14 -2.23986 0.00000 0.00006 0.00001 0.00006 -2.23980 D15 -0.17039 0.00000 0.00006 0.00001 0.00006 -0.17033 D16 -0.01992 -0.00000 0.00000 0.00000 0.00000 -0.01991 D17 3.12876 -0.00000 -0.00000 -0.00000 -0.00000 3.12876 D18 -3.01898 -0.00000 -0.00003 -0.00000 -0.00003 -3.01902 D19 0.12969 -0.00000 -0.00003 -0.00001 -0.00004 0.12965 D20 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D21 3.14007 -0.00000 -0.00000 0.00000 -0.00000 3.14007 D22 -0.00058 0.00000 0.00000 -0.00000 0.00000 -0.00058 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D25 3.13225 -0.00000 0.00000 0.00000 0.00000 3.13225 D26 0.01606 0.00000 -0.00000 -0.00000 -0.00000 0.01606 D27 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13962 -0.00000 -0.00000 0.00000 -0.00000 3.13962 D30 -0.92776 0.00000 0.00001 -0.00000 0.00000 -0.92776 D31 1.22532 0.00000 0.00001 -0.00000 0.00000 1.22533 D32 -3.00831 0.00000 0.00001 -0.00000 0.00000 -3.00830 D33 -2.99383 0.00000 0.00001 -0.00001 0.00000 -2.99383 D34 -0.84075 0.00000 0.00001 -0.00001 0.00000 -0.84075 D35 1.20881 0.00000 0.00001 -0.00000 0.00000 1.20881 D36 1.16617 0.00000 0.00001 -0.00000 0.00000 1.16618 D37 -2.96393 0.00000 0.00001 -0.00000 0.00000 -2.96392 D38 -0.91437 0.00000 0.00001 -0.00000 0.00000 -0.91437 D39 1.29074 -0.00000 -0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 -0.00000 -0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 0.00000 -0.00000 -0.00000 -0.00000 -2.90089 D42 -2.94473 -0.00000 0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 -0.00000 -0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 0.00000 -0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 0.00000 -0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 0.00000 -0.00000 -0.00000 -0.00001 -2.91244 D47 1.25955 0.00000 -0.00000 -0.00000 -0.00001 1.25954 D48 -3.04227 0.00000 0.00000 -0.00000 0.00000 -3.04227 D49 0.10069 0.00000 0.00000 -0.00000 0.00000 0.10070 D50 1.18266 -0.00000 0.00000 -0.00000 0.00000 1.18266 D51 -1.95757 -0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93614 0.00000 0.00000 -0.00000 0.00000 -0.93614 D53 2.20682 0.00000 0.00000 0.00000 0.00001 2.20682 D54 1.10635 -0.00000 -0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 -0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 -0.00000 -0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 0.00000 -0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 0.00000 -0.00000 -0.00000 -0.00000 3.11955 D59 1.02711 -0.00000 -0.00000 -0.00000 -0.00000 1.02710 D60 -3.12855 0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D61 1.05354 0.00000 0.00000 -0.00000 -0.00000 1.05354 D62 -1.03890 -0.00000 -0.00000 -0.00000 -0.00000 -1.03891 D63 1.86195 -0.00000 -0.00000 0.00000 -0.00000 1.86195 D64 -1.28270 -0.00000 0.00000 -0.00000 -0.00000 -1.28270 D65 -2.25687 -0.00000 -0.00000 0.00000 -0.00000 -2.25687 D66 0.88167 0.00000 0.00000 -0.00000 -0.00000 0.88167 D67 -0.17295 -0.00000 -0.00000 -0.00000 -0.00000 -0.17295 D68 2.96559 0.00000 0.00000 -0.00000 -0.00000 2.96559 D69 0.00768 0.00000 -0.00000 0.00000 -0.00000 0.00768 D70 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13522 0.00000 -0.00000 -0.00000 -0.00000 -3.13522 D72 -0.00236 0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D73 3.14035 0.00000 -0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 0.00000 -0.00000 -0.00000 -0.00000 0.00757 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D77 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D78 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D79 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D82 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13887 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95668 -0.00000 -0.00004 -0.00000 -0.00004 -2.95672 D90 0.18499 -0.00000 -0.00004 -0.00000 -0.00004 0.18495 D91 0.19315 -0.00000 -0.00004 -0.00000 -0.00004 0.19311 D92 -2.94836 -0.00000 -0.00004 -0.00000 -0.00004 -2.94840 D93 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D94 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 -0.00000 -0.00000 0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 -0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 0.00000 -0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 -0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 -0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.567289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757146 -1.551634 2.612947 2 9 0 -3.555112 -0.922820 1.741017 3 9 0 -6.939242 -0.986358 -1.489722 4 8 0 -0.783657 0.305915 -1.222763 5 7 0 -2.202681 2.004556 0.783908 6 7 0 1.568935 -1.037410 0.238789 7 7 0 -1.993818 2.742347 -0.326019 8 7 0 -3.828381 3.466521 0.764709 9 7 0 8.696024 0.782019 -1.730466 10 6 0 -1.506525 -0.179897 -0.117312 11 6 0 -0.867709 -1.538423 0.290353 12 6 0 -1.386810 0.833848 1.046062 13 6 0 -2.976337 -0.397633 -0.489751 14 6 0 -0.783179 -2.491310 -0.904667 15 6 0 0.498407 -1.350254 0.899360 16 6 0 -3.934561 -0.763549 0.453678 17 6 0 -3.420662 -0.238460 -1.802997 18 6 0 2.668662 -0.933042 1.066942 19 6 0 -5.270121 -0.967450 0.153946 20 6 0 -4.752565 -0.434094 -2.157542 21 6 0 -3.305280 2.438806 1.412655 22 6 0 2.415559 -1.174312 2.389869 23 6 0 -5.652249 -0.795309 -1.167890 24 6 0 3.973401 -0.574188 0.479868 25 6 0 -2.992478 3.607962 -0.292953 26 6 0 5.157654 -0.666660 1.223321 27 6 0 4.033527 -0.131405 -0.847782 28 6 0 6.374799 -0.316705 0.660793 29 6 0 5.246261 0.219556 -1.421622 30 6 0 6.420276 0.128610 -0.665928 31 6 0 7.680876 0.490540 -1.255562 32 1 0 -1.519936 -1.970039 1.056767 33 1 0 -0.342318 1.143745 1.130189 34 1 0 -1.717434 0.407341 1.992970 35 1 0 -0.124241 -2.073171 -1.666312 36 1 0 -1.773017 -2.650706 -1.338310 37 1 0 -0.383642 -3.455778 -0.584231 38 1 0 -1.025750 1.241062 -1.342319 39 1 0 -2.695423 0.037654 -2.559349 40 1 0 -5.980282 -1.247180 0.921805 41 1 0 -5.094446 -0.311540 -3.178043 42 1 0 -3.673208 1.985825 2.322817 43 1 0 3.094763 -1.143878 3.228897 44 1 0 -3.114162 4.364733 -1.054504 45 1 0 5.135038 -1.025824 2.246391 46 1 0 3.116507 -0.064157 -1.421053 47 1 0 7.289151 -0.391450 1.238420 48 1 0 5.289840 0.564413 -2.448595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444237 0.000000 3 F 8.739898 4.679107 0.000000 4 O 4.531802 4.239663 6.295432 0.000000 5 N 4.975183 3.363726 6.045657 2.987598 0.000000 6 N 2.561260 5.340943 8.682133 3.078205 4.876044 7 N 5.885881 4.488176 6.301957 2.864409 1.349036 8 N 7.044496 4.504905 5.881161 4.817657 2.186460 9 N 9.345424 12.847101 15.736793 9.505198 11.251598 10 C 3.802655 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351138 2.387083 3.818173 12 C 3.569622 2.875827 6.369682 2.406257 1.450836 13 C 4.989724 2.363710 4.129305 2.416636 2.826881 14 C 3.953378 4.140460 6.364297 2.815254 5.007902 15 C 1.744671 4.161983 7.820407 2.981609 4.308591 16 C 5.224523 1.351514 3.585325 3.725909 3.281899 17 C 6.219250 3.611989 3.610803 2.754417 3.634099 18 C 2.535090 6.260179 9.942394 4.323919 5.695575 19 C 6.535740 2.337101 2.342641 4.862627 4.317274 20 C 7.373153 4.107494 2.352134 4.144111 4.593588 21 C 5.819589 3.386852 5.775918 4.225309 1.341499 22 C 1.715362 6.011087 10.129109 5.047491 5.832019 23 C 7.479780 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641371 11.096619 5.128658 6.699728 25 C 7.008949 4.998157 6.173895 4.080068 2.086701 26 C 4.698799 8.731891 12.401520 6.498339 7.842386 27 C 4.972762 8.057025 11.024731 4.851507 6.790805 28 C 6.074041 10.006867 13.503216 7.428253 8.886877 29 C 6.290232 9.421861 12.245217 6.033814 7.971031 30 C 6.756129 10.315389 13.431252 7.227597 8.942963 31 C 8.189864 11.714286 14.696391 8.466610 10.204724 32 H 2.789598 2.388893 6.068041 3.304290 4.042029 33 H 3.266873 3.868572 7.410849 2.536360 2.078908 34 H 3.216443 2.282514 6.429527 3.350099 2.061162 35 H 4.400102 4.970319 6.903375 2.508310 5.191469 36 H 4.818933 3.955212 5.429812 3.119902 5.134188 37 H 3.892185 4.677700 7.063558 3.836413 5.915738 38 H 5.159651 4.537292 6.320800 0.973346 2.547338 39 H 6.418623 4.489401 4.494741 2.348037 3.910098 40 H 6.953099 2.580265 2.608275 5.832340 4.986288 41 H 8.325535 5.190410 2.590189 4.773601 5.424358 42 H 5.676780 2.968612 5.834064 4.872653 2.128624 43 H 2.451553 6.817880 11.089248 6.079582 6.629745 44 H 7.964962 5.997298 6.592028 4.683328 3.127457 45 H 4.424565 8.705442 12.639159 6.988527 8.072434 46 H 4.904317 7.432798 10.098181 3.922697 6.118430 47 H 6.775134 10.868900 14.499787 8.468410 9.800117 48 H 7.116332 9.899388 12.364254 6.201359 8.286191 6 7 8 9 10 6 N 0.000000 7 N 5.224823 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958470 13.049642 0.000000 10 C 3.212568 2.969936 4.411954 10.373984 0.000000 11 C 2.488154 4.469119 5.834385 10.046549 1.555593 12 C 3.590226 2.427639 3.601582 10.458266 1.547724 13 C 4.647535 3.294180 4.151064 11.797243 1.531818 14 C 2.992283 5.402929 6.896073 10.062401 2.546721 15 C 1.296247 4.945920 6.476152 8.869244 2.534386 16 C 5.514494 4.082367 4.242818 12.910884 2.561648 17 C 5.450073 3.619746 4.526172 12.159799 2.551252 18 C 1.380626 6.098159 7.852328 6.862654 4.404755 19 C 6.839940 4.972637 4.702313 14.200875 3.854669 20 C 6.787324 4.588566 4.960692 13.510214 3.842386 21 C 6.100820 2.198877 1.322750 12.516207 3.526177 22 C 2.315741 6.492986 7.947657 7.761999 4.759995 23 C 7.360901 5.158282 5.022413 14.445670 4.320819 24 C 2.460518 6.874341 8.790692 5.387768 5.526452 25 C 6.532130 1.322008 1.355502 12.110883 4.072688 26 C 3.739741 8.072505 9.901633 4.831520 6.815095 27 C 2.841776 6.697729 8.795157 4.832427 5.588211 28 C 4.877892 8.964672 10.882484 3.509046 7.920822 29 C 4.226068 7.744905 9.882911 3.508933 6.889187 30 C 5.070860 8.817263 10.873055 2.595999 7.951750 31 C 6.474839 9.976692 12.058232 1.158023 9.281888 32 H 3.328664 4.933888 5.913578 10.941130 2.140853 33 H 3.033961 2.720941 4.204937 9.487140 2.159552 34 H 3.995582 3.302476 3.914499 11.065463 2.200596 35 H 2.751192 5.336752 7.093568 9.271100 2.809733 36 H 4.032197 5.491676 6.787317 11.024437 2.768890 37 H 3.215342 6.409063 7.848827 10.085291 3.494321 38 H 3.797858 2.055207 4.152948 9.740342 1.936726 39 H 5.212494 3.577063 4.908165 11.445794 2.724767 40 H 7.582954 5.776269 5.184046 15.051450 4.715227 41 H 7.523449 5.203284 5.605529 13.909292 4.717900 42 H 6.400249 3.226300 2.155050 13.071961 3.916516 43 H 3.358605 7.323511 8.675132 7.725185 5.770461 44 H 7.265476 2.101903 2.150913 12.360147 4.910853 45 H 4.092394 8.463864 10.135059 5.635983 7.100214 46 H 2.469266 5.932198 8.091644 5.651793 4.804743 47 H 5.842721 9.921777 11.777429 3.488639 8.902060 48 H 4.861379 7.893060 10.094033 3.487858 7.223534 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902101 3.060324 0.000000 15 C 1.507505 2.888922 3.861472 2.489776 0.000000 16 C 3.167441 3.064903 1.393609 3.842066 4.493780 17 C 3.548181 3.661084 1.395485 3.583106 4.888551 18 C 3.670899 4.423708 5.880133 4.269736 2.216338 19 C 4.441379 4.372717 2.449588 4.855456 5.829073 20 C 4.722694 4.816541 2.436770 4.643045 6.144649 21 C 4.797881 2.528004 3.431142 6.003084 5.393374 22 C 3.914127 4.505167 6.161816 4.777067 2.434757 23 C 5.056730 5.074417 2.789001 5.162708 6.512455 24 C 4.939839 5.570907 7.019273 5.312000 3.585224 25 C 5.598229 3.473735 4.010459 6.515851 6.179951 26 C 6.159173 6.716618 8.316778 6.568956 4.720258 27 C 5.224669 5.822234 7.024048 5.364051 4.127368 28 C 7.354165 7.855875 9.421998 7.643051 5.971358 29 C 6.588018 7.103833 8.298218 6.631002 5.513019 30 C 7.537122 8.023644 9.412986 7.668817 6.301246 31 C 8.921035 9.361531 10.721544 8.980801 7.721404 32 H 1.095026 2.807067 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189107 2.641994 34 H 2.721569 1.089888 2.897710 4.203726 3.032338 35 H 2.160379 4.171549 3.510866 1.090479 2.737330 36 H 2.170091 4.239871 2.691537 1.092352 3.443503 37 H 2.162283 4.697350 4.010392 1.092020 2.722551 38 H 3.227403 2.449602 2.686444 3.765764 3.750080 39 H 3.734349 3.917318 2.133454 3.576355 4.908107 40 H 5.159647 5.044413 3.426063 5.647454 6.479548 41 H 5.603598 5.735986 3.423553 5.339163 6.998868 42 H 4.941868 2.860904 3.751938 6.230061 5.527932 43 H 4.948928 5.362897 7.158454 5.825835 3.494337 44 H 6.457742 4.456822 4.797714 7.243014 7.037706 45 H 6.334179 6.887211 8.583443 6.863097 4.839224 46 H 4.579994 5.212766 6.172622 4.622259 3.727306 47 H 8.291486 8.764169 10.409940 8.611895 6.866474 48 H 7.059686 7.540748 8.549402 6.971565 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767486 0.000000 19 C 1.383884 2.789543 7.991184 0.000000 20 C 2.756110 1.392099 8.106840 2.428026 0.000000 21 C 3.401574 4.185868 6.868541 4.128865 4.805674 22 C 6.651434 7.246890 1.368359 8.006985 8.521084 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910272 7.745732 1.475051 9.257622 9.116910 25 C 4.533772 4.154340 7.383667 5.130475 4.786734 26 C 9.125246 9.106562 2.508086 10.486779 10.473623 27 C 8.098384 7.515905 2.484279 9.394695 8.888335 28 C 10.321118 10.100864 3.778926 11.674096 11.479331 29 C 9.421822 8.687392 3.763702 10.699798 10.047157 30 C 10.453330 9.913210 4.266679 11.770256 11.286006 31 C 11.807312 11.138909 5.704639 13.108805 12.500359 32 H 2.765819 3.845697 4.315069 3.985494 4.810489 33 H 4.123062 4.471048 3.658284 5.449168 5.722677 34 H 2.942117 4.210393 4.678888 4.230088 5.210258 35 H 4.552803 3.775082 4.070735 5.569205 4.934498 36 H 3.383025 2.957973 5.335177 4.158114 3.802922 37 H 4.575411 4.589120 4.290353 5.533024 5.540160 38 H 3.962985 2.852510 4.917311 5.013085 4.166520 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153606 3.872172 8.655864 1.082675 3.413324 41 H 3.839146 2.167405 8.869724 3.400475 1.083201 42 H 3.334823 4.693993 7.093400 3.996995 5.205251 43 H 7.566894 8.281938 2.213608 8.913906 9.544531 44 H 5.408044 4.673710 8.124530 5.877132 5.189393 45 H 9.248797 9.498289 2.735456 10.613626 10.840179 46 H 7.329483 6.550637 2.673134 8.580914 7.912115 47 H 11.257264 11.134349 4.655281 12.619158 12.511487 48 H 9.760955 8.771217 4.633783 10.983287 10.096120 21 22 23 24 25 21 C 0.000000 22 C 6.836487 0.000000 23 C 4.756783 8.825577 0.000000 24 C 7.932680 2.536755 9.768170 0.000000 25 C 2.091380 7.701593 5.218112 8.161563 0.000000 26 C 9.016708 3.022852 11.071967 1.401331 9.327172 27 C 8.097755 3.766677 9.713779 1.400830 7.978437 28 C 10.092674 4.404631 12.174688 2.421930 10.200908 29 C 9.278310 4.948051 10.948600 2.421955 8.979533 30 C 10.209993 5.203197 12.118229 2.791769 10.042159 31 C 11.472173 6.616983 13.395273 4.229744 11.160889 32 H 4.769908 4.230657 4.837883 5.697189 5.924882 33 H 3.245938 3.816551 6.102169 4.690378 3.888579 34 H 2.642890 4.443060 5.188466 5.969797 4.134629 35 H 6.321154 4.869408 5.695633 4.862480 6.510621 36 H 5.984879 5.798553 4.303485 6.374874 6.461485 37 H 6.875292 4.678235 5.931018 5.331012 7.535735 38 H 3.771039 5.621909 5.057838 5.622011 3.251370 39 H 4.681269 7.217046 3.372359 7.354211 4.239327 40 H 4.580727 8.523536 2.163012 9.986192 5.828809 41 H 5.642697 9.388620 2.141469 9.781367 5.301369 42 H 1.081183 6.860324 4.882248 8.271684 3.152297 43 H 7.556116 1.079913 9.796094 2.941719 8.487515 44 H 3.135697 8.551171 5.751589 8.773869 1.080495 45 H 9.161754 2.727307 11.317068 2.161939 9.694161 46 H 7.452118 4.030744 8.802826 2.146602 7.216423 47 H 10.967345 5.068590 13.169406 3.406316 11.137877 48 H 9.607221 5.890279 11.100377 3.406658 9.083324 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152140 8.075713 7.531146 8.391601 33 H 5.791022 4.968540 6.890059 6.212735 7.070305 34 H 7.000906 6.436899 8.233054 7.758076 8.565615 35 H 6.182772 4.661275 7.123069 5.844550 6.977056 36 H 7.650660 6.348499 8.708093 7.583904 8.677946 37 H 6.461608 5.534645 7.555156 6.775331 7.690761 38 H 6.961063 5.265407 7.823504 6.355146 7.558992 39 H 8.745026 6.945273 9.631398 8.024828 9.310709 40 H 11.157129 10.229993 12.392818 11.561930 12.577263 41 H 11.162602 9.422444 12.094638 10.502252 11.793782 42 H 9.285941 8.598205 10.441571 9.833487 10.689260 43 H 2.916435 4.304147 4.247117 5.302379 5.277113 44 H 9.946172 8.446741 10.719071 9.338840 10.440365 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395840 3.329839 0.000000 34 H 9.944251 2.562698 1.782590 0.000000 35 H 8.225642 3.061660 4.268082 4.699101 0.000000 36 H 9.962448 2.502748 4.747446 4.522407 1.777525 37 H 9.003364 2.488264 4.908824 4.831631 1.774765 38 H 8.739345 4.038688 2.567069 3.506803 3.449903 39 H 10.467691 4.299872 4.513672 4.670840 3.444427 40 H 13.942304 4.520556 6.127527 4.696457 6.455527 41 H 12.944038 5.784580 6.577342 6.217747 5.485583 42 H 11.998163 4.678497 3.636797 2.534850 6.706995 43 H 6.619224 5.166830 4.631557 5.204905 5.932001 44 H 11.470947 6.865010 4.778154 5.186414 7.124643 45 H 4.587410 6.826084 5.996196 7.005324 6.638238 46 H 4.600929 5.591831 4.464452 5.936737 3.820829 47 H 2.674192 8.951254 7.785105 9.073367 8.137815 48 H 2.673170 8.067469 6.698099 8.297835 6.072980 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962863 4.800761 0.000000 39 H 3.093389 4.631360 2.391059 0.000000 40 H 4.977859 6.202293 5.988739 4.955757 0.000000 41 H 4.459620 6.229428 4.725965 2.502005 4.297544 42 H 6.205804 6.991654 4.582241 5.346680 4.211620 43 H 6.842893 5.655450 6.600195 8.272005 9.364282 44 H 7.148118 8.296824 3.768504 4.600381 6.604090 45 H 7.950569 6.661300 7.481505 9.248906 11.196154 46 H 5.532135 4.945139 4.343741 5.923227 9.467845 47 H 9.688481 8.460727 8.857927 10.691066 13.300766 48 H 7.839239 7.199041 6.447354 8.003385 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128398 0.000000 43 H 10.430954 7.511421 0.000000 44 H 5.504405 4.168697 9.340399 0.000000 45 H 11.600734 9.309193 2.267593 10.392464 0.000000 46 H 8.400474 8.019926 4.773709 7.653146 4.295278 47 H 13.147814 11.269457 4.703301 11.666520 2.461430 48 H 10.446664 10.252952 6.322226 9.328084 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7548088733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-90576.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 -0.000001 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 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2528 2090. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000700 -0.000003209 -0.000002022 2 9 0.000000430 -0.000002404 -0.000000211 3 9 -0.000000326 0.000001294 0.000000518 4 8 -0.000000353 0.000001413 0.000000672 5 7 0.000000040 -0.000001069 0.000003199 6 7 0.000000142 -0.000000231 -0.000001497 7 7 -0.000000258 0.000000114 0.000003820 8 7 0.000000034 -0.000001226 0.000005269 9 7 -0.000000501 0.000002804 -0.000000911 10 6 0.000000016 -0.000000082 0.000000299 11 6 0.000000115 -0.000000337 -0.000001561 12 6 0.000000140 -0.000001429 0.000001390 13 6 -0.000000232 0.000000363 0.000000218 14 6 -0.000000029 0.000000960 -0.000002796 15 6 0.000000400 -0.000001081 -0.000001658 16 6 0.000000211 -0.000000887 0.000000112 17 6 -0.000000363 0.000001929 0.000000691 18 6 0.000000186 -0.000001146 -0.000001672 19 6 0.000000113 -0.000000580 0.000000139 20 6 -0.000000476 0.000002260 0.000000674 21 6 0.000000168 -0.000002058 0.000003795 22 6 0.000000693 -0.000002757 -0.000001801 23 6 -0.000000164 0.000000977 0.000000435 24 6 0.000000193 -0.000000303 -0.000001538 25 6 -0.000000478 0.000000143 0.000005273 26 6 0.000000393 -0.000001155 -0.000001910 27 6 -0.000000242 0.000001336 -0.000001032 28 6 0.000000100 -0.000000334 -0.000001689 29 6 -0.000000350 0.000002083 -0.000000800 30 6 -0.000000148 0.000001311 -0.000001228 31 6 -0.000000238 0.000002064 -0.000001153 32 1 0.000000412 -0.000001428 -0.000001948 33 1 0.000000168 -0.000001414 0.000001548 34 1 0.000000454 -0.000002593 0.000000993 35 1 -0.000000221 0.000002020 -0.000002394 36 1 -0.000000094 0.000001478 -0.000002712 37 1 0.000000131 0.000000670 -0.000004042 38 1 -0.000000383 0.000001565 0.000001872 39 1 -0.000000578 0.000002879 0.000000788 40 1 0.000000309 -0.000001591 -0.000000014 41 1 -0.000000724 0.000003478 0.000000903 42 1 0.000000388 -0.000003105 0.000003397 43 1 0.000000826 -0.000003714 -0.000002042 44 1 -0.000000577 0.000001022 0.000006165 45 1 0.000000585 -0.000002367 -0.000002352 46 1 -0.000000326 0.000001918 -0.000000687 47 1 0.000000329 -0.000000954 -0.000002058 48 1 -0.000000614 0.000003371 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001692 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 0.000000065 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= -5.41D-11 DEPred=-5.57D-11 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00106 0.00266 0.00390 0.00490 0.00650 Eigenvalues --- 0.00946 0.00966 0.01318 0.01506 0.01517 Eigenvalues --- 0.01629 0.01851 0.01984 0.02093 0.02115 Eigenvalues --- 0.02148 0.02157 0.02188 0.02195 0.02200 Eigenvalues --- 0.02205 0.02216 0.02222 0.02240 0.02269 Eigenvalues --- 0.02274 0.02285 0.02308 0.02333 0.02500 Eigenvalues --- 0.02516 0.02799 0.02855 0.03146 0.04101 Eigenvalues --- 0.04894 0.05247 0.05308 0.05598 0.05646 Eigenvalues --- 0.05722 0.05876 0.06314 0.07123 0.07177 Eigenvalues --- 0.07888 0.08154 0.08887 0.09276 0.12397 Eigenvalues --- 0.14287 0.14996 0.15467 0.15966 0.15998 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16021 Eigenvalues --- 0.16051 0.16062 0.16113 0.16290 0.17330 Eigenvalues --- 0.17907 0.20246 0.20503 0.21414 0.22088 Eigenvalues --- 0.22511 0.22777 0.23096 0.23754 0.24119 Eigenvalues --- 0.24275 0.24622 0.24930 0.25009 0.25261 Eigenvalues --- 0.25647 0.25914 0.26677 0.27039 0.28010 Eigenvalues --- 0.28579 0.29368 0.30245 0.31489 0.31708 Eigenvalues --- 0.32659 0.33856 0.34098 0.34348 0.34563 Eigenvalues --- 0.34579 0.34709 0.34998 0.35109 0.35376 Eigenvalues --- 0.35467 0.35488 0.35555 0.35624 0.35685 Eigenvalues --- 0.35712 0.35865 0.35952 0.36299 0.36747 Eigenvalues --- 0.37456 0.40187 0.41512 0.42375 0.42759 Eigenvalues --- 0.43118 0.43522 0.44480 0.46004 0.46244 Eigenvalues --- 0.46563 0.46893 0.47328 0.47576 0.47676 Eigenvalues --- 0.48199 0.49545 0.50205 0.51267 0.52349 Eigenvalues --- 0.52951 0.53262 0.55372 0.56584 0.60712 Eigenvalues --- 0.63836 0.66327 1.30195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-8.19596223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05620001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 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-0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09984 A71 2.07702 0.00000 0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 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-0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.471665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551664 2.612935 2 9 0 -3.555106 -0.922816 1.741019 3 9 0 -6.939254 -0.986322 -1.489701 4 8 0 -0.783658 0.305903 -1.222774 5 7 0 -2.202663 2.004548 0.783907 6 7 0 1.568933 -1.037423 0.238783 7 7 0 -1.993804 2.742339 -0.326021 8 7 0 -3.828359 3.466516 0.764717 9 7 0 8.696014 0.782060 -1.730448 10 6 0 -1.506522 -0.179907 -0.117320 11 6 0 -0.867712 -1.538437 0.290340 12 6 0 -1.386795 0.833837 1.046054 13 6 0 -2.976338 -0.397632 -0.489751 14 6 0 -0.783183 -2.491319 -0.904684 15 6 0 0.498404 -1.350274 0.899350 16 6 0 -3.934560 -0.763541 0.453683 17 6 0 -3.420669 -0.238455 -1.802995 18 6 0 2.668657 -0.933056 1.066938 19 6 0 -5.270123 -0.967431 0.153958 20 6 0 -4.752576 -0.434077 -2.157533 21 6 0 -3.305258 2.438800 1.412660 22 6 0 2.415552 -1.174334 2.389863 23 6 0 -5.652257 -0.795285 -1.167876 24 6 0 3.973396 -0.574192 0.479869 25 6 0 -2.992463 3.607956 -0.292949 26 6 0 5.157643 -0.666614 1.223339 27 6 0 4.033528 -0.131449 -0.847794 28 6 0 6.374786 -0.316648 0.660815 29 6 0 5.246261 0.219522 -1.421631 30 6 0 6.420270 0.128626 -0.665919 31 6 0 7.680868 0.490569 -1.255549 32 1 0 -1.519940 -1.970054 1.056751 33 1 0 -0.342301 1.143729 1.130174 34 1 0 -1.717414 0.407330 1.992964 35 1 0 -0.124241 -2.073179 -1.666326 36 1 0 -1.773020 -2.650708 -1.338330 37 1 0 -0.383650 -3.455789 -0.584251 38 1 0 -1.025745 1.241052 -1.342326 39 1 0 -2.695432 0.037654 -2.559350 40 1 0 -5.980283 -1.247155 0.921821 41 1 0 -5.094461 -0.311519 -3.178031 42 1 0 -3.673183 1.985819 2.322823 43 1 0 3.094754 -1.143904 3.228893 44 1 0 -3.114148 4.364727 -1.054500 45 1 0 5.135023 -1.025743 2.246421 46 1 0 3.116513 -0.064240 -1.421078 47 1 0 7.289132 -0.391352 1.238456 48 1 0 5.289845 0.564347 -2.448614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531808 4.239663 6.295431 0.000000 5 N 4.975181 3.363722 6.045650 2.987598 0.000000 6 N 2.561260 5.340938 8.682137 3.078207 4.876032 7 N 5.885883 4.488171 6.301947 2.864409 1.349036 8 N 7.044491 4.504895 5.881142 4.817655 2.186460 9 N 9.345425 12.847086 15.736796 9.505191 11.251561 10 C 3.802655 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115372 6.351141 2.387083 3.818173 12 C 3.569620 2.875827 6.369681 2.406256 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826879 14 C 3.953377 4.140471 6.364312 2.815249 5.007902 15 C 1.744671 4.161979 7.820408 2.981613 4.308587 16 C 5.224516 1.351514 3.585325 3.725909 3.281895 17 C 6.219248 3.611988 3.610803 2.754416 3.634097 18 C 2.535090 6.260169 9.942394 4.323920 5.695558 19 C 6.535733 2.337101 2.342641 4.862627 4.317268 20 C 7.373150 4.107494 2.352134 4.144110 4.593584 21 C 5.819582 3.386843 5.775905 4.225308 1.341499 22 C 1.715362 6.011074 10.129105 5.047494 5.832006 23 C 7.479775 3.588312 1.340308 4.991882 4.852651 24 C 3.981171 7.641359 11.096620 5.128657 6.699705 25 C 7.008949 4.998149 6.173878 4.080067 2.086701 26 C 4.698799 8.731873 12.401520 6.498331 7.842341 27 C 4.972763 8.057020 11.024736 4.851512 6.790804 28 C 6.074042 10.006849 13.503216 7.428244 8.886829 29 C 6.290233 9.421855 12.245222 6.033816 7.971022 30 C 6.756130 10.315377 13.431254 7.227592 8.942933 31 C 8.189865 11.714273 14.696394 8.466604 10.204691 32 H 2.789598 2.388896 6.068040 3.304289 4.042031 33 H 3.266879 3.868573 7.410846 2.536358 2.078907 34 H 3.216433 2.282516 6.429528 3.350099 2.061162 35 H 4.400101 4.970329 6.903395 2.508306 5.191467 36 H 4.818932 3.955228 5.429831 3.119894 5.134189 37 H 3.892185 4.677709 7.063572 3.836411 5.915738 38 H 5.159655 4.537291 6.320799 0.973346 2.547338 39 H 6.418623 4.489401 4.494742 2.348036 3.910098 40 H 6.953090 2.580265 2.608275 5.832339 4.986281 41 H 8.325533 5.190410 2.590189 4.773601 5.424354 42 H 5.676770 2.968603 5.834054 4.872652 2.128624 43 H 2.451552 6.817864 11.089241 6.079585 6.629731 44 H 7.964963 5.997290 6.592007 4.683327 3.127457 45 H 4.424565 8.705421 12.639158 6.988517 8.072375 46 H 4.904318 7.432800 10.098188 3.922712 6.118454 47 H 6.775134 10.868878 14.499786 8.468398 9.800058 48 H 7.116333 9.899385 12.364261 6.201364 8.286196 6 7 8 9 10 6 N 0.000000 7 N 5.224816 0.000000 8 N 7.049315 2.253827 0.000000 9 N 7.614702 10.958436 13.049601 0.000000 10 C 3.212564 2.969936 4.411951 10.373973 0.000000 11 C 2.488154 4.469119 5.834383 10.046549 1.555593 12 C 3.590213 2.427639 3.601581 10.458236 1.547724 13 C 4.647535 3.294176 4.151057 11.797237 1.531818 14 C 2.992286 5.402927 6.896071 10.062409 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514492 4.082361 4.242807 12.910876 2.561648 17 C 5.450077 3.619741 4.526164 12.159800 2.551252 18 C 1.380626 6.098148 7.852312 6.862654 4.404751 19 C 6.839940 4.972629 4.702297 14.200870 3.854669 20 C 6.787328 4.588559 4.960680 13.510217 3.842386 21 C 6.100807 2.198877 1.322750 12.516167 3.526175 22 C 2.315741 6.492979 7.947642 7.762001 4.759992 23 C 7.360904 5.158274 5.022397 14.445671 4.320819 24 C 2.460518 6.874322 8.790668 5.387768 5.526446 25 C 6.532122 1.322009 1.355502 12.110846 4.072685 26 C 3.739744 8.072463 9.901582 4.831520 6.815082 27 C 2.841772 6.697733 8.795159 4.832428 5.588211 28 C 4.877895 8.964627 10.882431 3.509046 7.920809 29 C 4.226066 7.744902 9.882906 3.508934 6.889184 30 C 5.070861 8.817236 10.873023 2.595999 7.951741 31 C 6.474839 9.976661 12.058195 1.158023 9.281878 32 H 3.328665 4.933888 5.913576 10.941131 2.140853 33 H 3.033944 2.720941 4.204938 9.487102 2.159551 34 H 3.995565 3.302476 3.914499 11.065429 2.200596 35 H 2.751193 5.336749 7.093566 9.271105 2.809733 36 H 4.032198 5.491673 6.787316 11.024443 2.768889 37 H 3.215347 6.409062 7.848825 10.085308 3.494321 38 H 3.797856 2.055207 4.152947 9.740325 1.936726 39 H 5.212499 3.577060 4.908161 11.445797 2.724766 40 H 7.582953 5.776260 5.184028 15.051443 4.715227 41 H 7.523455 5.203276 5.605518 13.909300 4.717900 42 H 6.400234 3.226300 2.155050 13.071920 3.916515 43 H 3.358605 7.323504 8.675116 7.725188 5.770457 44 H 7.265470 2.101903 2.150913 12.360111 4.910851 45 H 4.092401 8.463809 10.134991 5.635983 7.100199 46 H 2.469257 5.932232 8.091674 5.651793 4.804750 47 H 5.842725 9.921719 11.777360 3.488639 8.902044 48 H 4.861374 7.893072 10.094044 3.487858 7.223535 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888916 3.861471 2.489776 0.000000 16 C 3.167444 3.064903 1.393609 3.842077 4.493779 17 C 3.548182 3.661084 1.395484 3.583112 4.888553 18 C 3.670899 4.423691 5.880130 4.269740 2.216338 19 C 4.441382 4.372715 2.449588 4.855470 5.829072 20 C 4.722696 4.816540 2.436769 4.643055 6.144651 21 C 4.797879 2.528004 3.431137 6.003083 5.393367 22 C 3.914127 4.505154 6.161812 4.777069 2.434757 23 C 5.056732 5.074416 2.789001 5.162721 6.512456 24 C 4.939840 5.570885 7.019269 5.312005 3.585225 25 C 5.598227 3.473735 4.010452 6.515849 6.179949 26 C 6.159177 6.716580 8.316770 6.568975 4.720261 27 C 5.224664 5.822228 7.024049 5.364040 4.127366 28 C 7.354169 7.855836 9.421989 7.643068 5.971360 29 C 6.588014 7.103822 8.298218 6.630994 5.513017 30 C 7.537122 8.023617 9.412981 7.668823 6.301246 31 C 8.921035 9.361502 10.721539 8.980808 7.721404 32 H 1.095026 2.807071 2.642967 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189104 2.641991 34 H 2.721568 1.089888 2.897711 4.203727 3.032328 35 H 2.160379 4.171545 3.510875 1.090479 2.737329 36 H 2.170091 4.239872 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722552 38 H 3.227403 2.449600 2.686444 3.765761 3.750082 39 H 3.734348 3.917318 2.133453 3.576356 4.908110 40 H 5.159650 5.044412 3.426063 5.647469 6.479546 41 H 5.603600 5.735985 3.423553 5.339172 6.998871 42 H 4.941866 2.860904 3.751934 6.230062 5.527923 43 H 4.948928 5.362884 7.158449 5.825837 3.494337 44 H 6.457740 4.456821 4.797707 7.243011 7.037705 45 H 6.334187 6.887164 8.583433 6.863128 4.839230 46 H 4.579985 5.212779 6.172630 4.622229 3.727300 47 H 8.291492 8.764121 10.409929 8.611920 6.866477 48 H 7.059679 7.540746 8.549405 6.971548 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767487 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401565 4.185863 6.868522 4.128854 4.805666 22 C 6.651426 7.246890 1.368360 8.006977 8.521083 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745733 1.475051 9.257618 9.116913 25 C 4.533762 4.154332 7.383655 5.130461 4.786722 26 C 9.125235 9.106561 2.508087 10.486771 10.473624 27 C 8.098383 7.515911 2.484280 9.394695 8.888342 28 C 10.321106 10.100862 3.778926 11.674088 11.479332 29 C 9.421820 8.687397 3.763702 10.699798 10.047163 30 C 10.453323 9.913212 4.266680 11.770252 11.286010 31 C 11.807305 11.138910 5.704640 13.108801 12.500363 32 H 2.765819 3.845693 4.315069 3.985494 4.810487 33 H 4.123062 4.471047 3.658265 5.449167 5.722675 34 H 2.942119 4.210395 4.678865 4.230089 5.210259 35 H 4.552815 3.775094 4.070736 5.569221 4.934514 36 H 3.383041 2.957977 5.335180 4.158134 3.802933 37 H 4.575420 4.589124 4.290360 5.533037 5.540169 38 H 3.962984 2.852510 4.917307 5.013083 4.166519 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334815 4.693989 7.093378 3.996984 5.205245 43 H 7.566883 8.281936 2.213609 8.913895 9.544528 44 H 5.408033 4.673701 8.124521 5.877117 5.189378 45 H 9.248783 9.498287 2.735457 10.613617 10.840179 46 H 7.329487 6.550646 2.673134 8.580918 7.912124 47 H 11.257249 11.134345 4.655282 12.619148 12.511487 48 H 9.760956 8.771224 4.633783 10.983289 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756772 8.825573 0.000000 24 C 7.932655 2.536755 9.768170 0.000000 25 C 2.091380 7.701584 5.218097 8.161544 0.000000 26 C 9.016658 3.022850 11.071965 1.401331 9.327126 27 C 8.097753 3.766680 9.713782 1.400830 7.978443 28 C 10.092622 4.404630 12.174686 2.421930 10.200859 29 C 9.278301 4.948054 10.948604 2.421955 8.979531 30 C 10.209960 5.203199 12.118229 2.791769 10.042130 31 C 11.472136 6.616985 13.395273 4.229745 11.160855 32 H 4.769908 4.230657 4.837881 5.697189 5.924881 33 H 3.245939 3.816541 6.102167 4.690351 3.888579 34 H 2.642890 4.443039 5.188467 5.969771 4.134629 35 H 6.321152 4.869408 5.695650 4.862482 6.510618 36 H 5.984880 5.798555 4.303502 6.374877 6.461481 37 H 6.875291 4.678240 5.931031 5.331023 7.535732 38 H 3.771038 5.621908 5.057837 5.622003 3.251370 39 H 4.681266 7.217048 3.372359 7.354214 4.239323 40 H 4.580714 8.523526 2.163012 9.986186 5.828794 41 H 5.642690 9.388621 2.141469 9.781373 5.301357 42 H 1.081183 6.860303 4.882239 8.271657 3.152297 43 H 7.556098 1.079913 9.796087 2.941720 8.487505 44 H 3.135697 8.551164 5.751572 8.773853 1.080495 45 H 9.161689 2.727302 11.317064 2.161939 9.694100 46 H 7.452142 4.030748 8.802833 2.146602 7.216459 47 H 10.967279 5.068588 13.169403 3.406316 11.137812 48 H 9.607226 5.890283 11.100382 3.406658 9.083340 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805646 6.152136 8.075718 7.531142 8.391602 33 H 5.790976 4.968533 6.890012 6.212720 7.070272 34 H 7.000863 6.436888 8.233011 7.758061 8.565584 35 H 6.182789 4.661260 7.123084 5.844539 6.977060 36 H 7.650677 6.348487 8.708109 7.583895 8.677951 37 H 6.461641 5.534632 7.555187 6.775324 7.690775 38 H 6.961042 5.265412 7.823482 6.355146 7.558978 39 H 8.745027 6.945280 9.631399 8.024834 9.310713 40 H 11.157120 10.229992 12.392808 11.561929 12.577257 41 H 11.162607 9.422453 12.094644 10.502261 11.793789 42 H 9.285890 8.598200 10.441519 9.833475 10.689225 43 H 2.916430 4.304154 4.247115 5.302385 5.277116 44 H 9.946128 8.446751 10.719023 9.338841 10.440338 45 H 1.084519 3.404000 2.134004 3.875262 3.386171 46 H 3.394408 1.083553 3.874833 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395805 3.329845 0.000000 34 H 9.944218 2.562703 1.782590 0.000000 35 H 8.225647 3.061660 4.268074 4.699099 0.000000 36 H 9.962453 2.502749 4.747443 4.522413 1.777525 37 H 9.003379 2.488264 4.908822 4.831631 1.774765 38 H 8.739329 4.038688 2.567065 3.506802 3.449900 39 H 10.467695 4.299868 4.513669 4.670840 3.444435 40 H 13.942298 4.520558 6.127526 4.696458 6.455544 41 H 12.944046 5.784576 6.577340 6.217748 5.485599 42 H 11.998125 4.678496 3.636798 2.534851 6.706994 43 H 6.619227 5.166829 4.631548 5.204883 5.932001 44 H 11.470915 6.865008 4.778154 5.186414 7.124641 45 H 4.587409 6.826095 5.996140 7.005271 6.638264 46 H 4.600929 5.591822 4.464468 5.936743 3.820794 47 H 2.674192 8.951261 7.785048 9.073315 8.137837 48 H 2.673170 8.067463 6.698095 8.297828 6.072960 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962856 4.800758 0.000000 39 H 3.093384 4.631360 2.391060 0.000000 40 H 4.977881 6.202308 5.988737 4.955757 0.000000 41 H 4.459628 6.229436 4.725964 2.502005 4.297544 42 H 6.205808 6.991653 4.582240 5.346678 4.211608 43 H 6.842895 5.655456 6.600195 8.272006 9.364269 44 H 7.148113 8.296820 3.768503 4.600376 6.604073 45 H 7.950598 6.661349 7.481479 9.248906 11.196142 46 H 5.532106 4.945102 4.343765 5.923238 9.467849 47 H 9.688504 8.460770 8.857899 10.691066 13.300753 48 H 7.839220 7.199020 6.447362 8.003394 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128393 0.000000 43 H 10.430953 7.511398 0.000000 44 H 5.504389 4.168696 9.340392 0.000000 45 H 11.600739 9.309126 2.267578 10.392404 0.000000 46 H 8.400484 8.019945 4.773718 7.653187 4.295278 47 H 13.147818 11.269390 4.703295 11.666455 2.461429 48 H 10.446674 10.252954 6.322233 9.328105 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7559314817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3373 2812. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003104 -0.000001860 2 9 0.000000499 -0.000002411 -0.000000234 3 9 -0.000000265 0.000001238 0.000000471 4 8 -0.000000295 0.000001435 0.000000591 5 7 -0.000000126 -0.000000981 0.000003022 6 7 0.000000400 -0.000000195 -0.000001508 7 7 -0.000000397 -0.000000043 0.000004400 8 7 -0.000000445 -0.000001105 0.000005298 9 7 -0.000000439 0.000002643 -0.000000997 10 6 -0.000000017 0.000000121 0.000000268 11 6 0.000000212 -0.000000575 -0.000001636 12 6 -0.000000007 -0.000001194 0.000001445 13 6 -0.000000036 0.000000215 0.000000477 14 6 -0.000000048 0.000001038 -0.000002725 15 6 0.000000024 -0.000001097 -0.000001636 16 6 0.000000206 -0.000000873 0.000000002 17 6 -0.000000412 0.000001957 0.000000569 18 6 0.000000672 -0.000001053 -0.000001506 19 6 0.000000061 -0.000000618 0.000000048 20 6 -0.000000490 0.000002243 0.000000636 21 6 0.000000674 -0.000002288 0.000003720 22 6 0.000000613 -0.000002679 -0.000002239 23 6 -0.000000194 0.000000972 0.000000647 24 6 0.000000072 -0.000000330 -0.000001492 25 6 -0.000000112 0.000000206 0.000005004 26 6 -0.000000027 -0.000001169 -0.000002040 27 6 -0.000000166 0.000001325 -0.000000678 28 6 0.000000232 -0.000000519 -0.000001553 29 6 -0.000000697 0.000002198 -0.000001010 30 6 -0.000000270 0.000001182 -0.000001182 31 6 -0.000000041 0.000002344 -0.000001166 32 1 0.000000396 -0.000001432 -0.000001929 33 1 0.000000162 -0.000001490 0.000001587 34 1 0.000000459 -0.000002578 0.000001003 35 1 -0.000000235 0.000002006 -0.000002416 36 1 -0.000000143 0.000001484 -0.000002744 37 1 0.000000122 0.000000641 -0.000004026 38 1 -0.000000397 0.000001497 0.000001851 39 1 -0.000000616 0.000002933 0.000000754 40 1 0.000000336 -0.000001614 -0.000000048 41 1 -0.000000711 0.000003475 0.000000893 42 1 0.000000367 -0.000003111 0.000003394 43 1 0.000000826 -0.000003774 -0.000002021 44 1 -0.000000622 0.000001108 0.000006147 45 1 0.000000647 -0.000002463 -0.000002352 46 1 -0.000000270 0.000002050 -0.000000697 47 1 0.000000377 -0.000001068 -0.000002078 48 1 -0.000000571 0.000003452 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006147 RMS 0.000001701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000132 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= 1.05D-11 DEPred=-1.47D-11 R=-7.11D-01 Trust test=-7.11D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00238 0.00297 0.00357 0.00484 0.00646 Eigenvalues --- 0.00952 0.00965 0.01280 0.01508 0.01513 Eigenvalues --- 0.01644 0.01851 0.01994 0.02093 0.02116 Eigenvalues --- 0.02148 0.02159 0.02189 0.02194 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02240 0.02272 Eigenvalues --- 0.02274 0.02289 0.02309 0.02334 0.02479 Eigenvalues --- 0.02508 0.02811 0.02876 0.03316 0.04105 Eigenvalues --- 0.04884 0.05231 0.05299 0.05596 0.05645 Eigenvalues --- 0.05722 0.05897 0.06304 0.06965 0.07170 Eigenvalues --- 0.07908 0.08140 0.08840 0.09263 0.12297 Eigenvalues --- 0.13970 0.14604 0.15229 0.15965 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16012 0.16022 Eigenvalues --- 0.16052 0.16053 0.16113 0.16287 0.17323 Eigenvalues --- 0.17871 0.19731 0.20499 0.21327 0.22064 Eigenvalues --- 0.22483 0.22768 0.23026 0.23713 0.24097 Eigenvalues --- 0.24267 0.24566 0.24933 0.25008 0.25274 Eigenvalues --- 0.25638 0.25911 0.26652 0.26985 0.27865 Eigenvalues --- 0.28494 0.29354 0.30195 0.31256 0.31629 Eigenvalues --- 0.32522 0.33736 0.34089 0.34304 0.34554 Eigenvalues --- 0.34577 0.34649 0.34988 0.35117 0.35347 Eigenvalues --- 0.35466 0.35486 0.35539 0.35622 0.35654 Eigenvalues --- 0.35708 0.35863 0.35948 0.36287 0.36688 Eigenvalues --- 0.37474 0.40213 0.41403 0.42379 0.42730 Eigenvalues --- 0.42946 0.43354 0.44439 0.45999 0.46214 Eigenvalues --- 0.46538 0.46839 0.47321 0.47595 0.47699 Eigenvalues --- 0.48237 0.49580 0.50126 0.51236 0.52287 Eigenvalues --- 0.52943 0.53244 0.55423 0.56578 0.60623 Eigenvalues --- 0.63625 0.66298 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.46893852D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38226086D-03 Quartic linear search produced a step of -0.49266. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60900 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 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1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 0.00000 0.00000 -0.00000 0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89563 A36 1.98876 -0.00000 -0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 -0.00000 0.00000 0.00000 2.18055 A39 2.07455 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D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.179717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551671 2.612933 2 9 0 -3.555097 -0.922810 1.741027 3 9 0 -6.939261 -0.986338 -1.489676 4 8 0 -0.783666 0.305897 -1.222787 5 7 0 -2.202659 2.004554 0.783892 6 7 0 1.568932 -1.037414 0.238784 7 7 0 -1.993801 2.742340 -0.326040 8 7 0 -3.828355 3.466523 0.764697 9 7 0 8.696019 0.782060 -1.730436 10 6 0 -1.506524 -0.179906 -0.117327 11 6 0 -0.867712 -1.538434 0.290336 12 6 0 -1.386791 0.833844 1.046041 13 6 0 -2.976342 -0.397635 -0.489749 14 6 0 -0.783179 -2.491318 -0.904686 15 6 0 0.498403 -1.350270 0.899349 16 6 0 -3.934558 -0.763541 0.453692 17 6 0 -3.420680 -0.238464 -1.802991 18 6 0 2.668657 -0.933054 1.066940 19 6 0 -5.270122 -0.967435 0.153975 20 6 0 -4.752588 -0.434090 -2.157521 21 6 0 -3.305253 2.438809 1.412644 22 6 0 2.415552 -1.174342 2.389863 23 6 0 -5.652264 -0.795296 -1.167859 24 6 0 3.973396 -0.574189 0.479873 25 6 0 -2.992459 3.607959 -0.292970 26 6 0 5.157646 -0.666648 1.223333 27 6 0 4.033525 -0.131408 -0.847777 28 6 0 6.374790 -0.316682 0.660812 29 6 0 5.246259 0.219564 -1.421611 30 6 0 6.420272 0.128631 -0.665910 31 6 0 7.680872 0.490572 -1.255537 32 1 0 -1.519941 -1.970052 1.056747 33 1 0 -0.342297 1.143735 1.130155 34 1 0 -1.717407 0.407342 1.992955 35 1 0 -0.124232 -2.073181 -1.666324 36 1 0 -1.773015 -2.650705 -1.338337 37 1 0 -0.383651 -3.455790 -0.584250 38 1 0 -1.025751 1.241046 -1.342341 39 1 0 -2.695447 0.037643 -2.559351 40 1 0 -5.980278 -1.247157 0.921842 41 1 0 -5.094479 -0.311537 -3.178019 42 1 0 -3.673177 1.985833 2.322810 43 1 0 3.094754 -1.143918 3.228892 44 1 0 -3.114146 4.364726 -1.054523 45 1 0 5.135027 -1.025809 2.246404 46 1 0 3.116508 -0.064170 -1.421054 47 1 0 7.289140 -0.391417 1.238444 48 1 0 5.289841 0.564419 -2.448585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444218 0.000000 3 F 8.739885 4.679107 0.000000 4 O 4.531820 4.239663 6.295431 0.000000 5 N 4.975192 3.363727 6.045655 2.987597 0.000000 6 N 2.561260 5.340931 8.682139 3.078213 4.876024 7 N 5.885896 4.488178 6.301957 2.864409 1.349036 8 N 7.044501 4.504901 5.881148 4.817653 2.186460 9 N 9.345425 12.847081 15.736810 9.505202 11.251556 10 C 3.802660 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351139 2.387083 3.818174 12 C 3.569631 2.875828 6.369682 2.406257 1.450836 13 C 4.989721 2.363711 4.129305 2.416636 2.826881 14 C 3.953373 4.140476 6.364317 2.815244 5.007902 15 C 1.744671 4.161972 7.820406 2.981619 4.308586 16 C 5.224509 1.351514 3.585325 3.725910 3.281899 17 C 6.219250 3.611988 3.610803 2.754416 3.634098 18 C 2.535090 6.260160 9.942395 4.323931 5.695558 19 C 6.535724 2.337100 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144110 4.593586 21 C 5.819592 3.386848 5.775907 4.225306 1.341499 22 C 1.715363 6.011065 10.129101 5.047509 5.832015 23 C 7.479768 3.588312 1.340308 4.991882 4.852655 24 C 3.981171 7.641351 11.096625 5.128669 6.699702 25 C 7.008961 4.998156 6.173889 4.080066 2.086701 26 C 4.698799 8.731868 12.401523 6.498349 7.842354 27 C 4.972762 8.057010 11.024744 4.851516 6.790779 28 C 6.074041 10.006844 13.503222 7.428261 8.886840 29 C 6.290232 9.421846 12.245234 6.033820 7.970999 30 C 6.756129 10.315370 13.431265 7.227604 8.942927 31 C 8.189865 11.714266 14.696407 8.466615 10.204685 32 H 2.789596 2.388894 6.068031 3.304289 4.042035 33 H 3.266895 3.868573 7.410848 2.536359 2.078907 34 H 3.216439 2.282516 6.429528 3.350099 2.061162 35 H 4.400094 4.970335 6.903409 2.508304 5.191468 36 H 4.818930 3.955239 5.429836 3.119881 5.134188 37 H 3.892178 4.677710 7.063570 3.836408 5.915738 38 H 5.159666 4.537293 6.320804 0.973346 2.547337 39 H 6.418628 4.489401 4.494742 2.348035 3.910096 40 H 6.953079 2.580265 2.608274 5.832339 4.986287 41 H 8.325532 5.190410 2.590189 4.773601 5.424356 42 H 5.676777 2.968605 5.834051 4.872649 2.128624 43 H 2.451553 6.817856 11.089237 6.079602 6.629743 44 H 7.964976 5.997298 6.592022 4.683326 3.127457 45 H 4.424565 8.705416 12.639157 6.988537 8.072402 46 H 4.904317 7.432787 10.098198 3.922705 6.118410 47 H 6.775134 10.868875 14.499792 8.468418 9.800079 48 H 7.116332 9.899375 12.364275 6.201363 8.286160 6 7 8 9 10 6 N 0.000000 7 N 5.224810 0.000000 8 N 7.049308 2.253827 0.000000 9 N 7.614702 10.958434 13.049597 0.000000 10 C 3.212564 2.969937 4.411951 10.373977 0.000000 11 C 2.488154 4.469120 5.834383 10.046550 1.555593 12 C 3.590205 2.427638 3.601581 10.458230 1.547724 13 C 4.647536 3.294182 4.151057 11.797245 1.531818 14 C 2.992288 5.402927 6.896071 10.062409 2.546721 15 C 1.296247 4.945919 6.476145 8.869245 2.534386 16 C 5.514490 4.082368 4.242811 12.910878 2.561648 17 C 5.450082 3.619746 4.526162 12.159816 2.551252 18 C 1.380626 6.098150 7.852311 6.862654 4.404753 19 C 6.839938 4.972638 4.702303 14.200875 3.854670 20 C 6.787333 4.588566 4.960680 13.510235 3.842387 21 C 6.100799 2.198877 1.322750 12.516161 3.526174 22 C 2.315741 6.492991 7.947652 7.762000 4.759998 23 C 7.360906 5.158283 5.022401 14.445683 4.320819 24 C 2.460518 6.874322 8.790665 5.387768 5.526448 25 C 6.532116 1.322009 1.355502 12.110844 4.072686 26 C 3.739742 8.072481 9.901599 4.831521 6.815090 27 C 2.841774 6.697709 8.795132 4.832428 5.588207 28 C 4.877893 8.964643 10.882445 3.509046 7.920816 29 C 4.226067 7.744879 9.882880 3.508934 6.889181 30 C 5.070861 8.817234 10.873017 2.595999 7.951744 31 C 6.474839 9.976658 12.058189 1.158023 9.281881 32 H 3.328665 4.933892 5.913579 10.941131 2.140853 33 H 3.033933 2.720939 4.204938 9.487094 2.159551 34 H 3.995555 3.302476 3.914499 11.065419 2.200596 35 H 2.751191 5.336749 7.093568 9.271102 2.809736 36 H 4.032199 5.491669 6.787315 11.024441 2.768886 37 H 3.215354 6.409062 7.848825 10.085312 3.494320 38 H 3.797857 2.055206 4.152945 9.740333 1.936727 39 H 5.212507 3.577062 4.908156 11.445818 2.724766 40 H 7.582950 5.776270 5.184038 15.051445 4.715227 41 H 7.523462 5.203283 5.605517 13.909324 4.717900 42 H 6.400226 3.226300 2.155050 13.071911 3.916513 43 H 3.358605 7.323520 8.675129 7.725185 5.770465 44 H 7.265465 2.101903 2.150914 12.360111 4.910852 45 H 4.092396 8.463841 10.135024 5.635983 7.100209 46 H 2.469262 5.932185 8.091627 5.651793 4.804740 47 H 5.842723 9.921745 11.777386 3.488639 8.902053 48 H 4.861377 7.893034 10.094003 3.487858 7.223529 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060334 0.000000 15 C 1.507506 2.888915 3.861471 2.489776 0.000000 16 C 3.167442 3.064904 1.393609 3.842082 4.493775 17 C 3.548181 3.661083 1.395484 3.583115 4.888555 18 C 3.670899 4.423689 5.880133 4.269738 2.216338 19 C 4.441380 4.372716 2.449588 4.855475 5.829068 20 C 4.722695 4.816540 2.436769 4.643058 6.144652 21 C 4.797879 2.528003 3.431136 6.003084 5.393365 22 C 3.914128 4.505162 6.161814 4.777065 2.434757 23 C 5.056731 5.074417 2.789001 5.162726 6.512453 24 C 4.939840 5.570881 7.019273 5.312004 3.585224 25 C 5.598228 3.473735 4.010456 6.515849 6.179949 26 C 6.159174 6.716589 8.316776 6.568964 4.720259 27 C 5.224667 5.822207 7.024051 5.364052 4.127367 28 C 7.354167 7.855843 9.421996 7.643059 5.971359 29 C 6.588017 7.103803 8.298221 6.631005 5.513018 30 C 7.537122 8.023611 9.412987 7.668823 6.301246 31 C 8.921035 9.361496 10.721545 8.980809 7.721404 32 H 1.095026 2.807076 2.642963 2.159110 2.117219 33 H 2.859264 1.092738 3.455156 4.189101 2.641989 34 H 2.721569 1.089888 2.897710 4.203729 3.032324 35 H 2.160379 4.171544 3.510885 1.090479 2.737326 36 H 2.170091 4.239871 2.691546 1.092352 3.443503 37 H 2.162283 4.697350 4.010397 1.092020 2.722554 38 H 3.227402 2.449599 2.686447 3.765757 3.750085 39 H 3.734348 3.917317 2.133453 3.576357 4.908114 40 H 5.159648 5.044413 3.426063 5.647475 6.479540 41 H 5.603599 5.735986 3.423553 5.339175 6.998873 42 H 4.941866 2.860904 3.751931 6.230063 5.527920 43 H 4.948928 5.362894 7.158452 5.825832 3.494337 44 H 6.457741 4.456821 4.797712 7.243010 7.037706 45 H 6.334181 6.887183 8.583439 6.863107 4.839226 46 H 4.579991 5.212743 6.172629 4.622255 3.727304 47 H 8.291489 8.764135 10.409937 8.611906 6.866475 48 H 7.059684 7.540718 8.549407 6.971566 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767494 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106848 2.428026 0.000000 21 C 3.401567 4.185859 6.868519 4.128857 4.805664 22 C 6.651422 7.246896 1.368359 8.006972 8.521086 23 C 2.362403 2.386089 8.616903 1.386689 1.385394 24 C 7.910264 7.745743 1.475051 9.257618 9.116922 25 C 4.533770 4.154335 7.383656 5.130471 4.786728 26 C 9.125235 9.106572 2.508086 10.486770 10.473633 27 C 8.098381 7.515921 2.484279 9.394696 8.888354 28 C 10.321107 10.100876 3.778926 11.674089 11.479344 29 C 9.421819 8.687409 3.763702 10.699800 10.047178 30 C 10.453324 9.913226 4.266680 11.770254 11.286025 31 C 11.807306 11.138925 5.704639 13.108804 12.500380 32 H 2.765813 3.845688 4.315068 3.985487 4.810480 33 H 4.123063 4.471047 3.658263 5.449168 5.722676 34 H 2.942119 4.210393 4.678859 4.230089 5.210258 35 H 4.552824 3.775107 4.070731 5.569232 4.934529 36 H 3.383049 2.957974 5.335178 4.158143 3.802933 37 H 4.575420 4.589124 4.290362 5.533036 5.540168 38 H 3.962987 2.852514 4.917315 5.013087 4.166524 39 H 3.354955 1.083641 6.547201 3.873148 2.148448 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839146 2.167405 8.869737 3.400475 1.083201 42 H 3.334814 4.693983 7.093374 3.996983 5.205240 43 H 7.566879 8.281943 2.213608 8.913890 9.544532 44 H 5.408042 4.673706 8.124523 5.877129 5.189387 45 H 9.248782 9.498296 2.735456 10.613614 10.840185 46 H 7.329483 6.550655 2.673133 8.580919 7.912136 47 H 11.257252 11.134360 4.655282 12.619150 12.511499 48 H 9.760955 8.771237 4.633783 10.983293 10.096144 21 22 23 24 25 21 C 0.000000 22 C 6.836477 0.000000 23 C 4.756773 8.825571 0.000000 24 C 7.932650 2.536754 9.768174 0.000000 25 C 2.091380 7.701596 5.218107 8.161543 0.000000 26 C 9.016670 3.022850 11.071969 1.401331 9.327146 27 C 8.097727 3.766678 9.713790 1.400830 7.978417 28 C 10.092632 4.404630 12.174693 2.421930 10.200876 29 C 9.278276 4.948052 10.948614 2.421955 8.979507 30 C 10.209952 5.203197 12.118239 2.791769 10.042127 31 C 11.472129 6.616984 13.395284 4.229745 11.160852 32 H 4.769911 4.230656 4.837874 5.697189 5.924884 33 H 3.245939 3.816553 6.102168 4.690345 3.888578 34 H 2.642891 4.443040 5.188467 5.969762 4.134629 35 H 6.321154 4.869401 5.695664 4.862478 6.510620 36 H 5.984881 5.798553 4.303507 6.374876 6.461479 37 H 6.875291 4.678235 5.931029 5.331026 7.535732 38 H 3.771035 5.621922 5.057841 5.622011 3.251368 39 H 4.681261 7.217059 3.372359 7.354229 4.239322 40 H 4.580719 8.523517 2.163012 9.986182 5.828806 41 H 5.642687 9.388626 2.141469 9.781386 5.301362 42 H 1.081183 6.860307 4.882236 8.271650 3.152297 43 H 7.556109 1.079913 9.796085 2.941719 8.487521 44 H 3.135697 8.551177 5.751584 8.773853 1.080495 45 H 9.161716 2.727304 11.317065 2.161939 9.694135 46 H 7.452097 4.030745 8.802841 2.146602 7.216411 47 H 10.967300 5.068589 13.169409 3.406317 11.137842 48 H 9.607188 5.890280 11.100394 3.406658 9.083298 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152138 8.075715 7.531145 8.391602 33 H 5.790988 4.968504 6.890019 6.212694 7.070263 34 H 7.000865 6.436865 8.233011 7.758039 8.565573 35 H 6.182774 4.661271 7.123072 5.844548 6.977057 36 H 7.650666 6.348497 8.708099 7.583903 8.677950 37 H 6.461628 5.534655 7.555178 6.775344 7.690780 38 H 6.961061 5.265406 7.823500 6.355141 7.558986 39 H 8.745044 6.945295 9.631418 8.024852 9.310732 40 H 11.157115 10.229990 12.392805 11.561928 12.577256 41 H 11.162619 9.422470 12.094660 10.502281 11.793809 42 H 9.285899 8.598173 10.441525 9.833450 10.689216 43 H 2.916432 4.304149 4.247115 5.302380 5.277113 44 H 9.946149 8.446725 10.719042 9.338817 10.440337 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395796 3.329850 0.000000 34 H 9.944208 2.562710 1.782589 0.000000 35 H 8.225644 3.061659 4.268067 4.699099 0.000000 36 H 9.962452 2.502751 4.747439 4.522417 1.777525 37 H 9.003384 2.488261 4.908821 4.831633 1.774765 38 H 8.739337 4.038688 2.567064 3.506801 3.449899 39 H 10.467715 4.299863 4.513669 4.670839 3.444447 40 H 13.942298 4.520551 6.127527 4.696458 6.455555 41 H 12.944068 5.784569 6.577341 6.217747 5.485614 42 H 11.998116 4.678500 3.636800 2.534851 6.706995 43 H 6.619225 5.166829 4.631563 5.204887 5.931993 44 H 11.470914 6.865011 4.778153 5.186414 7.124642 45 H 4.587410 6.826087 5.996166 7.005284 6.638240 46 H 4.600929 5.591828 4.464419 5.936709 3.820821 47 H 2.674192 8.951257 7.785066 9.073323 8.137819 48 H 2.673170 8.067467 6.698057 8.297799 6.072977 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962846 4.800756 0.000000 39 H 3.093375 4.631360 2.391062 0.000000 40 H 4.977892 6.202306 5.988741 4.955757 0.000000 41 H 4.459625 6.229435 4.725969 2.502006 4.297544 42 H 6.205811 6.991654 4.582238 5.346671 4.211609 43 H 6.842891 5.655449 6.600211 8.272018 9.364259 44 H 7.148109 8.296820 3.768502 4.600377 6.604088 45 H 7.950578 6.661322 7.481504 9.248920 11.196135 46 H 5.532128 4.945143 4.343742 5.923251 9.467847 47 H 9.688490 8.460751 8.857922 10.691085 13.300750 48 H 7.839236 7.199051 6.447348 8.003411 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128387 0.000000 43 H 10.430959 7.511406 0.000000 44 H 5.504398 4.168697 9.340410 0.000000 45 H 11.600747 9.309150 2.267586 10.392441 0.000000 46 H 8.400501 8.019903 4.773712 7.653137 4.295278 47 H 13.147834 11.269407 4.703298 11.666488 2.461430 48 H 10.446697 10.252917 6.322228 9.328062 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894069 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555158273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-90576.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 -0.000001 0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1344 232. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000799 -0.000003214 -0.000001914 2 9 0.000000560 -0.000002438 -0.000000157 3 9 -0.000000269 0.000001281 0.000000473 4 8 -0.000000177 0.000001458 0.000000670 5 7 0.000000036 -0.000001300 0.000003087 6 7 -0.000000171 -0.000000435 -0.000001477 7 7 -0.000000413 0.000000308 0.000003909 8 7 0.000000022 -0.000001263 0.000005375 9 7 -0.000000598 0.000002759 -0.000000892 10 6 -0.000000126 0.000000101 0.000000115 11 6 0.000000316 -0.000000386 -0.000001539 12 6 0.000000266 -0.000001588 0.000001455 13 6 -0.000000013 0.000000303 0.000000528 14 6 -0.000000027 0.000001085 -0.000002689 15 6 0.000000403 -0.000000990 -0.000001913 16 6 0.000000248 -0.000000819 -0.000000019 17 6 -0.000000469 0.000001876 0.000000482 18 6 0.000000576 -0.000001169 -0.000001498 19 6 -0.000000016 -0.000000616 0.000000037 20 6 -0.000000392 0.000002263 0.000000596 21 6 -0.000000014 -0.000001724 0.000003781 22 6 0.000000433 -0.000002601 -0.000001969 23 6 -0.000000249 0.000000974 0.000000639 24 6 0.000000120 -0.000000324 -0.000001486 25 6 -0.000000265 0.000000021 0.000005124 26 6 0.000000387 -0.000001133 -0.000001984 27 6 -0.000000054 0.000001430 -0.000001074 28 6 0.000000131 -0.000000252 -0.000001899 29 6 -0.000000315 0.000002031 -0.000000870 30 6 -0.000000265 0.000001264 -0.000001134 31 6 -0.000000238 0.000002058 -0.000001109 32 1 0.000000361 -0.000001423 -0.000001839 33 1 0.000000195 -0.000001460 0.000001599 34 1 0.000000385 -0.000002579 0.000001054 35 1 -0.000000261 0.000001979 -0.000002409 36 1 -0.000000154 0.000001462 -0.000002749 37 1 0.000000119 0.000000643 -0.000004050 38 1 -0.000000464 0.000001529 0.000001854 39 1 -0.000000624 0.000002942 0.000000756 40 1 0.000000322 -0.000001600 -0.000000023 41 1 -0.000000706 0.000003486 0.000000907 42 1 0.000000413 -0.000003188 0.000003398 43 1 0.000000836 -0.000003720 -0.000001946 44 1 -0.000000606 0.000001030 0.000006220 45 1 0.000000613 -0.000002346 -0.000002239 46 1 -0.000000323 0.000001901 -0.000000743 47 1 0.000000278 -0.000000936 -0.000002007 48 1 -0.000000611 0.000003320 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000112 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= -5.91D-12 DEPred=-5.18D-11 R= 1.14D-01 Trust test= 1.14D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00064 0.00274 0.00437 0.00570 0.00644 Eigenvalues --- 0.00954 0.00971 0.01354 0.01512 0.01553 Eigenvalues --- 0.01656 0.01853 0.01995 0.02093 0.02116 Eigenvalues --- 0.02149 0.02158 0.02188 0.02197 0.02201 Eigenvalues --- 0.02205 0.02216 0.02223 0.02240 0.02273 Eigenvalues --- 0.02279 0.02289 0.02309 0.02340 0.02499 Eigenvalues --- 0.02522 0.02819 0.02987 0.03282 0.04110 Eigenvalues --- 0.04891 0.05241 0.05302 0.05605 0.05654 Eigenvalues --- 0.05726 0.05874 0.06319 0.07205 0.07461 Eigenvalues --- 0.07930 0.08176 0.08838 0.09291 0.12469 Eigenvalues --- 0.14510 0.14943 0.15382 0.15969 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16021 Eigenvalues --- 0.16051 0.16053 0.16114 0.16287 0.17328 Eigenvalues --- 0.18043 0.20313 0.20450 0.21422 0.22080 Eigenvalues --- 0.22540 0.22775 0.23174 0.23788 0.24142 Eigenvalues --- 0.24272 0.24778 0.24930 0.25008 0.25267 Eigenvalues --- 0.25748 0.25955 0.26660 0.27215 0.27958 Eigenvalues --- 0.28636 0.29377 0.30356 0.31320 0.31671 Eigenvalues --- 0.32578 0.33698 0.34094 0.34380 0.34561 Eigenvalues --- 0.34578 0.34746 0.35003 0.35118 0.35354 Eigenvalues --- 0.35465 0.35485 0.35568 0.35631 0.35652 Eigenvalues --- 0.35708 0.35879 0.35952 0.36342 0.36723 Eigenvalues --- 0.37457 0.40203 0.41611 0.42391 0.42799 Eigenvalues --- 0.43303 0.43441 0.44499 0.45996 0.46344 Eigenvalues --- 0.46597 0.46992 0.47324 0.47583 0.47700 Eigenvalues --- 0.48262 0.49596 0.50350 0.51860 0.52332 Eigenvalues --- 0.52959 0.53362 0.55445 0.56589 0.60764 Eigenvalues --- 0.63838 0.66397 1.30351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.01080503D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69358 0.30642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60900 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 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1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89563 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 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1.92512 A55 2.13961 -0.00000 -0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 -0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 -0.00000 -0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A71 2.07702 -0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 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-0.82039 D7 1.30180 -0.00000 -0.00000 -0.00001 -0.00001 1.30179 D8 3.02892 0.00000 0.00000 0.00000 0.00000 3.02892 D9 0.01409 0.00000 -0.00000 -0.00000 -0.00000 0.01409 D10 -1.02003 0.00000 0.00000 0.00001 0.00001 -1.02003 D11 1.05717 0.00000 0.00000 0.00000 0.00001 1.05718 D12 3.12664 -0.00000 0.00000 0.00000 0.00000 3.12664 D13 1.96617 0.00000 0.00000 0.00001 0.00001 1.96618 D14 -2.23981 0.00000 0.00000 0.00001 0.00001 -2.23980 D15 -0.17034 0.00000 0.00000 0.00001 0.00001 -0.17033 D16 -0.01991 -0.00000 -0.00000 -0.00000 -0.00000 -0.01992 D17 3.12876 0.00000 -0.00000 0.00000 0.00000 3.12876 D18 -3.01901 -0.00000 -0.00000 -0.00000 -0.00000 -3.01902 D19 0.12966 -0.00000 -0.00000 -0.00000 -0.00000 0.12966 D20 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 D22 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D25 3.13225 -0.00000 -0.00000 -0.00000 -0.00000 3.13225 D26 0.01606 0.00000 0.00000 0.00000 0.00000 0.01606 D27 -3.13302 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D29 3.13962 0.00000 -0.00000 0.00000 0.00000 3.13962 D30 -0.92774 -0.00000 -0.00000 -0.00001 -0.00001 -0.92776 D31 1.22534 0.00000 -0.00000 -0.00001 -0.00001 1.22533 D32 -3.00829 -0.00000 -0.00000 -0.00001 -0.00001 -3.00830 D33 -2.99382 -0.00000 -0.00000 -0.00001 -0.00001 -2.99383 D34 -0.84073 0.00000 -0.00000 -0.00001 -0.00001 -0.84074 D35 1.20882 -0.00000 -0.00000 -0.00001 -0.00001 1.20881 D36 1.16619 -0.00000 -0.00000 -0.00001 -0.00001 1.16618 D37 -2.96391 0.00000 -0.00000 -0.00001 -0.00001 -2.96392 D38 -0.91435 -0.00000 -0.00000 -0.00001 -0.00001 -0.91436 D39 1.29073 0.00000 0.00000 0.00000 0.00000 1.29074 D40 -0.78969 -0.00000 0.00000 0.00000 0.00000 -0.78969 D41 -2.90089 0.00000 0.00000 0.00000 0.00000 -2.90089 D42 -2.94473 0.00000 0.00000 0.00000 0.00000 -2.94472 D43 1.25803 -0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 0.00000 0.00000 0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 -0.00000 0.00000 0.00000 0.00000 -2.91244 D47 1.25955 0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04226 D49 0.10069 -0.00000 0.00000 0.00000 0.00000 0.10070 D50 1.18266 -0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93614 0.00000 0.00000 0.00000 0.00000 -0.93614 D53 2.20682 0.00000 0.00000 0.00000 0.00000 2.20683 D54 1.10636 -0.00000 -0.00000 -0.00000 -0.00001 1.10635 D55 -0.99473 -0.00000 -0.00000 -0.00000 -0.00001 -0.99474 D56 -3.08718 -0.00000 -0.00000 -0.00000 -0.00001 -3.08719 D57 -1.06253 0.00000 -0.00000 -0.00000 -0.00001 -1.06254 D58 3.11956 0.00000 -0.00000 -0.00000 -0.00001 3.11955 D59 1.02711 0.00000 -0.00000 -0.00000 -0.00001 1.02711 D60 -3.12854 -0.00000 -0.00000 -0.00000 -0.00001 -3.12855 D61 1.05355 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0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00142 D82 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D83 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12656 0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D87 3.13887 0.00000 -0.00000 0.00000 0.00000 3.13887 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95674 -0.00000 -0.00001 -0.00000 -0.00001 -2.95675 D90 0.18494 -0.00000 -0.00001 -0.00000 -0.00001 0.18493 D91 0.19309 -0.00000 -0.00001 -0.00000 -0.00001 0.19308 D92 -2.94842 -0.00000 -0.00001 -0.00000 -0.00001 -2.94843 D93 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 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D115 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.699681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551644 2.612939 2 9 0 -3.555108 -0.922815 1.741017 3 9 0 -6.939247 -0.986346 -1.489713 4 8 0 -0.783659 0.305912 -1.222770 5 7 0 -2.202672 2.004552 0.783912 6 7 0 1.568934 -1.037417 0.238784 7 7 0 -1.993817 2.742343 -0.326018 8 7 0 -3.828370 3.466520 0.764726 9 7 0 8.696023 0.782032 -1.730455 10 6 0 -1.506524 -0.179900 -0.117318 11 6 0 -0.867711 -1.538428 0.290342 12 6 0 -1.386801 0.833843 1.046057 13 6 0 -2.976338 -0.397631 -0.489753 14 6 0 -0.783181 -2.491312 -0.904680 15 6 0 0.498405 -1.350263 0.899353 16 6 0 -3.934561 -0.763544 0.453679 17 6 0 -3.420666 -0.238458 -1.802998 18 6 0 2.668659 -0.933047 1.066939 19 6 0 -5.270122 -0.967442 0.153951 20 6 0 -4.752571 -0.434089 -2.157539 21 6 0 -3.305265 2.438804 1.412668 22 6 0 2.415553 -1.174318 2.389865 23 6 0 -5.652253 -0.795300 -1.167885 24 6 0 3.973399 -0.574190 0.479868 25 6 0 -2.992477 3.607959 -0.292943 26 6 0 5.157647 -0.666629 1.223333 27 6 0 4.033530 -0.131436 -0.847791 28 6 0 6.374792 -0.316671 0.660808 29 6 0 5.246265 0.219528 -1.421629 30 6 0 6.420275 0.128614 -0.665923 31 6 0 7.680875 0.490549 -1.255554 32 1 0 -1.519938 -1.970046 1.056755 33 1 0 -0.342308 1.143738 1.130176 34 1 0 -1.717418 0.407335 1.992967 35 1 0 -0.124240 -2.073172 -1.666323 36 1 0 -1.773018 -2.650704 -1.338325 37 1 0 -0.383646 -3.455782 -0.584246 38 1 0 -1.025753 1.241059 -1.342325 39 1 0 -2.695429 0.037654 -2.559352 40 1 0 -5.980282 -1.247169 0.921812 41 1 0 -5.094454 -0.311534 -3.178039 42 1 0 -3.673186 1.985824 2.322833 43 1 0 3.094755 -1.143885 3.228894 44 1 0 -3.114165 4.364730 -1.054493 45 1 0 5.135027 -1.025769 2.246412 46 1 0 3.116514 -0.064212 -1.421071 47 1 0 7.289139 -0.391391 1.238444 48 1 0 5.289848 0.564363 -2.448610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531804 4.239662 6.295431 0.000000 5 N 4.975175 3.363720 6.045658 2.987599 0.000000 6 N 2.561260 5.340941 8.682135 3.078209 4.876039 7 N 5.885878 4.488167 6.301951 2.864409 1.349036 8 N 7.044485 4.504895 5.881162 4.817660 2.186460 9 N 9.345425 12.847094 15.736797 9.505198 11.251584 10 C 3.802653 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351137 2.387083 3.818173 12 C 3.569616 2.875826 6.369684 2.406256 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826882 14 C 3.953379 4.140468 6.364302 2.815252 5.007903 15 C 1.744671 4.161980 7.820405 2.981612 4.308588 16 C 5.224516 1.351514 3.585325 3.725909 3.281897 17 C 6.219247 3.611988 3.610803 2.754417 3.634103 18 C 2.535090 6.260173 9.942393 4.323921 5.695565 19 C 6.535733 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593592 21 C 5.819576 3.386845 5.775923 4.225311 1.341499 22 C 1.715362 6.011078 10.129104 5.047492 5.832007 23 C 7.479774 3.588312 1.340308 4.991882 4.852658 24 C 3.981171 7.641365 11.096619 5.128660 6.699717 25 C 7.008944 4.998146 6.173889 4.080070 2.086701 26 C 4.698799 8.731880 12.401519 6.498336 7.842359 27 C 4.972763 8.057024 11.024735 4.851515 6.790812 28 C 6.074041 10.006856 13.503216 7.428250 8.886851 29 C 6.290233 9.421860 12.245222 6.033820 7.971034 30 C 6.756130 10.315383 13.431254 7.227598 8.942951 31 C 8.189865 11.714280 14.696395 8.466611 10.204712 32 H 2.789598 2.388896 6.068037 3.304289 4.042029 33 H 3.266873 3.868572 7.410849 2.536355 2.078907 34 H 3.216428 2.282517 6.429534 3.350099 2.061162 35 H 4.400103 4.970326 6.903383 2.508309 5.191471 36 H 4.818934 3.955223 5.429818 3.119899 5.134190 37 H 3.892188 4.677706 7.063561 3.836413 5.915738 38 H 5.159653 4.537289 6.320797 0.973346 2.547341 39 H 6.418621 4.489401 4.494741 2.348037 3.910104 40 H 6.953091 2.580265 2.608274 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773601 5.424363 42 H 5.676763 2.968608 5.834077 4.872655 2.128624 43 H 2.451552 6.817868 11.089241 6.079582 6.629731 44 H 7.964958 5.997286 6.592017 4.683330 3.127457 45 H 4.424565 8.705428 12.639156 6.988522 8.072396 46 H 4.904318 7.432802 10.098187 3.922712 6.118454 47 H 6.775133 10.868887 14.499786 8.468405 9.800083 48 H 7.116333 9.899390 12.364261 6.201368 8.286206 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049323 2.253827 0.000000 9 N 7.614702 10.958464 13.049629 0.000000 10 C 3.212567 2.969935 4.411955 10.373981 0.000000 11 C 2.488154 4.469118 5.834385 10.046550 1.555593 12 C 3.590220 2.427638 3.601581 10.458252 1.547724 13 C 4.647536 3.294175 4.151064 11.797243 1.531818 14 C 2.992284 5.402928 6.896075 10.062405 2.546721 15 C 1.296247 4.945920 6.476148 8.869245 2.534386 16 C 5.514494 4.082359 4.242813 12.910882 2.561648 17 C 5.450076 3.619743 4.526178 12.159803 2.551252 18 C 1.380626 6.098156 7.852318 6.862654 4.404753 19 C 6.839940 4.972629 4.702309 14.200874 3.854669 20 C 6.787326 4.588563 4.960698 13.510219 3.842386 21 C 6.100814 2.198877 1.322750 12.516190 3.526178 22 C 2.315741 6.492981 7.947642 7.762000 4.759992 23 C 7.360902 5.158276 5.022414 14.445673 4.320819 24 C 2.460518 6.874337 8.790681 5.387768 5.526450 25 C 6.532130 1.322008 1.355502 12.110876 4.072687 26 C 3.739743 8.072485 9.901603 4.831521 6.815088 27 C 2.841774 6.697744 8.795167 4.832428 5.588215 28 C 4.877894 8.964653 10.882456 3.509046 7.920816 29 C 4.226067 7.744917 9.882919 3.508934 6.889189 30 C 5.070861 8.817259 10.873044 2.595999 7.951748 31 C 6.474840 9.976687 12.058220 1.158023 9.281885 32 H 3.328664 4.933886 5.913576 10.941130 2.140853 33 H 3.033952 2.720941 4.204937 9.487121 2.159550 34 H 3.995570 3.302476 3.914499 11.065443 2.200597 35 H 2.751193 5.336752 7.093572 9.271103 2.809734 36 H 4.032197 5.491673 6.787321 11.024439 2.768890 37 H 3.215344 6.409062 7.848828 10.085299 3.494321 38 H 3.797862 2.055209 4.152951 9.740342 1.936726 39 H 5.212498 3.577064 4.908174 11.445800 2.724767 40 H 7.582954 5.776260 5.184039 15.051448 4.715226 41 H 7.523452 5.203282 5.605538 13.909300 4.717900 42 H 6.400240 3.226300 2.155050 13.071939 3.916519 43 H 3.358605 7.323505 8.675114 7.725187 5.770457 44 H 7.265479 2.101903 2.150913 12.360145 4.910852 45 H 4.092398 8.463833 10.135015 5.635983 7.100205 46 H 2.469261 5.932232 8.091674 5.651793 4.804752 47 H 5.842724 9.921750 11.777389 3.488640 8.902052 48 H 4.861376 7.893084 10.094055 3.487857 7.223540 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902101 3.060327 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167443 3.064904 1.393609 3.842072 4.493779 17 C 3.548180 3.661086 1.395485 3.583107 4.888551 18 C 3.670899 4.423697 5.880132 4.269739 2.216339 19 C 4.441379 4.372718 2.449588 4.855462 5.829072 20 C 4.722693 4.816543 2.436770 4.643047 6.144649 21 C 4.797881 2.528004 3.431145 6.003086 5.393368 22 C 3.914127 4.505156 6.161812 4.777070 2.434757 23 C 5.056729 5.074419 2.789001 5.162712 6.512453 24 C 4.939840 5.570895 7.019272 5.312003 3.585225 25 C 5.598228 3.473735 4.010455 6.515852 6.179951 26 C 6.159175 6.716595 8.316774 6.568968 4.720260 27 C 5.224666 5.822235 7.024052 5.364043 4.127367 28 C 7.354167 7.855853 9.421994 7.643061 5.971360 29 C 6.588016 7.103831 8.298221 6.630996 5.513018 30 C 7.537122 8.023631 9.412986 7.668819 6.301246 31 C 8.921035 9.361518 10.721544 8.980805 7.721404 32 H 1.095026 2.807069 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189104 2.641991 34 H 2.721568 1.089888 2.897714 4.203726 3.032329 35 H 2.160379 4.171547 3.510871 1.090479 2.737330 36 H 2.170091 4.239872 2.691541 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722552 38 H 3.227403 2.449602 2.686441 3.765763 3.750083 39 H 3.734347 3.917320 2.133454 3.576353 4.908108 40 H 5.159648 5.044414 3.426063 5.647461 6.479546 41 H 5.603597 5.735989 3.423553 5.339164 6.998868 42 H 4.941868 2.860904 3.751945 6.230065 5.527924 43 H 4.948928 5.362885 7.158449 5.825837 3.494337 44 H 6.457741 4.456822 4.797709 7.243014 7.037707 45 H 6.334184 6.887180 8.583437 6.863117 4.839228 46 H 4.579989 5.212780 6.172630 4.622239 3.727303 47 H 8.291490 8.764141 10.409934 8.611911 6.866476 48 H 7.059683 7.540753 8.549408 6.971553 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767487 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401573 4.185875 6.868528 4.128866 4.805682 22 C 6.651428 7.246888 1.368359 8.006978 8.521081 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910269 7.745734 1.475051 9.257620 9.116912 25 C 4.533763 4.154339 7.383663 5.130466 4.786732 26 C 9.125239 9.106562 2.508086 10.486773 10.473623 27 C 8.098386 7.515911 2.484279 9.394697 8.888341 28 C 10.321112 10.100864 3.778926 11.674092 11.479332 29 C 9.421824 8.687398 3.763702 10.699800 10.047163 30 C 10.453328 9.913214 4.266679 11.770255 11.286011 31 C 11.807310 11.138913 5.704639 13.108805 12.500364 32 H 2.765818 3.845693 4.315069 3.985492 4.810485 33 H 4.123063 4.471047 3.658272 5.449169 5.722676 34 H 2.942123 4.210398 4.678870 4.230094 5.210264 35 H 4.552810 3.775087 4.070736 5.569213 4.934504 36 H 3.383034 2.957972 5.335180 4.158123 3.802924 37 H 4.575415 4.589120 4.290358 5.533029 5.540161 38 H 3.962982 2.852508 4.917313 5.013082 4.166517 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153606 3.872172 8.655860 1.082675 3.413324 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334828 4.694004 7.093382 3.997003 5.205265 43 H 7.566885 8.281935 2.213608 8.913897 9.544527 44 H 5.408033 4.673707 8.124529 5.877120 5.189388 45 H 9.248787 9.498287 2.735456 10.613619 10.840178 46 H 7.329489 6.550646 2.673134 8.580919 7.912123 47 H 11.257255 11.134348 4.655281 12.619152 12.511487 48 H 9.760960 8.771226 4.633783 10.983292 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756788 8.825573 0.000000 24 C 7.932666 2.536755 9.768170 0.000000 25 C 2.091380 7.701586 5.218106 8.161558 0.000000 26 C 9.016675 3.022850 11.071965 1.401331 9.327149 27 C 8.097760 3.766679 9.713783 1.400830 7.978453 28 C 10.092643 4.404630 12.174687 2.421930 10.200887 29 C 9.278312 4.948052 10.948605 2.421956 8.979546 30 C 10.209977 5.203198 12.118231 2.791769 10.042154 31 C 11.472157 6.616984 13.395276 4.229745 11.160883 32 H 4.769907 4.230657 4.837879 5.697189 5.924879 33 H 3.245937 3.816542 6.102169 4.690363 3.888579 34 H 2.642890 4.443040 5.188472 5.969779 4.134629 35 H 6.321157 4.869409 5.695641 4.862482 6.510623 36 H 5.984883 5.798555 4.303491 6.374876 6.461484 37 H 6.875293 4.678240 5.931021 5.331018 7.535734 38 H 3.771042 5.621910 5.057835 5.622013 3.251373 39 H 4.681278 7.217046 3.372359 7.354214 4.239331 40 H 4.580726 8.523528 2.163012 9.986189 5.828798 41 H 5.642707 9.388618 2.141469 9.781371 5.301369 42 H 1.081183 6.860301 4.882261 8.271665 3.152297 43 H 7.556096 1.079913 9.796087 2.941720 8.487505 44 H 3.135697 8.551166 5.751579 8.773868 1.080495 45 H 9.161709 2.727303 11.317064 2.161939 9.694126 46 H 7.452141 4.030746 8.802833 2.146602 7.216459 47 H 10.967304 5.068589 13.169404 3.406316 11.137845 48 H 9.607235 5.890282 11.100384 3.406659 9.083352 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152137 8.075716 7.531144 8.391601 33 H 5.790994 4.968539 6.890031 6.212730 7.070288 34 H 7.000875 6.436893 8.233025 7.758068 8.565596 35 H 6.182783 4.661265 7.123079 5.844542 6.977058 36 H 7.650671 6.348491 8.708103 7.583898 8.677949 37 H 6.461628 5.534634 7.555174 6.775323 7.690768 38 H 6.961056 5.265420 7.823498 6.355156 7.558993 39 H 8.745028 6.945280 9.631401 8.024835 9.310714 40 H 11.157123 10.229994 12.392812 11.561931 12.577261 41 H 11.162605 9.422451 12.094642 10.502260 11.793788 42 H 9.285904 8.598204 10.441536 9.833483 10.689239 43 H 2.916432 4.304151 4.247116 5.302383 5.277115 44 H 9.946152 8.446762 10.719052 9.338858 10.440365 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395823 3.329842 0.000000 34 H 9.944231 2.562700 1.782589 0.000000 35 H 8.225644 3.061660 4.268076 4.699100 0.000000 36 H 9.962451 2.502749 4.747443 4.522411 1.777525 37 H 9.003371 2.488264 4.908822 4.831630 1.774765 38 H 8.739346 4.038688 2.567067 3.506804 3.449903 39 H 10.467697 4.299868 4.513670 4.670844 3.444430 40 H 13.942302 4.520556 6.127528 4.696463 6.455536 41 H 12.944046 5.784575 6.577342 6.217753 5.485588 42 H 11.998142 4.678497 3.636796 2.534850 6.706999 43 H 6.619226 5.166829 4.631548 5.204883 5.932003 44 H 11.470946 6.865007 4.778155 5.186414 7.124646 45 H 4.587410 6.826090 5.996160 7.005285 6.638255 46 H 4.600929 5.591826 4.464466 5.936743 3.820806 47 H 2.674192 8.951258 7.785071 9.073332 8.137829 48 H 2.673171 8.067465 6.698102 8.297834 6.072966 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962858 4.800760 0.000000 39 H 3.093383 4.631358 2.391058 0.000000 40 H 4.977870 6.202299 5.988736 4.955757 0.000000 41 H 4.459619 6.229427 4.725963 2.502005 4.297544 42 H 6.205812 6.991656 4.582244 5.346691 4.211626 43 H 6.842895 5.655456 6.600196 8.272004 9.364272 44 H 7.148116 8.296823 3.768506 4.600384 6.604076 45 H 7.950587 6.661331 7.481493 9.248906 11.196145 46 H 5.532117 4.945113 4.343766 5.923237 9.467850 47 H 9.688495 8.460752 8.857917 10.691068 13.300758 48 H 7.839226 7.199024 6.447371 8.003395 11.901984 41 42 43 44 45 41 H 0.000000 42 H 6.128413 0.000000 43 H 10.430951 7.511394 0.000000 44 H 5.504402 4.168697 9.340393 0.000000 45 H 11.600736 9.309143 2.267583 10.392431 0.000000 46 H 8.400482 8.019944 4.773714 7.653187 4.295278 47 H 13.147817 11.269411 4.703297 11.666490 2.461429 48 H 10.446674 10.252960 6.322230 9.328119 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552730780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3041 1997. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1487 427. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000666 -0.000003211 -0.000001983 2 9 0.000000481 -0.000002409 -0.000000234 3 9 -0.000000368 0.000001286 0.000000518 4 8 -0.000000357 0.000001339 0.000000557 5 7 -0.000000184 -0.000001125 0.000003033 6 7 0.000000101 -0.000000105 -0.000001451 7 7 -0.000000301 0.000000179 0.000003856 8 7 -0.000000143 -0.000001304 0.000005141 9 7 -0.000000511 0.000002718 -0.000000897 10 6 0.000000075 -0.000000012 0.000000344 11 6 0.000000156 -0.000000404 -0.000001516 12 6 0.000000207 -0.000001362 0.000001427 13 6 -0.000000165 0.000000339 0.000000256 14 6 -0.000000041 0.000001033 -0.000002747 15 6 0.000000443 -0.000001057 -0.000001770 16 6 0.000000250 -0.000000864 0.000000188 17 6 -0.000000389 0.000001908 0.000000610 18 6 0.000000220 -0.000001133 -0.000001738 19 6 -0.000000017 -0.000000598 0.000000034 20 6 -0.000000485 0.000002266 0.000000669 21 6 0.000000333 -0.000002053 0.000003987 22 6 0.000000718 -0.000002816 -0.000001806 23 6 -0.000000079 0.000000981 0.000000500 24 6 0.000000164 -0.000000292 -0.000001538 25 6 -0.000000232 0.000000189 0.000005280 26 6 0.000000320 -0.000001208 -0.000001947 27 6 -0.000000256 0.000001361 -0.000000900 28 6 0.000000144 -0.000000397 -0.000001693 29 6 -0.000000409 0.000002168 -0.000000841 30 6 -0.000000198 0.000001235 -0.000001165 31 6 -0.000000148 0.000002218 -0.000001219 32 1 0.000000376 -0.000001469 -0.000001947 33 1 0.000000177 -0.000001417 0.000001634 34 1 0.000000395 -0.000002602 0.000000975 35 1 -0.000000223 0.000002018 -0.000002408 36 1 -0.000000106 0.000001489 -0.000002724 37 1 0.000000123 0.000000670 -0.000004040 38 1 -0.000000357 0.000001572 0.000001888 39 1 -0.000000594 0.000002887 0.000000802 40 1 0.000000328 -0.000001595 0.000000001 41 1 -0.000000714 0.000003490 0.000000919 42 1 0.000000334 -0.000003137 0.000003378 43 1 0.000000852 -0.000003748 -0.000002024 44 1 -0.000000598 0.000001029 0.000006165 45 1 0.000000603 -0.000002445 -0.000002364 46 1 -0.000000326 0.000001978 -0.000000698 47 1 0.000000343 -0.000001017 -0.000002076 48 1 -0.000000612 0.000003428 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001697 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 0.000000093 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= 1.64D-11 DEPred=-2.70D-11 R=-6.06D-01 Trust test=-6.06D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00188 0.00302 0.00341 0.00511 0.00644 Eigenvalues --- 0.00967 0.01014 0.01300 0.01514 0.01533 Eigenvalues --- 0.01643 0.01857 0.01995 0.02094 0.02116 Eigenvalues --- 0.02149 0.02158 0.02189 0.02197 0.02201 Eigenvalues --- 0.02204 0.02216 0.02224 0.02240 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02338 0.02492 Eigenvalues --- 0.02510 0.02814 0.03008 0.03244 0.04103 Eigenvalues --- 0.04890 0.05211 0.05306 0.05603 0.05647 Eigenvalues --- 0.05723 0.05913 0.06311 0.06538 0.07388 Eigenvalues --- 0.07955 0.08168 0.08761 0.09287 0.12397 Eigenvalues --- 0.14412 0.14932 0.15264 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16010 0.16022 Eigenvalues --- 0.16050 0.16054 0.16114 0.16278 0.17326 Eigenvalues --- 0.17986 0.20332 0.20771 0.21267 0.22064 Eigenvalues --- 0.22539 0.22765 0.23051 0.23724 0.24140 Eigenvalues --- 0.24272 0.24610 0.24934 0.25009 0.25265 Eigenvalues --- 0.25712 0.25915 0.26634 0.26975 0.27960 Eigenvalues --- 0.28615 0.29367 0.30268 0.31164 0.31694 Eigenvalues --- 0.32516 0.33674 0.34081 0.34295 0.34551 Eigenvalues --- 0.34575 0.34634 0.35002 0.35103 0.35335 Eigenvalues --- 0.35467 0.35484 0.35561 0.35630 0.35637 Eigenvalues --- 0.35708 0.35866 0.35947 0.36303 0.36654 Eigenvalues --- 0.37501 0.40229 0.41545 0.42381 0.42785 Eigenvalues --- 0.43245 0.43431 0.44447 0.46002 0.46279 Eigenvalues --- 0.46543 0.46886 0.47318 0.47574 0.47688 Eigenvalues --- 0.48272 0.49593 0.50327 0.51388 0.52280 Eigenvalues --- 0.52944 0.53216 0.55405 0.56580 0.60687 Eigenvalues --- 0.63554 0.66346 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.82577797D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44920 0.55080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 0.00000 2.49964 R14 2.56153 0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 -0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 0.00000 1.87589 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 -0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 -0.00000 0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 0.00000 -0.00000 1.92095 A19 1.91126 0.00000 -0.00000 0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 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A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 -0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 -0.00000 0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 0.00000 -0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 -0.00000 0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 -0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 -0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 0.00000 -0.00000 0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A71 2.07702 -0.00000 0.00000 -0.00000 0.00000 2.07702 A72 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.830455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551662 2.612936 2 9 0 -3.555103 -0.922814 1.741021 3 9 0 -6.939256 -0.986333 -1.489693 4 8 0 -0.783661 0.305897 -1.222781 5 7 0 -2.202661 2.004550 0.783898 6 7 0 1.568932 -1.037422 0.238783 7 7 0 -1.993804 2.742336 -0.326034 8 7 0 -3.828347 3.466530 0.764714 9 7 0 8.696015 0.782064 -1.730442 10 6 0 -1.506524 -0.179908 -0.117324 11 6 0 -0.867713 -1.538437 0.290340 12 6 0 -1.386794 0.833839 1.046047 13 6 0 -2.976340 -0.397636 -0.489752 14 6 0 -0.783184 -2.491323 -0.904681 15 6 0 0.498403 -1.350272 0.899350 16 6 0 -3.934560 -0.763543 0.453685 17 6 0 -3.420673 -0.238462 -1.802995 18 6 0 2.668656 -0.933054 1.066939 19 6 0 -5.270123 -0.967435 0.153963 20 6 0 -4.752580 -0.434088 -2.157530 21 6 0 -3.305248 2.438812 1.412657 22 6 0 2.415551 -1.174333 2.389864 23 6 0 -5.652260 -0.795294 -1.167871 24 6 0 3.973395 -0.574190 0.479870 25 6 0 -2.992457 3.607960 -0.292959 26 6 0 5.157644 -0.666638 1.223333 27 6 0 4.033524 -0.131420 -0.847784 28 6 0 6.374788 -0.316671 0.660811 29 6 0 5.246258 0.219552 -1.421619 30 6 0 6.420269 0.128630 -0.665915 31 6 0 7.680868 0.490573 -1.255544 32 1 0 -1.519941 -1.970052 1.056753 33 1 0 -0.342300 1.143729 1.130165 34 1 0 -1.717413 0.407335 1.992959 35 1 0 -0.124241 -2.073186 -1.666323 36 1 0 -1.773021 -2.650712 -1.338327 37 1 0 -0.383653 -3.455793 -0.584245 38 1 0 -1.025748 1.241046 -1.342336 39 1 0 -2.695437 0.037645 -2.559353 40 1 0 -5.980281 -1.247158 0.921828 41 1 0 -5.094468 -0.311533 -3.178029 42 1 0 -3.673170 1.985838 2.322824 43 1 0 3.094753 -1.143902 3.228893 44 1 0 -3.114142 4.364729 -1.054511 45 1 0 5.135025 -1.025790 2.246407 46 1 0 3.116508 -0.064191 -1.421062 47 1 0 7.289136 -0.391396 1.238445 48 1 0 5.289840 0.564399 -2.448595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531811 4.239663 6.295431 0.000000 5 N 4.975183 3.363725 6.045655 2.987598 0.000000 6 N 2.561260 5.340935 8.682137 3.078208 4.876028 7 N 5.885886 4.488173 6.301951 2.864408 1.349036 8 N 7.044491 4.504906 5.881165 4.817659 2.186460 9 N 9.345425 12.847083 15.736801 9.505194 11.251556 10 C 3.802656 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351140 2.387083 3.818173 12 C 3.569623 2.875827 6.369681 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826881 14 C 3.953376 4.140470 6.364311 2.815249 5.007902 15 C 1.744671 4.161976 7.820407 2.981615 4.308586 16 C 5.224513 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754416 3.634099 18 C 2.535090 6.260165 9.942394 4.323923 5.695556 19 C 6.535729 2.337101 2.342641 4.862627 4.317272 20 C 7.373149 4.107494 2.352134 4.144111 4.593587 21 C 5.819582 3.386854 5.775922 4.225311 1.341499 22 C 1.715363 6.011070 10.129103 5.047498 5.832007 23 C 7.479772 3.588312 1.340308 4.991882 4.852655 24 C 3.981171 7.641356 11.096621 5.128660 6.699701 25 C 7.008951 4.998155 6.173891 4.080069 2.086701 26 C 4.698799 8.731872 12.401521 6.498338 7.842349 27 C 4.972762 8.057014 11.024738 4.851510 6.790785 28 C 6.074041 10.006847 13.503218 7.428250 8.886836 29 C 6.290232 9.421849 12.245226 6.033814 7.971005 30 C 6.756130 10.315373 13.431257 7.227595 8.942928 31 C 8.189865 11.714270 14.696399 8.466607 10.204685 32 H 2.789596 2.388894 6.068037 3.304289 4.042032 33 H 3.266881 3.868572 7.410847 2.536359 2.078908 34 H 3.216435 2.282514 6.429527 3.350099 2.061162 35 H 4.400099 4.970329 6.903397 2.508307 5.191469 36 H 4.818931 3.955229 5.429830 3.119892 5.134189 37 H 3.892183 4.677707 7.063569 3.836411 5.915738 38 H 5.159659 4.537291 6.320800 0.973346 2.547338 39 H 6.418625 4.489401 4.494742 2.348036 3.910098 40 H 6.953085 2.580264 2.608275 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424357 42 H 5.676769 2.968617 5.834073 4.872656 2.128624 43 H 2.451553 6.817860 11.089239 6.079589 6.629732 44 H 7.964965 5.997296 6.592022 4.683329 3.127457 45 H 4.424565 8.705421 12.639157 6.988526 8.072393 46 H 4.904318 7.432792 10.098190 3.922703 6.118422 47 H 6.775133 10.868878 14.499788 8.468406 9.800071 48 H 7.116332 9.899379 12.364265 6.201359 8.286170 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049312 2.253827 0.000000 9 N 7.614702 10.958433 13.049590 0.000000 10 C 3.212564 2.969935 4.411957 10.373974 0.000000 11 C 2.488154 4.469118 5.834387 10.046550 1.555593 12 C 3.590210 2.427638 3.601581 10.458232 1.547724 13 C 4.647535 3.294177 4.151069 11.797240 1.531818 14 C 2.992288 5.402926 6.896079 10.062413 2.546721 15 C 1.296247 4.945918 6.476147 8.869245 2.534385 16 C 5.514491 4.082362 4.242821 12.910876 2.561648 17 C 5.450078 3.619742 4.526179 12.159806 2.551252 18 C 1.380626 6.098147 7.852307 6.862654 4.404751 19 C 6.839939 4.972632 4.702316 14.200871 3.854669 20 C 6.787330 4.588561 4.960699 13.510224 3.842387 21 C 6.100803 2.198877 1.322750 12.516157 3.526180 22 C 2.315741 6.492981 7.947640 7.761999 4.759993 23 C 7.360904 5.158276 5.022418 14.445675 4.320819 24 C 2.460518 6.874321 8.790661 5.387768 5.526446 25 C 6.532119 1.322009 1.355502 12.110839 4.072688 26 C 3.739743 8.072474 9.901588 4.831521 6.815086 27 C 2.841775 6.697714 8.795136 4.832428 5.588207 28 C 4.877893 8.964637 10.882434 3.509046 7.920812 29 C 4.226067 7.744884 9.882883 3.508934 6.889181 30 C 5.070861 8.817233 10.873012 2.595999 7.951741 31 C 6.474840 9.976658 12.058184 1.158023 9.281878 32 H 3.328665 4.933888 5.913582 10.941131 2.140853 33 H 3.033939 2.720942 4.204935 9.487097 2.159551 34 H 3.995562 3.302476 3.914498 11.065425 2.200596 35 H 2.751194 5.336749 7.093574 9.271110 2.809734 36 H 4.032200 5.491671 6.787326 11.024447 2.768888 37 H 3.215351 6.409061 7.848832 10.085315 3.494321 38 H 3.797857 2.055206 4.152950 9.740327 1.936726 39 H 5.212502 3.577060 4.908172 11.445804 2.724766 40 H 7.582951 5.776264 5.184048 15.051443 4.715226 41 H 7.523457 5.203278 5.605536 13.909309 4.717900 42 H 6.400231 3.226300 2.155050 13.071908 3.916520 43 H 3.358605 7.323507 8.675112 7.725185 5.770459 44 H 7.265468 2.101903 2.150913 12.360104 4.910854 45 H 4.092397 8.463830 10.135008 5.635983 7.100205 46 H 2.469262 5.932197 8.091638 5.651793 4.804742 47 H 5.842723 9.921736 11.777370 3.488640 8.902049 48 H 4.861377 7.893044 10.094011 3.487858 7.223529 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842076 4.493777 17 C 3.548182 3.661084 1.395485 3.583113 4.888553 18 C 3.670899 4.423689 5.880131 4.269741 2.216338 19 C 4.441380 4.372716 2.449588 4.855469 5.829070 20 C 4.722695 4.816540 2.436769 4.643055 6.144651 21 C 4.797883 2.528004 3.431147 6.003090 5.393367 22 C 3.914127 4.505155 6.161812 4.777069 2.434757 23 C 5.056731 5.074417 2.789001 5.162720 6.512454 24 C 4.939840 5.570882 7.019270 5.312007 3.585224 25 C 5.598230 3.473735 4.010459 6.515853 6.179949 26 C 6.159175 6.716586 8.316773 6.568969 4.720259 27 C 5.224667 5.822214 7.024048 5.364052 4.127367 28 C 7.354167 7.855841 9.421992 7.643064 5.971359 29 C 6.588017 7.103809 8.298217 6.631006 5.513018 30 C 7.537123 8.023613 9.412983 7.668826 6.301246 31 C 8.921036 9.361499 10.721541 8.980812 7.721405 32 H 1.095026 2.807071 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897710 4.203726 3.032327 35 H 2.160379 4.171545 3.510877 1.090479 2.737329 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765761 3.750083 39 H 3.734348 3.917318 2.133453 3.576357 4.908111 40 H 5.159648 5.044412 3.426063 5.647468 6.479543 41 H 5.603600 5.735986 3.423553 5.339172 6.998871 42 H 4.941871 2.860904 3.751946 6.230070 5.527923 43 H 4.948928 5.362885 7.158449 5.825836 3.494337 44 H 6.457742 4.456822 4.797714 7.243014 7.037705 45 H 6.334183 6.887178 8.583437 6.863114 4.839227 46 H 4.579991 5.212755 6.172626 4.622252 3.727304 47 H 8.291489 8.764131 10.409933 8.611912 6.866476 48 H 7.059684 7.540727 8.549404 6.971565 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633798 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401578 4.185874 6.868517 4.128869 4.805680 22 C 6.651424 7.246891 1.368359 8.006975 8.521083 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910265 7.745736 1.475051 9.257617 9.116916 25 C 4.533770 4.154340 7.383653 5.130472 4.786733 26 C 9.125235 9.106565 2.508086 10.486770 10.473627 27 C 8.098380 7.515913 2.484279 9.394694 8.888345 28 C 10.321107 10.100867 3.778926 11.674088 11.479336 29 C 9.421818 8.687400 3.763702 10.699797 10.047167 30 C 10.453323 9.913216 4.266680 11.770252 11.286015 31 C 11.807305 11.138915 5.704639 13.108802 12.500369 32 H 2.765816 3.845692 4.315069 3.985491 4.810485 33 H 4.123062 4.471048 3.658262 5.449167 5.722676 34 H 2.942118 4.210394 4.678863 4.230088 5.210258 35 H 4.552816 3.775097 4.070737 5.569222 4.934517 36 H 3.383041 2.957976 5.335181 4.158133 3.802932 37 H 4.575418 4.589124 4.290363 5.533034 5.540167 38 H 3.962985 2.852510 4.917310 5.013084 4.166520 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334831 4.694002 7.093373 3.997004 5.205261 43 H 7.566881 8.281938 2.213608 8.913893 9.544529 44 H 5.408041 4.673709 8.124519 5.877128 5.189390 45 H 9.248784 9.498290 2.735456 10.613616 10.840181 46 H 7.329483 6.550647 2.673134 8.580917 7.912127 47 H 11.257251 11.134351 4.655281 12.619149 12.511491 48 H 9.760953 8.771227 4.633783 10.983289 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836467 0.000000 23 C 4.756788 8.825572 0.000000 24 C 7.932648 2.536755 9.768171 0.000000 25 C 2.091380 7.701584 5.218109 8.161540 0.000000 26 C 9.016662 3.022850 11.071966 1.401331 9.327136 27 C 8.097732 3.766678 9.713784 1.400830 7.978421 28 C 10.092624 4.404630 12.174688 2.421930 10.200866 29 C 9.278280 4.948052 10.948606 2.421955 8.979510 30 C 10.209950 5.203197 12.118232 2.791769 10.042123 31 C 11.472126 6.616984 13.395277 4.229745 11.160848 32 H 4.769913 4.230656 4.837879 5.697189 5.924883 33 H 3.245936 3.816542 6.102168 4.690347 3.888579 34 H 2.642890 4.443039 5.188466 5.969768 4.134628 35 H 6.321159 4.869407 5.695652 4.862484 6.510623 36 H 5.984888 5.798555 4.303501 6.374879 6.461485 37 H 6.875296 4.678240 5.931028 5.331027 7.535736 38 H 3.771040 5.621913 5.057838 5.622006 3.251371 39 H 4.681274 7.217051 3.372359 7.354219 4.239329 40 H 4.580730 8.523522 2.163012 9.986184 5.828805 41 H 5.642703 9.388622 2.141469 9.781377 5.301368 42 H 1.081183 6.860298 4.882258 8.271649 3.152296 43 H 7.556094 1.079913 9.796085 2.941719 8.487505 44 H 3.135697 8.551165 5.751584 8.773849 1.080495 45 H 9.161704 2.727304 11.317064 2.161939 9.694121 46 H 7.452109 4.030746 8.802835 2.146602 7.216422 47 H 10.967288 5.068589 13.169405 3.406316 11.137828 48 H 9.607196 5.890281 11.100386 3.406658 9.083307 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152138 8.075716 7.531145 8.391602 33 H 5.790984 4.968514 6.890017 6.212704 7.070267 34 H 7.000868 6.436875 8.233014 7.758049 8.565580 35 H 6.182782 4.661274 7.123080 5.844551 6.977064 36 H 7.650671 6.348499 8.708105 7.583906 8.677954 37 H 6.461633 5.534651 7.555182 6.775342 7.690782 38 H 6.961052 5.265405 7.823491 6.355139 7.558981 39 H 8.745033 6.945285 9.631406 8.024840 9.310719 40 H 11.157118 10.229990 12.392807 11.561927 12.577256 41 H 11.162610 9.422458 12.094649 10.502268 11.793796 42 H 9.285891 8.598178 10.441518 9.833454 10.689214 43 H 2.916432 4.304150 4.247115 5.302381 5.277113 44 H 9.946138 8.446729 10.719031 9.338820 10.440332 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395800 3.329844 0.000000 34 H 9.944214 2.562703 1.782589 0.000000 35 H 8.225651 3.061660 4.268072 4.699099 0.000000 36 H 9.962458 2.502750 4.747442 4.522412 1.777525 37 H 9.003386 2.488263 4.908820 4.831631 1.774765 38 H 8.739332 4.038688 2.567067 3.506802 3.449901 39 H 10.467702 4.299868 4.513670 4.670839 3.444439 40 H 13.942297 4.520554 6.127526 4.696457 6.455544 41 H 12.944054 5.784575 6.577341 6.217747 5.485602 42 H 11.998113 4.678504 3.636795 2.534850 6.707001 43 H 6.619225 5.166828 4.631549 5.204883 5.932001 44 H 11.470909 6.865010 4.778154 5.186414 7.124646 45 H 4.587410 6.826089 5.996157 7.005284 6.638251 46 H 4.600929 5.591827 4.464435 5.936722 3.820820 47 H 2.674192 8.951258 7.785060 9.073324 8.137829 48 H 2.673170 8.067467 6.698071 8.297811 6.072979 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800759 0.000000 39 H 3.093383 4.631361 2.391059 0.000000 40 H 4.977881 6.202303 5.988738 4.955757 0.000000 41 H 4.459626 6.229435 4.725965 2.502005 4.297544 42 H 6.205819 6.991661 4.582243 5.346687 4.211628 43 H 6.842894 5.655455 6.600200 8.272009 9.364264 44 H 7.148116 8.296824 3.768505 4.600382 6.604085 45 H 7.950585 6.661330 7.481494 9.248911 11.196140 46 H 5.532127 4.945135 4.343745 5.923241 9.467846 47 H 9.688497 8.460758 8.857912 10.691074 13.300752 48 H 7.839237 7.199046 6.447350 8.003399 11.901979 41 42 43 44 45 41 H 0.000000 42 H 6.128408 0.000000 43 H 10.430955 7.511392 0.000000 44 H 5.504402 4.168696 9.340393 0.000000 45 H 11.600741 9.309138 2.267585 10.392426 0.000000 46 H 8.400489 8.019914 4.773713 7.653149 4.295278 47 H 13.147824 11.269396 4.703297 11.666473 2.461430 48 H 10.446682 10.252925 6.322228 9.328070 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555397367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2253 2121. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000770 -0.000003146 -0.000001944 2 9 0.000000483 -0.000002418 -0.000000179 3 9 -0.000000256 0.000001263 0.000000512 4 8 -0.000000304 0.000001383 0.000000677 5 7 0.000000115 -0.000001149 0.000003213 6 7 0.000000107 -0.000000206 -0.000001582 7 7 -0.000000412 0.000000201 0.000003875 8 7 -0.000000191 -0.000001403 0.000005142 9 7 -0.000000449 0.000002711 -0.000000970 10 6 -0.000000047 0.000000008 0.000000176 11 6 0.000000217 -0.000000531 -0.000001599 12 6 0.000000148 -0.000001441 0.000001475 13 6 -0.000000015 0.000000335 0.000000341 14 6 -0.000000040 0.000001074 -0.000002725 15 6 0.000000274 -0.000001069 -0.000001660 16 6 0.000000135 -0.000000883 0.000000015 17 6 -0.000000395 0.000001930 0.000000620 18 6 0.000000381 -0.000001161 -0.000001621 19 6 0.000000130 -0.000000616 0.000000188 20 6 -0.000000450 0.000002265 0.000000678 21 6 0.000000119 -0.000001908 0.000003860 22 6 0.000000588 -0.000002716 -0.000001895 23 6 -0.000000255 0.000000987 0.000000446 24 6 0.000000156 -0.000000292 -0.000001510 25 6 -0.000000220 0.000000297 0.000005282 26 6 0.000000309 -0.000001137 -0.000001885 27 6 -0.000000175 0.000001328 -0.000000965 28 6 0.000000216 -0.000000347 -0.000001767 29 6 -0.000000369 0.000002131 -0.000000891 30 6 -0.000000206 0.000001234 -0.000001208 31 6 -0.000000317 0.000002166 -0.000001060 32 1 0.000000394 -0.000001420 -0.000001966 33 1 0.000000173 -0.000001422 0.000001577 34 1 0.000000440 -0.000002572 0.000001019 35 1 -0.000000238 0.000002004 -0.000002408 36 1 -0.000000118 0.000001485 -0.000002729 37 1 0.000000123 0.000000657 -0.000004030 38 1 -0.000000411 0.000001534 0.000001866 39 1 -0.000000623 0.000002903 0.000000769 40 1 0.000000296 -0.000001606 -0.000000046 41 1 -0.000000717 0.000003478 0.000000903 42 1 0.000000425 -0.000003148 0.000003381 43 1 0.000000831 -0.000003752 -0.000002006 44 1 -0.000000581 0.000001030 0.000006163 45 1 0.000000595 -0.000002390 -0.000002344 46 1 -0.000000337 0.000001955 -0.000000699 47 1 0.000000310 -0.000000989 -0.000002064 48 1 -0.000000608 0.000003363 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001692 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 0.000000025 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 117 DE= 9.09D-13 DEPred=-1.83D-11 R=-4.97D-02 Trust test=-4.97D-02 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.20638578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 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-0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 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 0.000009 0.000004 NO Predicted change in Energy=-2.429934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551649 2.612939 2 9 0 -3.555106 -0.922812 1.741020 3 9 0 -6.939251 -0.986343 -1.489704 4 8 0 -0.783660 0.305904 -1.222775 5 7 0 -2.202668 2.004553 0.783903 6 7 0 1.568933 -1.037419 0.238784 7 7 0 -1.993811 2.742340 -0.326028 8 7 0 -3.828363 3.466523 0.764714 9 7 0 8.696020 0.782045 -1.730450 10 6 0 -1.506524 -0.179904 -0.117320 11 6 0 -0.867712 -1.538432 0.290344 12 6 0 -1.386798 0.833843 1.046052 13 6 0 -2.976338 -0.397634 -0.489752 14 6 0 -0.783183 -2.491318 -0.904676 15 6 0 0.498405 -1.350265 0.899353 16 6 0 -3.934560 -0.763543 0.453682 17 6 0 -3.420669 -0.238463 -1.802997 18 6 0 2.668658 -0.933049 1.066940 19 6 0 -5.270122 -0.967438 0.153957 20 6 0 -4.752574 -0.434092 -2.157536 21 6 0 -3.305259 2.438808 1.412658 22 6 0 2.415553 -1.174321 2.389865 23 6 0 -5.652256 -0.795299 -1.167879 24 6 0 3.973397 -0.574190 0.479869 25 6 0 -2.992468 3.607960 -0.292955 26 6 0 5.157648 -0.666648 1.223328 27 6 0 4.033526 -0.131413 -0.847783 28 6 0 6.374792 -0.316686 0.660805 29 6 0 5.246260 0.219554 -1.421620 30 6 0 6.420272 0.128622 -0.665919 31 6 0 7.680872 0.490560 -1.255549 32 1 0 -1.519939 -1.970047 1.056758 33 1 0 -0.342305 1.143736 1.130170 34 1 0 -1.717416 0.407338 1.992963 35 1 0 -0.124242 -2.073181 -1.666320 36 1 0 -1.773021 -2.650710 -1.338321 37 1 0 -0.383649 -3.455787 -0.584241 38 1 0 -1.025750 1.241051 -1.342331 39 1 0 -2.695432 0.037645 -2.559353 40 1 0 -5.980282 -1.247162 0.921820 41 1 0 -5.094459 -0.311539 -3.178035 42 1 0 -3.673182 1.985831 2.322825 43 1 0 3.094755 -1.143887 3.228895 44 1 0 -3.114156 4.364729 -1.054507 45 1 0 5.135030 -1.025806 2.246400 46 1 0 3.116508 -0.064176 -1.421059 47 1 0 7.289142 -0.391420 1.238436 48 1 0 5.289841 0.564406 -2.448594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531807 4.239662 6.295431 0.000000 5 N 4.975179 3.363722 6.045657 2.987599 0.000000 6 N 2.561260 5.340939 8.682135 3.078208 4.876035 7 N 5.885882 4.488169 6.301951 2.864410 1.349036 8 N 7.044489 4.504897 5.881160 4.817659 2.186460 9 N 9.345424 12.847090 15.736799 9.505197 11.251573 10 C 3.802654 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387083 3.818173 12 C 3.569619 2.875826 6.369683 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826882 14 C 3.953378 4.140468 6.364305 2.815251 5.007903 15 C 1.744671 4.161979 7.820406 2.981613 4.308587 16 C 5.224515 1.351514 3.585325 3.725909 3.281897 17 C 6.219248 3.611988 3.610803 2.754416 3.634102 18 C 2.535090 6.260170 9.942393 4.323921 5.695563 19 C 6.535732 2.337101 2.342641 4.862626 4.317272 20 C 7.373149 4.107494 2.352134 4.144111 4.593590 21 C 5.819580 3.386847 5.775921 4.225311 1.341499 22 C 1.715362 6.011075 10.129104 5.047494 5.832008 23 C 7.479774 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641361 11.096620 5.128660 6.699711 25 C 7.008948 4.998150 6.173890 4.080070 2.086701 26 C 4.698799 8.731879 12.401520 6.498339 7.842363 27 C 4.972762 8.057018 11.024735 4.851509 6.790792 28 C 6.074041 10.006855 13.503217 7.428252 8.886851 29 C 6.290232 9.421854 12.245223 6.033815 7.971014 30 C 6.756129 10.315379 13.431256 7.227597 8.942941 31 C 8.189865 11.714276 14.696397 8.466609 10.204700 32 H 2.789597 2.388896 6.068038 3.304289 4.042030 33 H 3.266877 3.868572 7.410848 2.536357 2.078907 34 H 3.216432 2.282516 6.429531 3.350099 2.061162 35 H 4.400102 4.970327 6.903387 2.508308 5.191470 36 H 4.818933 3.955225 5.429822 3.119896 5.134189 37 H 3.892186 4.677707 7.063563 3.836412 5.915738 38 H 5.159655 4.537290 6.320798 0.973346 2.547340 39 H 6.418623 4.489401 4.494741 2.348036 3.910102 40 H 6.953090 2.580265 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773601 5.424361 42 H 5.676767 2.968609 5.834072 4.872655 2.128624 43 H 2.451552 6.817866 11.089241 6.079585 6.629732 44 H 7.964962 5.997290 6.592019 4.683330 3.127458 45 H 4.424565 8.705428 12.639157 6.988527 8.072409 46 H 4.904317 7.432794 10.098187 3.922701 6.118425 47 H 6.775133 10.868886 14.499788 8.468409 9.800089 48 H 7.116332 9.899382 12.364262 6.201360 8.286178 6 7 8 9 10 6 N 0.000000 7 N 5.224820 0.000000 8 N 7.049319 2.253827 0.000000 9 N 7.614702 10.958451 13.049613 0.000000 10 C 3.212566 2.969935 4.411955 10.373978 0.000000 11 C 2.488154 4.469119 5.834385 10.046550 1.555593 12 C 3.590216 2.427639 3.601581 10.458244 1.547724 13 C 4.647535 3.294177 4.151064 11.797242 1.531818 14 C 2.992286 5.402928 6.896075 10.062410 2.546721 15 C 1.296247 4.945920 6.476148 8.869245 2.534385 16 C 5.514493 4.082360 4.242814 12.910880 2.561648 17 C 5.450076 3.619744 4.526176 12.159804 2.551252 18 C 1.380626 6.098153 7.852315 6.862654 4.404753 19 C 6.839940 4.972630 4.702309 14.200873 3.854669 20 C 6.787327 4.588563 4.960696 13.510221 3.842386 21 C 6.100810 2.198877 1.322750 12.516177 3.526178 22 C 2.315741 6.492981 7.947643 7.761999 4.759993 23 C 7.360903 5.158277 5.022412 14.445674 4.320819 24 C 2.460518 6.874331 8.790674 5.387768 5.526448 25 C 6.532126 1.322008 1.355502 12.110860 4.072688 26 C 3.739742 8.072489 9.901607 4.831520 6.815089 27 C 2.841776 6.697722 8.795145 4.832428 5.588209 28 C 4.877893 8.964653 10.882455 3.509046 7.920816 29 C 4.226068 7.744895 9.882896 3.508934 6.889183 30 C 5.070861 8.817248 10.873031 2.595999 7.951745 31 C 6.474840 9.976674 12.058205 1.158023 9.281882 32 H 3.328665 4.933887 5.913578 10.941131 2.140853 33 H 3.033947 2.720941 4.204937 9.487111 2.159551 34 H 3.995568 3.302476 3.914499 11.065435 2.200596 35 H 2.751194 5.336751 7.093571 9.271108 2.809734 36 H 4.032199 5.491673 6.787321 11.024444 2.768889 37 H 3.215347 6.409062 7.848828 10.085307 3.494321 38 H 3.797859 2.055209 4.152951 9.740335 1.936726 39 H 5.212499 3.577064 4.908172 11.445802 2.724767 40 H 7.582953 5.776262 5.184039 15.051446 4.715226 41 H 7.523453 5.203281 5.605535 13.909304 4.717900 42 H 6.400237 3.226300 2.155050 13.071927 3.916518 43 H 3.358605 7.323506 8.675115 7.725185 5.770458 44 H 7.265474 2.101903 2.150913 12.360128 4.910853 45 H 4.092395 8.463846 10.135029 5.635983 7.100208 46 H 2.469264 5.932199 8.091641 5.651793 4.804742 47 H 5.842722 9.921755 11.777395 3.488639 8.902053 48 H 4.861378 7.893053 10.094021 3.487858 7.223532 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842073 4.493778 17 C 3.548180 3.661085 1.395485 3.583109 4.888552 18 C 3.670899 4.423695 5.880131 4.269740 2.216338 19 C 4.441380 4.372717 2.449588 4.855465 5.829071 20 C 4.722694 4.816542 2.436770 4.643049 6.144650 21 C 4.797881 2.528004 3.431145 6.003087 5.393368 22 C 3.914127 4.505156 6.161812 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162715 6.512454 24 C 4.939840 5.570890 7.019271 5.312005 3.585225 25 C 5.598229 3.473735 4.010457 6.515852 6.179950 26 C 6.159174 6.716597 8.316775 6.568964 4.720258 27 C 5.224668 5.822220 7.024048 5.364053 4.127368 28 C 7.354167 7.855853 9.421994 7.643060 5.971359 29 C 6.588018 7.103817 8.298217 6.631006 5.513019 30 C 7.537123 8.023624 9.412984 7.668824 6.301246 31 C 8.921036 9.361510 10.721542 8.980809 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189104 2.641990 34 H 2.721568 1.089888 2.897713 4.203726 3.032329 35 H 2.160379 4.171547 3.510872 1.090479 2.737330 36 H 2.170091 4.239872 2.691541 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722553 38 H 3.227403 2.449602 2.686443 3.765762 3.750083 39 H 3.734347 3.917320 2.133454 3.576354 4.908109 40 H 5.159648 5.044413 3.426063 5.647464 6.479545 41 H 5.603598 5.735988 3.423553 5.339166 6.998869 42 H 4.941869 2.860904 3.751943 6.230065 5.527924 43 H 4.948928 5.362885 7.158449 5.825837 3.494337 44 H 6.457742 4.456822 4.797712 7.243014 7.037707 45 H 6.334181 6.887189 8.583439 6.863108 4.839226 46 H 4.579992 5.212757 6.172625 4.622256 3.727305 47 H 8.291488 8.764144 10.409935 8.611906 6.866475 48 H 7.059686 7.540734 8.549404 6.971567 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767488 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401574 4.185873 6.868525 4.128865 4.805680 22 C 6.651427 7.246889 1.368359 8.006977 8.521082 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910268 7.745734 1.475051 9.257619 9.116913 25 C 4.533766 4.154341 7.383659 5.130468 4.786733 26 C 9.125239 9.106563 2.508086 10.486773 10.473625 27 C 8.098382 7.515910 2.484279 9.394694 8.888342 28 C 10.321111 10.100866 3.778926 11.674091 11.479334 29 C 9.421820 8.687397 3.763702 10.699798 10.047164 30 C 10.453326 9.913214 4.266679 11.770254 11.286012 31 C 11.807308 11.138913 5.704639 13.108803 12.500366 32 H 2.765818 3.845693 4.315068 3.985492 4.810485 33 H 4.123063 4.471047 3.658269 5.449168 5.722676 34 H 2.942121 4.210397 4.678868 4.230092 5.210262 35 H 4.552811 3.775089 4.070737 5.569215 4.934508 36 H 3.383036 2.957973 5.335180 4.158126 3.802926 37 H 4.575416 4.589121 4.290360 5.533031 5.540163 38 H 3.962983 2.852509 4.917311 5.013083 4.166519 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655859 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334826 4.694001 7.093380 3.996999 5.205261 43 H 7.566884 8.281936 2.213608 8.913896 9.544528 44 H 5.408037 4.673709 8.124526 5.877123 5.189390 45 H 9.248788 9.498289 2.735456 10.613619 10.840179 46 H 7.329483 6.550643 2.673134 8.580916 7.912123 47 H 11.257256 11.134350 4.655281 12.619152 12.511489 48 H 9.760954 8.771224 4.633783 10.983289 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756786 8.825573 0.000000 24 C 7.932660 2.536754 9.768171 0.000000 25 C 2.091380 7.701586 5.218108 8.161551 0.000000 26 C 9.016679 3.022851 11.071966 1.401331 9.327153 27 C 8.097740 3.766677 9.713782 1.400830 7.978429 28 C 10.092643 4.404630 12.174688 2.421930 10.200886 29 C 9.278292 4.948051 10.948605 2.421955 8.979522 30 C 10.209966 5.203197 12.118231 2.791769 10.042140 31 C 11.472144 6.616983 13.395276 4.229745 11.160868 32 H 4.769909 4.230656 4.837880 5.697189 5.924882 33 H 3.245937 3.816543 6.102169 4.690357 3.888579 34 H 2.642890 4.443041 5.188470 5.969775 4.134629 35 H 6.321157 4.869409 5.695644 4.862484 6.510623 36 H 5.984884 5.798555 4.303494 6.374878 6.461485 37 H 6.875294 4.678240 5.931024 5.331022 7.535735 38 H 3.771041 5.621911 5.057836 5.622009 3.251373 39 H 4.681276 7.217048 3.372359 7.354216 4.239332 40 H 4.580725 8.523526 2.163012 9.986187 5.828800 41 H 5.642704 9.388620 2.141469 9.781373 5.301370 42 H 1.081183 6.860302 4.882256 8.271660 3.152297 43 H 7.556097 1.079913 9.796087 2.941719 8.487506 44 H 3.135697 8.551166 5.751582 8.773861 1.080495 45 H 9.161723 2.727306 11.317065 2.161939 9.694139 46 H 7.452112 4.030745 8.802832 2.146602 7.216425 47 H 10.967310 5.068589 13.169405 3.406316 11.137850 48 H 9.607206 5.890280 11.100383 3.406658 9.083317 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805642 6.152139 8.075715 7.531145 8.391602 33 H 5.790997 4.968521 6.890032 6.212713 7.070279 34 H 7.000878 6.436880 8.233025 7.758055 8.565589 35 H 6.182779 4.661276 7.123077 5.844553 6.977063 36 H 7.650667 6.348501 8.708101 7.583907 8.677952 37 H 6.461624 5.534650 7.555173 6.775339 7.690775 38 H 6.961058 5.265407 7.823498 6.355143 7.558987 39 H 8.745031 6.945280 9.631403 8.024836 9.310716 40 H 11.157122 10.229991 12.392811 11.561929 12.577259 41 H 11.162607 9.422453 12.094645 10.502262 11.793791 42 H 9.285908 8.598186 10.441536 9.833465 10.689229 43 H 2.916433 4.304148 4.247116 5.302380 5.277113 44 H 9.946156 8.446738 10.719052 9.338832 10.440350 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395813 3.329843 0.000000 34 H 9.944224 2.562702 1.782589 0.000000 35 H 8.225649 3.061660 4.268075 4.699100 0.000000 36 H 9.962456 2.502749 4.747443 4.522412 1.777525 37 H 9.003379 2.488263 4.908822 4.831631 1.774765 38 H 8.739339 4.038688 2.567067 3.506803 3.449901 39 H 10.467699 4.299868 4.513670 4.670842 3.444432 40 H 13.942300 4.520556 6.127527 4.696460 6.455539 41 H 12.944049 5.784575 6.577342 6.217751 5.485592 42 H 11.998131 4.678498 3.636796 2.534850 6.706998 43 H 6.619224 5.166829 4.631549 5.204884 5.932003 44 H 11.470930 6.865009 4.778155 5.186414 7.124646 45 H 4.587410 6.826086 5.996172 7.005295 6.638246 46 H 4.600929 5.591829 4.464438 5.936724 3.820826 47 H 2.674192 8.951256 7.785076 9.073336 8.137824 48 H 2.673171 8.067468 6.698078 8.297817 6.072982 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800759 0.000000 39 H 3.093382 4.631358 2.391059 0.000000 40 H 4.977874 6.202301 5.988737 4.955757 0.000000 41 H 4.459621 6.229429 4.725964 2.502005 4.297544 42 H 6.205812 6.991656 4.582244 5.346688 4.211623 43 H 6.842895 5.655456 6.600197 8.272006 9.364270 44 H 7.148116 8.296824 3.768506 4.600385 6.604079 45 H 7.950578 6.661318 7.481500 9.248909 11.196145 46 H 5.532132 4.945138 4.343744 5.923236 9.467846 47 H 9.688491 8.460746 8.857920 10.691071 13.300757 48 H 7.839240 7.199046 6.447353 8.003394 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128409 0.000000 43 H 10.430953 7.511395 0.000000 44 H 5.504403 4.168697 9.340393 0.000000 45 H 11.600738 9.309156 2.267589 10.392445 0.000000 46 H 8.400484 8.019917 4.773711 7.653151 4.295278 47 H 13.147820 11.269417 4.703299 11.666496 2.461430 48 H 10.446676 10.252934 6.322227 9.328081 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554009004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1536 403. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000711 -0.000003154 -0.000002020 2 9 0.000000485 -0.000002440 -0.000000179 3 9 -0.000000326 0.000001297 0.000000513 4 8 -0.000000312 0.000001419 0.000000634 5 7 -0.000000185 -0.000001215 0.000003122 6 7 0.000000169 -0.000000138 -0.000001546 7 7 -0.000000056 0.000000288 0.000003814 8 7 0.000000227 -0.000001108 0.000005435 9 7 -0.000000478 0.000002804 -0.000000929 10 6 0.000000010 -0.000000046 0.000000274 11 6 0.000000131 -0.000000384 -0.000001550 12 6 0.000000233 -0.000001423 0.000001394 13 6 -0.000000173 0.000000366 0.000000276 14 6 -0.000000030 0.000001010 -0.000002770 15 6 0.000000271 -0.000001133 -0.000001614 16 6 0.000000192 -0.000000845 0.000000061 17 6 -0.000000372 0.000001917 0.000000658 18 6 0.000000302 -0.000001087 -0.000001601 19 6 0.000000068 -0.000000603 0.000000120 20 6 -0.000000478 0.000002269 0.000000668 21 6 0.000000062 -0.000002020 0.000003792 22 6 0.000000674 -0.000002832 -0.000001860 23 6 -0.000000158 0.000000960 0.000000477 24 6 0.000000145 -0.000000312 -0.000001564 25 6 -0.000000665 -0.000000062 0.000005167 26 6 0.000000352 -0.000001103 -0.000001900 27 6 -0.000000205 0.000001278 -0.000000998 28 6 0.000000143 -0.000000326 -0.000001710 29 6 -0.000000343 0.000002083 -0.000000819 30 6 -0.000000172 0.000001301 -0.000001232 31 6 -0.000000286 0.000002051 -0.000001127 32 1 0.000000399 -0.000001446 -0.000001947 33 1 0.000000188 -0.000001419 0.000001610 34 1 0.000000408 -0.000002597 0.000000986 35 1 -0.000000228 0.000002009 -0.000002398 36 1 -0.000000093 0.000001484 -0.000002718 37 1 0.000000125 0.000000667 -0.000004036 38 1 -0.000000385 0.000001568 0.000001866 39 1 -0.000000595 0.000002899 0.000000794 40 1 0.000000318 -0.000001599 -0.000000018 41 1 -0.000000723 0.000003490 0.000000907 42 1 0.000000384 -0.000003121 0.000003366 43 1 0.000000834 -0.000003739 -0.000002043 44 1 -0.000000547 0.000001023 0.000006177 45 1 0.000000590 -0.000002364 -0.000002335 46 1 -0.000000320 0.000001924 -0.000000702 47 1 0.000000319 -0.000000951 -0.000002056 48 1 -0.000000611 0.000003358 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000062 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= -3.64D-11 DEPred=-2.43D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-8.57016552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 -0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A71 2.07702 -0.00000 0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 0.00000 0.00000 0.00000 0.00000 2.08729 A79 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 -0.00001 -0.00001 0.00622 D2 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 0.00001 0.00001 -0.00615 D4 3.12655 -0.00000 0.00000 0.00001 0.00001 3.12656 D5 -2.89926 0.00000 0.00000 0.00001 0.00001 -2.89925 D6 -0.82039 -0.00000 0.00000 0.00001 0.00001 -0.82038 D7 1.30180 -0.00000 0.00000 0.00001 0.00001 1.30181 D8 3.02892 0.00000 0.00000 0.00000 0.00000 3.02892 D9 0.01409 -0.00000 0.00000 -0.00001 -0.00001 0.01408 D10 -1.02003 0.00000 0.00000 -0.00001 -0.00001 -1.02003 D11 1.05717 0.00000 0.00000 -0.00000 -0.00000 1.05717 D12 3.12664 0.00000 0.00000 -0.00000 -0.00000 3.12664 D13 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 D14 -2.23980 0.00000 0.00000 0.00000 0.00000 -2.23979 D15 -0.17033 0.00000 0.00000 0.00000 0.00000 -0.17033 D16 -0.01991 -0.00000 0.00000 -0.00000 -0.00000 -0.01992 D17 3.12876 0.00000 0.00000 0.00000 0.00000 3.12876 D18 -3.01902 -0.00000 0.00000 -0.00001 -0.00001 -3.01902 D19 0.12966 -0.00000 0.00000 -0.00000 -0.00000 0.12965 D20 -0.00438 -0.00000 0.00000 0.00000 0.00000 -0.00438 D21 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D22 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00411 0.00000 0.00000 0.00001 0.00001 -0.00409 D25 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D26 0.01606 0.00000 0.00000 0.00001 0.00001 0.01607 D27 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00732 -0.00000 0.00000 -0.00001 -0.00001 -0.00734 D29 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D30 -0.92775 -0.00000 0.00000 0.00001 0.00001 -0.92774 D31 1.22533 0.00000 0.00000 0.00001 0.00001 1.22534 D32 -3.00830 -0.00000 0.00000 0.00001 0.00001 -3.00829 D33 -2.99383 0.00000 0.00000 0.00001 0.00001 -2.99382 D34 -0.84074 0.00000 0.00000 0.00001 0.00001 -0.84073 D35 1.20881 0.00000 0.00000 0.00001 0.00001 1.20882 D36 1.16618 0.00000 0.00000 0.00001 0.00001 1.16620 D37 -2.96391 0.00000 0.00000 0.00001 0.00001 -2.96390 D38 -0.91436 0.00000 0.00000 0.00001 0.00001 -0.91435 D39 1.29074 -0.00000 0.00000 -0.00001 -0.00001 1.29073 D40 -0.78969 0.00000 0.00000 -0.00001 -0.00001 -0.78970 D41 -2.90089 0.00000 0.00000 -0.00001 -0.00001 -2.90090 D42 -2.94473 -0.00000 0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 -0.00000 0.00000 -0.00001 -0.00001 1.25803 D44 -0.85317 -0.00000 0.00000 -0.00001 -0.00001 -0.85317 D45 -0.83201 0.00000 0.00000 -0.00001 -0.00001 -0.83202 D46 -2.91244 0.00000 0.00000 -0.00001 -0.00001 -2.91245 D47 1.25955 0.00000 0.00000 -0.00001 -0.00001 1.25954 D48 -3.04226 0.00000 0.00000 -0.00001 -0.00001 -3.04227 D49 0.10070 0.00000 0.00000 -0.00001 -0.00001 0.10069 D50 1.18266 -0.00000 0.00000 -0.00001 -0.00001 1.18265 D51 -1.95756 -0.00000 0.00000 -0.00001 -0.00001 -1.95757 D52 -0.93614 0.00000 0.00000 -0.00001 -0.00001 -0.93614 D53 2.20682 -0.00000 0.00000 -0.00001 -0.00001 2.20682 D54 1.10635 -0.00000 0.00000 0.00001 0.00001 1.10636 D55 -0.99474 -0.00000 0.00000 0.00001 0.00001 -0.99473 D56 -3.08719 -0.00000 0.00000 0.00001 0.00001 -3.08718 D57 -1.06254 0.00000 0.00000 0.00001 0.00001 -1.06253 D58 3.11955 0.00000 0.00000 0.00001 0.00001 3.11956 D59 1.02711 0.00000 0.00000 0.00001 0.00001 1.02711 D60 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D61 1.05354 0.00000 0.00000 0.00001 0.00001 1.05355 D62 -1.03890 0.00000 0.00000 0.00001 0.00001 -1.03890 D63 1.86195 -0.00000 0.00000 0.00000 0.00000 1.86195 D64 -1.28270 0.00000 0.00000 0.00001 0.00001 -1.28269 D65 -2.25687 -0.00000 0.00000 0.00000 0.00000 -2.25687 D66 0.88167 0.00000 0.00000 0.00001 0.00001 0.88168 D67 -0.17295 -0.00000 0.00000 0.00000 0.00000 -0.17294 D68 2.96559 0.00000 0.00000 0.00001 0.00001 2.96560 D69 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D70 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D71 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D73 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D74 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D75 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D77 3.13599 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 -0.00001 -0.00001 0.00521 D86 -3.12656 0.00000 0.00000 -0.00001 -0.00001 -3.12657 D87 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95673 -0.00000 0.00000 -0.00009 -0.00009 -2.95682 D90 0.18494 -0.00000 0.00000 -0.00009 -0.00009 0.18486 D91 0.19310 -0.00000 0.00000 -0.00010 -0.00010 0.19301 D92 -2.94841 -0.00000 0.00000 -0.00009 -0.00009 -2.94851 D93 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D94 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 0.00000 0.00000 -0.00001 -0.00001 0.02122 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 -0.00001 -0.00001 -3.12045 D105 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00001 0.00001 3.12428 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01073 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13405 D120 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.869889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757134 -1.551686 2.612922 2 9 0 -3.555093 -0.922839 1.741017 3 9 0 -6.939267 -0.986315 -1.489676 4 8 0 -0.783666 0.305900 -1.222787 5 7 0 -2.202653 2.004545 0.783905 6 7 0 1.568930 -1.037420 0.238777 7 7 0 -1.993790 2.742340 -0.326020 8 7 0 -3.828331 3.466533 0.764732 9 7 0 8.696016 0.782071 -1.730433 10 6 0 -1.506525 -0.179911 -0.117330 11 6 0 -0.867714 -1.538442 0.290324 12 6 0 -1.386791 0.833829 1.046046 13 6 0 -2.976343 -0.397634 -0.489753 14 6 0 -0.783182 -2.491318 -0.904705 15 6 0 0.498401 -1.350282 0.899338 16 6 0 -3.934558 -0.763552 0.453685 17 6 0 -3.420685 -0.238444 -1.802991 18 6 0 2.668653 -0.933059 1.066935 19 6 0 -5.270123 -0.967439 0.153969 20 6 0 -4.752594 -0.434063 -2.157521 21 6 0 -3.305240 2.438805 1.412665 22 6 0 2.415546 -1.174356 2.389856 23 6 0 -5.652268 -0.795281 -1.167860 24 6 0 3.973393 -0.574191 0.479870 25 6 0 -2.992443 3.607964 -0.292942 26 6 0 5.157631 -0.666557 1.223361 27 6 0 4.033535 -0.131499 -0.847809 28 6 0 6.374775 -0.316590 0.660841 29 6 0 5.246269 0.219474 -1.421643 30 6 0 6.420269 0.128633 -0.665911 31 6 0 7.680869 0.490578 -1.255537 32 1 0 -1.519943 -1.970065 1.056732 33 1 0 -0.342295 1.143716 1.130166 34 1 0 -1.717411 0.407321 1.992955 35 1 0 -0.124235 -2.073176 -1.666341 36 1 0 -1.773018 -2.650701 -1.338357 37 1 0 -0.383655 -3.455792 -0.584276 38 1 0 -1.025746 1.241051 -1.342333 39 1 0 -2.695453 0.037673 -2.559350 40 1 0 -5.980276 -1.247171 0.921835 41 1 0 -5.094488 -0.311495 -3.178015 42 1 0 -3.673165 1.985826 2.322829 43 1 0 3.094747 -1.143941 3.228887 44 1 0 -3.114123 4.364741 -1.054488 45 1 0 5.135004 -1.025642 2.246458 46 1 0 3.116527 -0.064330 -1.421109 47 1 0 7.289114 -0.391251 1.238498 48 1 0 5.289860 0.564259 -2.448639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444205 0.000000 3 F 8.739882 4.679107 0.000000 4 O 4.531815 4.239663 6.295433 0.000000 5 N 4.975181 3.363738 6.045653 2.987597 0.000000 6 N 2.561259 5.340924 8.682141 3.078211 4.876019 7 N 5.885883 4.488190 6.301960 2.864408 1.349036 8 N 7.044489 4.504929 5.881168 4.817658 2.186460 9 N 9.345427 12.847075 15.736811 9.505199 11.251548 10 C 3.802656 2.863918 5.661123 1.407328 2.463467 11 C 2.834566 3.115363 6.351142 2.387083 3.818173 12 C 3.569621 2.875831 6.369679 2.406257 1.450836 13 C 4.989717 2.363710 4.129305 2.416637 2.826882 14 C 3.953375 4.140466 6.364323 2.815245 5.007902 15 C 1.744671 4.161964 7.820407 2.981618 4.308582 16 C 5.224502 1.351514 3.585325 3.725910 3.281905 17 C 6.219249 3.611988 3.610803 2.754418 3.634093 18 C 2.535090 6.260152 9.942395 4.323928 5.695547 19 C 6.535718 2.337101 2.342641 4.862628 4.317277 20 C 7.373147 4.107494 2.352134 4.144112 4.593582 21 C 5.819580 3.386871 5.775914 4.225308 1.341498 22 C 1.715362 6.011055 10.129100 5.047505 5.832003 23 C 7.479765 3.588312 1.340308 4.991884 4.852654 24 C 3.981172 7.641344 11.096625 5.128665 6.699691 25 C 7.008948 4.998174 6.173897 4.080066 2.086701 26 C 4.698798 8.731849 12.401522 6.498332 7.842301 27 C 4.972765 8.057016 11.024749 4.851530 6.790819 28 C 6.074041 10.006827 13.503221 7.428245 8.886793 29 C 6.290235 9.421851 12.245238 6.033832 7.971033 30 C 6.756132 10.315364 13.431266 7.227600 8.942919 31 C 8.189867 11.714261 14.696408 8.466612 10.204677 32 H 2.789596 2.388883 6.068034 3.304289 4.042036 33 H 3.266879 3.868573 7.410846 2.536362 2.078907 34 H 3.216432 2.282514 6.429520 3.350099 2.061162 35 H 4.400097 4.970327 6.903415 2.508304 5.191468 36 H 4.818932 3.955230 5.429844 3.119882 5.134189 37 H 3.892183 4.677698 7.063576 3.836409 5.915738 38 H 5.159659 4.537297 6.320807 0.973346 2.547336 39 H 6.418630 4.489401 4.494742 2.348037 3.910088 40 H 6.953070 2.580264 2.608275 5.832340 4.986293 41 H 8.325533 5.190410 2.590189 4.773603 5.424349 42 H 5.676768 2.968632 5.834058 4.872653 2.128624 43 H 2.451551 6.817845 11.089234 6.079599 6.629732 44 H 7.964963 5.997316 6.592034 4.683327 3.127457 45 H 4.424564 8.705390 12.639156 6.988513 8.072318 46 H 4.904322 7.432805 10.098206 3.922742 6.118498 47 H 6.775133 10.868852 14.499788 8.468395 9.800007 48 H 7.116336 9.899388 12.364281 6.201385 8.286225 6 7 8 9 10 6 N 0.000000 7 N 5.224802 0.000000 8 N 7.049302 2.253827 0.000000 9 N 7.614702 10.958420 13.049577 0.000000 10 C 3.212562 2.969938 4.411958 10.373974 0.000000 11 C 2.488155 4.469119 5.834389 10.046550 1.555593 12 C 3.590201 2.427638 3.601581 10.458226 1.547724 13 C 4.647536 3.294185 4.151073 11.797243 1.531818 14 C 2.992290 5.402927 6.896082 10.062410 2.546721 15 C 1.296247 4.945914 6.476144 8.869245 2.534385 16 C 5.514487 4.082377 4.242836 12.910875 2.561648 17 C 5.450086 3.619744 4.526172 12.159817 2.551252 18 C 1.380626 6.098136 7.852296 6.862655 4.404751 19 C 6.839937 4.972646 4.702330 14.200873 3.854669 20 C 6.787337 4.588565 4.960693 13.510237 3.842387 21 C 6.100794 2.198877 1.322750 12.516148 3.526179 22 C 2.315740 6.492976 7.947634 7.762003 4.759994 23 C 7.360907 5.158286 5.022421 14.445683 4.320819 24 C 2.460518 6.874307 8.790648 5.387769 5.526445 25 C 6.532109 1.322009 1.355502 12.110826 4.072688 26 C 3.739748 8.072421 9.901529 4.831521 6.815075 27 C 2.841767 6.697750 8.795173 4.832428 5.588220 28 C 4.877897 8.964587 10.882380 3.509046 7.920803 29 C 4.226062 7.744914 9.882915 3.508934 6.889192 30 C 5.070861 8.817221 10.873000 2.595999 7.951742 31 C 6.474839 9.976645 12.058171 1.158023 9.281878 32 H 3.328665 4.933892 5.913588 10.941131 2.140853 33 H 3.033927 2.720940 4.204934 9.487090 2.159552 34 H 3.995554 3.302476 3.914499 11.065420 2.200595 35 H 2.751195 5.336749 7.093576 9.271104 2.809736 36 H 4.032201 5.491672 6.787330 11.024442 2.768886 37 H 3.215358 6.409062 7.848835 10.085315 3.494320 38 H 3.797852 2.055205 4.152948 9.740325 1.936727 39 H 5.212514 3.577054 4.908158 11.445820 2.724767 40 H 7.582946 5.776280 5.184068 15.051441 4.715226 41 H 7.523468 5.203279 5.605524 13.909327 4.717901 42 H 6.400223 3.226301 2.155049 13.071901 3.916519 43 H 3.358605 7.323507 8.675110 7.725192 5.770461 44 H 7.265457 2.101903 2.150913 12.360089 4.910855 45 H 4.092408 8.463748 10.134916 5.635982 7.100187 46 H 2.469247 5.932281 8.091722 5.651793 4.804769 47 H 5.842729 9.921664 11.777290 3.488640 8.902033 48 H 4.861368 7.893105 10.094076 3.487858 7.223548 11 12 13 14 15 11 C 0.000000 12 C 2.543271 0.000000 13 C 2.521166 2.530189 0.000000 14 C 1.530755 3.902099 3.060335 0.000000 15 C 1.507505 2.888912 3.861471 2.489777 0.000000 16 C 3.167439 3.064904 1.393609 3.842078 4.493771 17 C 3.548186 3.661080 1.395485 3.583125 4.888558 18 C 3.670900 4.423681 5.880131 4.269743 2.216339 19 C 4.441378 4.372715 2.449588 4.855474 5.829066 20 C 4.722699 4.816536 2.436769 4.643068 6.144656 21 C 4.797883 2.528004 3.431145 6.003090 5.393363 22 C 3.914127 4.505153 6.161811 4.777069 2.434757 23 C 5.056733 5.074414 2.789001 5.162730 6.512454 24 C 4.939840 5.570874 7.019271 5.312008 3.585225 25 C 5.598229 3.473735 4.010463 6.515852 6.179945 26 C 6.159182 6.716550 8.316766 6.568993 4.720264 27 C 5.224660 5.822240 7.024060 5.364024 4.127363 28 C 7.354172 7.855810 9.421987 7.643084 5.971363 29 C 6.588011 7.103830 8.298228 6.630981 5.513015 30 C 7.537123 8.023608 9.412986 7.668825 6.301247 31 C 8.921035 9.361493 10.721544 8.980810 7.721405 32 H 1.095026 2.807074 2.642963 2.159110 2.117219 33 H 2.859261 1.092738 3.455156 4.189099 2.641983 34 H 2.721568 1.089888 2.897706 4.203727 3.032324 35 H 2.160379 4.171543 3.510886 1.090479 2.737327 36 H 2.170091 4.239870 2.691548 1.092352 3.443503 37 H 2.162283 4.697349 4.010399 1.092020 2.722555 38 H 3.227402 2.449599 2.686449 3.765758 3.750082 39 H 3.734355 3.917313 2.133453 3.576370 4.908120 40 H 5.159645 5.044412 3.426063 5.647471 6.479536 41 H 5.603605 5.735981 3.423553 5.339188 6.998878 42 H 4.941872 2.860905 3.751940 6.230071 5.527920 43 H 4.948927 5.362886 7.158449 5.825834 3.494336 44 H 6.457743 4.456821 4.797721 7.243015 7.037702 45 H 6.334197 6.887120 8.583425 6.863160 4.839237 46 H 4.579977 5.212813 6.172648 4.622194 3.727295 47 H 8.291497 8.764085 10.409923 8.611943 6.866481 48 H 7.059674 7.540767 8.549421 6.971523 6.150813 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633792 6.767496 0.000000 19 C 1.383884 2.789543 7.991174 0.000000 20 C 2.756110 1.392099 8.106851 2.428026 0.000000 21 C 3.401584 4.185861 6.868508 4.128872 4.805667 22 C 6.651416 7.246896 1.368360 8.006966 8.521086 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910260 7.745745 1.475051 9.257615 9.116925 25 C 4.533783 4.154335 7.383642 5.130485 4.786729 26 C 9.125223 9.106568 2.508087 10.486762 10.473632 27 C 8.098387 7.515930 2.484280 9.394701 8.888361 28 C 10.321096 10.100872 3.778927 11.674081 11.479343 29 C 9.421824 8.687417 3.763702 10.699805 10.047184 30 C 10.453321 9.913227 4.266681 11.770252 11.286027 31 C 11.807303 11.138926 5.704641 13.108803 12.500381 32 H 2.765810 3.845692 4.315069 3.985485 4.810484 33 H 4.123062 4.471047 3.658251 5.449167 5.722675 34 H 2.942114 4.210388 4.678856 4.230082 5.210251 35 H 4.552822 3.775116 4.070736 5.569232 4.934537 36 H 3.383046 2.957985 5.335182 4.158142 3.802944 37 H 4.575416 4.589134 4.290369 5.533035 5.540178 38 H 3.962991 2.852515 4.917308 5.013091 4.166526 39 H 3.354954 1.083641 6.547206 3.873148 2.148448 40 H 2.153605 3.872172 8.655847 1.082675 3.413324 41 H 3.839146 2.167405 8.869741 3.400475 1.083201 42 H 3.334832 4.693987 7.093364 3.996999 5.205243 43 H 7.566872 8.281943 2.213609 8.913883 9.544531 44 H 5.408057 4.673708 8.124508 5.877146 5.189392 45 H 9.248766 9.498291 2.735458 10.613603 10.840184 46 H 7.329500 6.550671 2.673134 8.580931 7.912148 47 H 11.257235 11.134352 4.655282 12.619138 12.511495 48 H 9.760966 8.771248 4.633784 10.983302 10.096152 21 22 23 24 25 21 C 0.000000 22 C 6.836463 0.000000 23 C 4.756781 8.825569 0.000000 24 C 7.932638 2.536756 9.768175 0.000000 25 C 2.091380 7.701580 5.218115 8.161527 0.000000 26 C 9.016612 3.022846 11.071965 1.401331 9.327079 27 C 8.097766 3.766685 9.713795 1.400830 7.978460 28 C 10.092578 4.404628 12.174689 2.421930 10.200813 29 C 9.278310 4.948058 10.948618 2.421956 8.979544 30 C 10.209941 5.203201 12.118239 2.791770 10.042111 31 C 11.472117 6.616987 13.395284 4.229746 11.160836 32 H 4.769917 4.230655 4.837875 5.697189 5.924887 33 H 3.245936 3.816538 6.102167 4.690336 3.888578 34 H 2.642890 4.443036 5.188459 5.969760 4.134628 35 H 6.321159 4.869405 5.695669 4.862482 6.510622 36 H 5.984889 5.798555 4.303514 6.374879 6.461485 37 H 6.875297 4.678241 5.931034 5.331032 7.535735 38 H 3.771037 5.621914 5.057844 5.622003 3.251368 39 H 4.681258 7.217061 3.372359 7.354233 4.239315 40 H 4.580737 8.523509 2.163012 9.986178 5.828823 41 H 5.642686 9.388628 2.141469 9.781390 5.301358 42 H 1.081183 6.860295 4.882245 8.271640 3.152296 43 H 7.556094 1.079913 9.796082 2.941722 8.487506 44 H 3.135697 8.551160 5.751596 8.773835 1.080495 45 H 9.161622 2.727294 11.317061 2.161939 9.694032 46 H 7.452185 4.030756 8.802851 2.146602 7.216510 47 H 10.967219 5.068584 13.169403 3.406317 11.137749 48 H 9.607255 5.890289 11.100401 3.406659 9.083376 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790869 1.386792 2.428503 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455587 2.455272 1.437976 32 H 6.805651 6.152131 8.075722 7.531138 8.391602 33 H 5.790938 4.968546 6.889978 6.212729 7.070259 34 H 7.000835 6.436897 8.232985 7.758067 8.565575 35 H 6.182803 4.661240 7.123097 5.844522 6.977059 36 H 7.650694 6.348471 8.708123 7.583880 8.677951 37 H 6.461674 5.534614 7.555216 6.775309 7.690783 38 H 6.961027 5.265432 7.823469 6.355162 7.558979 39 H 8.745042 6.945306 9.631416 8.024861 9.310735 40 H 11.157105 10.229994 12.392796 11.561931 12.577253 41 H 11.162622 9.422477 12.094662 10.502287 11.793812 42 H 9.285845 8.598211 10.441476 9.833482 10.689207 43 H 2.916423 4.304163 4.247112 5.302394 5.277120 44 H 9.946078 8.446769 10.718974 9.338855 10.440318 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875045 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395792 3.329846 0.000000 34 H 9.944209 2.562707 1.782589 0.000000 35 H 8.225645 3.061660 4.268067 4.699098 0.000000 36 H 9.962453 2.502751 4.747438 4.522414 1.777525 37 H 9.003387 2.488261 4.908818 4.831632 1.774765 38 H 8.739330 4.038689 2.567066 3.506801 3.449899 39 H 10.467717 4.299870 4.513669 4.670833 3.444461 40 H 13.942295 4.520547 6.127525 4.696452 6.455552 41 H 12.944071 5.784575 6.577340 6.217739 5.485627 42 H 11.998106 4.678508 3.636796 2.534851 6.707002 43 H 6.619232 5.166827 4.631551 5.204882 5.931996 44 H 11.470894 6.865014 4.778153 5.186414 7.124646 45 H 4.587409 6.826104 5.996084 7.005229 6.638292 46 H 4.600929 5.591813 4.464508 5.936771 3.820752 47 H 2.674193 8.951267 7.785003 9.073280 8.137857 48 H 2.673171 8.067456 6.698119 8.297845 6.072931 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962848 4.800757 0.000000 39 H 3.093390 4.631374 2.391061 0.000000 40 H 4.977889 6.202301 5.988745 4.955757 0.000000 41 H 4.459640 6.229449 4.725970 2.502006 4.297544 42 H 6.205821 6.991662 4.582240 5.346670 4.211628 43 H 6.842893 5.655453 6.600205 8.272020 9.364250 44 H 7.148117 8.296824 3.768503 4.600371 6.604108 45 H 7.950628 6.661402 7.481454 9.248918 11.196122 46 H 5.532072 4.945056 4.343807 5.923269 9.467858 47 H 9.688526 8.460810 8.857878 10.691081 13.300736 48 H 7.839193 7.198989 6.447391 8.003424 11.901989 41 42 43 44 45 41 H 0.000000 42 H 6.128387 0.000000 43 H 10.430960 7.511392 0.000000 44 H 5.504398 4.168696 9.340393 0.000000 45 H 11.600751 9.309061 2.267556 10.392332 0.000000 46 H 8.400511 8.019983 4.773730 7.653240 4.295278 47 H 13.147835 11.269332 4.703287 11.666387 2.461428 48 H 10.446704 10.252979 6.322245 9.328144 4.959405 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554893148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000878 -0.000003631 -0.000001894 2 9 0.000000435 -0.000002411 -0.000000155 3 9 -0.000000136 0.000001263 0.000000525 4 8 -0.000000402 0.000001415 0.000000739 5 7 0.000000500 -0.000001302 0.000003074 6 7 0.000000112 -0.000000529 -0.000001576 7 7 -0.000001245 -0.000000431 0.000003625 8 7 -0.000001141 -0.000002133 0.000004300 9 7 -0.000000466 0.000002678 -0.000000989 10 6 -0.000000092 0.000000138 0.000000160 11 6 0.000000302 -0.000000574 -0.000001590 12 6 0.000000060 -0.000001382 0.000001525 13 6 0.000000188 0.000000370 0.000000369 14 6 0.000000008 0.000001100 -0.000002705 15 6 0.000000291 -0.000000710 -0.000001686 16 6 0.000000048 -0.000000898 0.000000074 17 6 -0.000000466 0.000001924 0.000000535 18 6 0.000000449 -0.000001418 -0.000001695 19 6 0.000000194 -0.000000617 0.000000235 20 6 -0.000000414 0.000002251 0.000000688 21 6 0.000000612 -0.000001394 0.000004256 22 6 0.000000418 -0.000002233 -0.000001957 23 6 -0.000000392 0.000001021 0.000000385 24 6 0.000000170 -0.000000322 -0.000001461 25 6 0.000000828 0.000001344 0.000006013 26 6 0.000000288 -0.000001174 -0.000001947 27 6 -0.000000131 0.000001416 -0.000000950 28 6 0.000000233 -0.000000379 -0.000001808 29 6 -0.000000447 0.000002147 -0.000000933 30 6 -0.000000246 0.000001190 -0.000001156 31 6 -0.000000287 0.000002230 -0.000001010 32 1 0.000000450 -0.000001411 -0.000001969 33 1 0.000000126 -0.000001433 0.000001539 34 1 0.000000465 -0.000002574 0.000001049 35 1 -0.000000240 0.000001998 -0.000002413 36 1 -0.000000158 0.000001487 -0.000002732 37 1 0.000000117 0.000000647 -0.000004030 38 1 -0.000000471 0.000001488 0.000001882 39 1 -0.000000589 0.000002919 0.000000722 40 1 0.000000279 -0.000001600 -0.000000061 41 1 -0.000000710 0.000003467 0.000000911 42 1 0.000000434 -0.000003200 0.000003450 43 1 0.000000823 -0.000003683 -0.000001948 44 1 -0.000000661 0.000001002 0.000006129 45 1 0.000000610 -0.000002412 -0.000002336 46 1 -0.000000336 0.000001977 -0.000000693 47 1 0.000000308 -0.000001013 -0.000002076 48 1 -0.000000596 0.000003393 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006129 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000908 RMS 0.000000121 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= 4.77D-11 DEPred=-3.87D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.34582495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33708 0.66292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 0.00000 -0.00000 1.91329 A5 2.26363 0.00000 -0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91868 0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 -0.00000 1.89562 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.739233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551671 2.612931 2 9 0 -3.555100 -0.922820 1.741020 3 9 0 -6.939261 -0.986325 -1.489687 4 8 0 -0.783663 0.305895 -1.222784 5 7 0 -2.202656 2.004548 0.783899 6 7 0 1.568931 -1.037425 0.238780 7 7 0 -1.993800 2.742334 -0.326034 8 7 0 -3.828338 3.466533 0.764720 9 7 0 8.696013 0.782073 -1.730437 10 6 0 -1.506524 -0.179911 -0.117326 11 6 0 -0.867714 -1.538441 0.290334 12 6 0 -1.386791 0.833835 1.046045 13 6 0 -2.976341 -0.397636 -0.489752 14 6 0 -0.783184 -2.491324 -0.904688 15 6 0 0.498402 -1.350278 0.899346 16 6 0 -3.934559 -0.763544 0.453685 17 6 0 -3.420677 -0.238459 -1.802994 18 6 0 2.668655 -0.933057 1.066937 19 6 0 -5.270124 -0.967434 0.153966 20 6 0 -4.752585 -0.434081 -2.157527 21 6 0 -3.305240 2.438812 1.412661 22 6 0 2.415548 -1.174339 2.389861 23 6 0 -5.652263 -0.795288 -1.167867 24 6 0 3.973393 -0.574191 0.479870 25 6 0 -2.992450 3.607961 -0.292954 26 6 0 5.157639 -0.666616 1.223341 27 6 0 4.033526 -0.131441 -0.847790 28 6 0 6.374783 -0.316647 0.660820 29 6 0 5.246260 0.219533 -1.421625 30 6 0 6.420268 0.128634 -0.665912 31 6 0 7.680867 0.490580 -1.255540 32 1 0 -1.519942 -1.970058 1.056746 33 1 0 -0.342296 1.143723 1.130162 34 1 0 -1.717410 0.407331 1.992957 35 1 0 -0.124240 -2.073186 -1.666329 36 1 0 -1.773021 -2.650711 -1.338337 37 1 0 -0.383655 -3.455796 -0.584255 38 1 0 -1.025749 1.241044 -1.342337 39 1 0 -2.695442 0.037650 -2.559352 40 1 0 -5.980280 -1.247158 0.921831 41 1 0 -5.094474 -0.311523 -3.178024 42 1 0 -3.673160 1.985839 2.322829 43 1 0 3.094749 -1.143910 3.228892 44 1 0 -3.114135 4.364731 -1.054506 45 1 0 5.135018 -1.025750 2.246421 46 1 0 3.116512 -0.064229 -1.421075 47 1 0 7.289129 -0.391354 1.238461 48 1 0 5.289844 0.564363 -2.448606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531812 4.239663 6.295431 0.000000 5 N 4.975181 3.363728 6.045654 2.987598 0.000000 6 N 2.561260 5.340932 8.682139 3.078210 4.876025 7 N 5.885885 4.488176 6.301950 2.864407 1.349036 8 N 7.044489 4.504912 5.881168 4.817660 2.186460 9 N 9.345425 12.847079 15.736803 9.505194 11.251547 10 C 3.802656 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115369 6.351141 2.387083 3.818173 12 C 3.569621 2.875828 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140471 6.364316 2.815247 5.007903 15 C 1.744671 4.161972 7.820407 2.981616 4.308584 16 C 5.224509 1.351514 3.585325 3.725909 3.281900 17 C 6.219248 3.611988 3.610803 2.754416 3.634098 18 C 2.535090 6.260161 9.942394 4.323924 5.695551 19 C 6.535726 2.337101 2.342641 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593586 21 C 5.819580 3.386860 5.775924 4.225312 1.341499 22 C 1.715362 6.011064 10.129101 5.047499 5.832002 23 C 7.479770 3.588312 1.340308 4.991882 4.852655 24 C 3.981171 7.641351 11.096622 5.128661 6.699695 25 C 7.008950 4.998160 6.173893 4.080069 2.086701 26 C 4.698799 8.731864 12.401521 6.498336 7.842332 27 C 4.972763 8.057014 11.024741 4.851514 6.790790 28 C 6.074041 10.006841 13.503218 7.428248 8.886819 29 C 6.290233 9.421848 12.245229 6.033818 7.971007 30 C 6.756130 10.315369 13.431259 7.227595 8.942920 31 C 8.189865 11.714266 14.696401 8.466607 10.204677 32 H 2.789596 2.388892 6.068036 3.304289 4.042034 33 H 3.266880 3.868573 7.410847 2.536359 2.078907 34 H 3.216432 2.282516 6.429527 3.350099 2.061162 35 H 4.400099 4.970330 6.903403 2.508306 5.191469 36 H 4.818932 3.955231 5.429835 3.119888 5.134190 37 H 3.892184 4.677706 7.063572 3.836410 5.915738 38 H 5.159659 4.537292 6.320800 0.973346 2.547338 39 H 6.418626 4.489401 4.494742 2.348036 3.910097 40 H 6.953081 2.580265 2.608275 5.832339 4.986287 41 H 8.325532 5.190410 2.590189 4.773601 5.424355 42 H 5.676766 2.968625 5.834076 4.872657 2.128624 43 H 2.451552 6.817854 11.089236 6.079591 6.629727 44 H 7.964964 5.997300 6.592023 4.683329 3.127457 45 H 4.424565 8.705411 12.639156 6.988522 8.072369 46 H 4.904319 7.432794 10.098194 3.922712 6.118439 47 H 6.775133 10.868870 14.499788 8.468403 9.800049 48 H 7.116333 9.899380 12.364269 6.201365 8.286180 6 7 8 9 10 6 N 0.000000 7 N 5.224810 0.000000 8 N 7.049309 2.253827 0.000000 9 N 7.614702 10.958425 13.049578 0.000000 10 C 3.212563 2.969935 4.411958 10.373972 0.000000 11 C 2.488154 4.469118 5.834389 10.046550 1.555593 12 C 3.590207 2.427639 3.601582 10.458225 1.547724 13 C 4.647535 3.294177 4.151072 11.797239 1.531818 14 C 2.992288 5.402926 6.896081 10.062414 2.546721 15 C 1.296247 4.945917 6.476146 8.869245 2.534385 16 C 5.514490 4.082364 4.242826 12.910875 2.561648 17 C 5.450080 3.619740 4.526180 12.159808 2.551252 18 C 1.380626 6.098143 7.852301 6.862654 4.404750 19 C 6.839938 4.972633 4.702321 14.200871 3.854669 20 C 6.787332 4.588559 4.960700 13.510227 3.842387 21 C 6.100800 2.198877 1.322750 12.516146 3.526181 22 C 2.315741 6.492978 7.947634 7.762000 4.759992 23 C 7.360905 5.158276 5.022421 14.445677 4.320819 24 C 2.460518 6.874315 8.790654 5.387768 5.526445 25 C 6.532117 1.322009 1.355502 12.110828 4.072689 26 C 3.739744 8.072458 9.901567 4.831521 6.815082 27 C 2.841773 6.697721 8.795141 4.832428 5.588209 28 C 4.877894 8.964621 10.882413 3.509046 7.920808 29 C 4.226066 7.744889 9.882886 3.508934 6.889182 30 C 5.070861 8.817226 10.873002 2.595999 7.951740 31 C 6.474840 9.976650 12.058173 1.158023 9.281876 32 H 3.328665 4.933889 5.913585 10.941132 2.140853 33 H 3.033934 2.720942 4.204935 9.487089 2.159551 34 H 3.995558 3.302476 3.914499 11.065418 2.200596 35 H 2.751194 5.336748 7.093576 9.271110 2.809735 36 H 4.032200 5.491669 6.787329 11.024447 2.768888 37 H 3.215353 6.409060 7.848834 10.085318 3.494321 38 H 3.797857 2.055205 4.152950 9.740325 1.936726 39 H 5.212505 3.577056 4.908172 11.445808 2.724766 40 H 7.582950 5.776265 5.184054 15.051441 4.715226 41 H 7.523461 5.203276 5.605536 13.909314 4.717900 42 H 6.400227 3.226300 2.155049 13.071896 3.916522 43 H 3.358605 7.323504 8.675105 7.725187 5.770458 44 H 7.265465 2.101903 2.150913 12.360094 4.910855 45 H 4.092400 8.463807 10.134979 5.635983 7.100199 46 H 2.469258 5.932217 8.091657 5.651793 4.804748 47 H 5.842725 9.921714 11.777342 3.488640 8.902043 48 H 4.861375 7.893056 10.094023 3.487858 7.223533 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060333 0.000000 15 C 1.507505 2.888914 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842078 4.493775 17 C 3.548183 3.661083 1.395485 3.583116 4.888554 18 C 3.670899 4.423685 5.880130 4.269742 2.216339 19 C 4.441380 4.372716 2.449588 4.855472 5.829069 20 C 4.722696 4.816539 2.436769 4.643059 6.144652 21 C 4.797885 2.528004 3.431150 6.003092 5.393365 22 C 3.914127 4.505151 6.161810 4.777070 2.434757 23 C 5.056732 5.074416 2.789001 5.162725 6.512454 24 C 4.939840 5.570877 7.019269 5.312008 3.585225 25 C 5.598231 3.473735 4.010461 6.515854 6.179948 26 C 6.159177 6.716573 8.316770 6.568977 4.720260 27 C 5.224665 5.822217 7.024050 5.364045 4.127366 28 C 7.354169 7.855829 9.421990 7.643071 5.971360 29 C 6.588015 7.103811 8.298219 6.631000 5.513017 30 C 7.537123 8.023607 9.412982 7.668827 6.301246 31 C 8.921036 9.361492 10.721540 8.980813 7.721405 32 H 1.095026 2.807073 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189101 2.641986 34 H 2.721568 1.089888 2.897710 4.203727 3.032325 35 H 2.160379 4.171544 3.510881 1.090479 2.737328 36 H 2.170091 4.239871 2.691546 1.092352 3.443503 37 H 2.162283 4.697349 4.010398 1.092020 2.722554 38 H 3.227403 2.449601 2.686444 3.765759 3.750084 39 H 3.734350 3.917317 2.133453 3.576360 4.908114 40 H 5.159648 5.044413 3.426063 5.647471 6.479542 41 H 5.603601 5.735985 3.423553 5.339177 6.998873 42 H 4.941874 2.860904 3.751949 6.230074 5.527921 43 H 4.948928 5.362881 7.158447 5.825837 3.494337 44 H 6.457743 4.456822 4.797716 7.243015 7.037705 45 H 6.334187 6.887159 8.583433 6.863128 4.839229 46 H 4.579986 5.212767 6.172631 4.622237 3.727301 47 H 8.291492 8.764115 10.409929 8.611922 6.866477 48 H 7.059681 7.540734 8.549407 6.971555 6.150817 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633796 6.767491 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756110 1.392099 8.106846 2.428026 0.000000 21 C 3.401583 4.185874 6.868511 4.128873 4.805681 22 C 6.651421 7.246891 1.368359 8.006971 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910263 7.745738 1.475051 9.257616 9.116918 25 C 4.533774 4.154340 7.383648 5.130475 4.786733 26 C 9.125231 9.106565 2.508086 10.486767 10.473628 27 C 8.098381 7.515917 2.484279 9.394695 8.888349 28 C 10.321103 10.100868 3.778926 11.674086 11.479338 29 C 9.421819 8.687404 3.763702 10.699799 10.047171 30 C 10.453321 9.913218 4.266680 11.770251 11.286018 31 C 11.807303 11.138917 5.704640 13.108801 12.500372 32 H 2.765815 3.845692 4.315069 3.985490 4.810484 33 H 4.123062 4.471047 3.658256 5.449167 5.722675 34 H 2.942118 4.210393 4.678858 4.230088 5.210257 35 H 4.552819 3.775103 4.070737 5.569227 4.934524 36 H 3.383044 2.957978 5.335182 4.158138 3.802936 37 H 4.575419 4.589127 4.290366 5.533036 5.540171 38 H 3.962985 2.852510 4.917310 5.013084 4.166520 39 H 3.354955 1.083641 6.547197 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869734 3.400475 1.083201 42 H 3.334837 4.694003 7.093366 3.997009 5.205263 43 H 7.566877 8.281938 2.213608 8.913888 9.544528 44 H 5.408045 4.673709 8.124515 5.877131 5.189390 45 H 9.248778 9.498290 2.735457 10.613612 10.840181 46 H 7.329487 6.550653 2.673134 8.580920 7.912132 47 H 11.257246 11.134351 4.655282 12.619145 12.511492 48 H 9.760956 8.771232 4.633783 10.983292 10.096138 21 22 23 24 25 21 C 0.000000 22 C 6.836461 0.000000 23 C 4.756790 8.825570 0.000000 24 C 7.932641 2.536755 9.768172 0.000000 25 C 2.091380 7.701580 5.218111 8.161533 0.000000 26 C 9.016643 3.022849 11.071965 1.401331 9.327117 27 C 8.097736 3.766680 9.713787 1.400830 7.978428 28 C 10.092604 4.404630 12.174688 2.421930 10.200847 29 C 9.278282 4.948053 10.948609 2.421955 8.979514 30 C 10.209940 5.203198 12.118233 2.791769 10.042114 31 C 11.472116 6.616985 13.395279 4.229745 11.160839 32 H 4.769916 4.230656 4.837878 5.697189 5.924886 33 H 3.245935 3.816538 6.102167 4.690340 3.888579 34 H 2.642890 4.443034 5.188465 5.969762 4.134629 35 H 6.321161 4.869407 5.695659 4.862484 6.510624 36 H 5.984892 5.798556 4.303506 6.374880 6.461486 37 H 6.875299 4.678242 5.931031 5.331030 7.535737 38 H 3.771040 5.621913 5.057838 5.622005 3.251372 39 H 4.681274 7.217053 3.372359 7.354223 4.239328 40 H 4.580735 8.523517 2.163012 9.986182 5.828809 41 H 5.642703 9.388623 2.141469 9.781381 5.301367 42 H 1.081183 6.860291 4.882261 8.271640 3.152296 43 H 7.556087 1.079913 9.796083 2.941720 8.487501 44 H 3.135697 8.551161 5.751586 8.773843 1.080495 45 H 9.161676 2.727301 11.317063 2.161939 9.694093 46 H 7.452125 4.030748 8.802839 2.146602 7.216443 47 H 10.967262 5.068588 13.169404 3.406317 11.137801 48 H 9.607206 5.890283 11.100390 3.406658 9.083321 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805645 6.152136 8.075718 7.531143 8.391603 33 H 5.790967 4.968517 6.890001 6.212705 7.070259 34 H 7.000855 6.436877 8.233002 7.758049 8.565573 35 H 6.182789 4.661265 7.123086 5.844544 6.977064 36 H 7.650679 6.348492 8.708111 7.583900 8.677955 37 H 6.461646 5.534643 7.555194 6.775335 7.690785 38 H 6.961045 5.265411 7.823484 6.355144 7.558979 39 H 8.745035 6.945290 9.631408 8.024845 9.310723 40 H 11.157114 10.229990 12.392803 11.561927 12.577254 41 H 11.162613 9.422463 12.094653 10.502273 11.793800 42 H 9.285872 8.598181 10.441498 9.833454 10.689204 43 H 2.916429 4.304153 4.247114 5.302384 5.277115 44 H 9.946119 8.446737 10.719012 9.338825 10.440324 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395791 3.329846 0.000000 34 H 9.944207 2.562706 1.782589 0.000000 35 H 8.225651 3.061660 4.268069 4.699099 0.000000 36 H 9.962458 2.502751 4.747440 4.522414 1.777525 37 H 9.003389 2.488262 4.908819 4.831632 1.774765 38 H 8.739329 4.038688 2.567067 3.506802 3.449900 39 H 10.467706 4.299867 4.513669 4.670839 3.444445 40 H 13.942296 4.520553 6.127526 4.696457 6.455549 41 H 12.944059 5.784574 6.577340 6.217746 5.485610 42 H 11.998102 4.678508 3.636794 2.534850 6.707004 43 H 6.619226 5.166828 4.631545 5.204878 5.932000 44 H 11.470899 6.865012 4.778154 5.186414 7.124646 45 H 4.587410 6.826093 5.996134 7.005265 6.638262 46 H 4.600929 5.591823 4.464450 5.936731 3.820802 47 H 2.674192 8.951260 7.785040 9.073307 8.137837 48 H 2.673170 8.067464 6.698078 8.297816 6.072967 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962851 4.800758 0.000000 39 H 3.093384 4.631364 2.391058 0.000000 40 H 4.977886 6.202305 5.988739 4.955757 0.000000 41 H 4.459630 6.229439 4.725964 2.502005 4.297544 42 H 6.205825 6.991664 4.582244 5.346688 4.211634 43 H 6.842895 5.655457 6.600200 8.272011 9.364259 44 H 7.148117 8.296825 3.768505 4.600381 6.604089 45 H 7.950597 6.661352 7.481483 9.248913 11.196134 46 H 5.532112 4.945115 4.343761 5.923248 9.467849 47 H 9.688506 8.460775 8.857902 10.691075 13.300747 48 H 7.839226 7.199033 6.447359 8.003405 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128409 0.000000 43 H 10.430955 7.511383 0.000000 44 H 5.504401 4.168696 9.340389 0.000000 45 H 11.600743 9.309110 2.267578 10.392398 0.000000 46 H 8.400495 8.019928 4.773717 7.653171 4.295278 47 H 13.147827 11.269369 4.703295 11.666445 2.461429 48 H 10.446688 10.252933 6.322232 9.328086 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555927373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1536 403. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000762 -0.000003136 -0.000001957 2 9 0.000000466 -0.000002399 -0.000000314 3 9 -0.000000327 0.000001254 0.000000484 4 8 -0.000000277 0.000001401 0.000000649 5 7 -0.000000023 -0.000001111 0.000003165 6 7 -0.000000170 -0.000000206 -0.000001543 7 7 -0.000000351 0.000000228 0.000004003 8 7 -0.000000188 -0.000001349 0.000005261 9 7 -0.000000486 0.000002713 -0.000000944 10 6 -0.000000086 0.000000046 0.000000193 11 6 0.000000263 -0.000000485 -0.000001563 12 6 0.000000155 -0.000001419 0.000001467 13 6 -0.000000131 0.000000285 0.000000378 14 6 -0.000000017 0.000001062 -0.000002737 15 6 0.000000510 -0.000001044 -0.000001781 16 6 0.000000263 -0.000000872 0.000000142 17 6 -0.000000356 0.000001929 0.000000657 18 6 0.000000247 -0.000001150 -0.000001676 19 6 0.000000144 -0.000000614 0.000000164 20 6 -0.000000466 0.000002266 0.000000619 21 6 0.000000226 -0.000001997 0.000003809 22 6 0.000000560 -0.000002805 -0.000001724 23 6 -0.000000201 0.000000991 0.000000493 24 6 0.000000240 -0.000000300 -0.000001460 25 6 -0.000000211 0.000000187 0.000005151 26 6 0.000000498 -0.000001100 -0.000001815 27 6 -0.000000140 0.000001377 -0.000001199 28 6 0.000000164 -0.000000218 -0.000002067 29 6 -0.000000017 0.000002078 -0.000000736 30 6 -0.000000063 0.000001299 -0.000001312 31 6 -0.000000698 0.000002034 -0.000000896 32 1 0.000000371 -0.000001431 -0.000001934 33 1 0.000000175 -0.000001433 0.000001588 34 1 0.000000429 -0.000002585 0.000001008 35 1 -0.000000250 0.000001992 -0.000002395 36 1 -0.000000131 0.000001482 -0.000002734 37 1 0.000000114 0.000000663 -0.000004041 38 1 -0.000000406 0.000001527 0.000001863 39 1 -0.000000623 0.000002916 0.000000759 40 1 0.000000293 -0.000001613 -0.000000032 41 1 -0.000000718 0.000003487 0.000000900 42 1 0.000000399 -0.000003145 0.000003361 43 1 0.000000861 -0.000003755 -0.000001987 44 1 -0.000000598 0.000001055 0.000006170 45 1 0.000000568 -0.000002354 -0.000002306 46 1 -0.000000379 0.000001904 -0.000000713 47 1 0.000000260 -0.000000961 -0.000002022 48 1 -0.000000656 0.000003303 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001692 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 0.000000073 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= -3.50D-11 DEPred=-7.74D-11 R= 4.52D-01 Trust test= 4.52D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.72752036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56661 0.43339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 -0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.748345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551662 2.612933 2 9 0 -3.555105 -0.922824 1.741016 3 9 0 -6.939252 -0.986328 -1.489706 4 8 0 -0.783659 0.305910 -1.222772 5 7 0 -2.202666 2.004549 0.783916 6 7 0 1.568933 -1.037421 0.238781 7 7 0 -1.993806 2.742344 -0.326010 8 7 0 -3.828363 3.466516 0.764729 9 7 0 8.696019 0.782045 -1.730451 10 6 0 -1.506524 -0.179903 -0.117320 11 6 0 -0.867712 -1.538434 0.290336 12 6 0 -1.386797 0.833837 1.046058 13 6 0 -2.976338 -0.397630 -0.489752 14 6 0 -0.783183 -2.491313 -0.904689 15 6 0 0.498404 -1.350272 0.899347 16 6 0 -3.934560 -0.763546 0.453679 17 6 0 -3.420669 -0.238449 -1.802996 18 6 0 2.668658 -0.933053 1.066937 19 6 0 -5.270122 -0.967438 0.153954 20 6 0 -4.752575 -0.434073 -2.157535 21 6 0 -3.305261 2.438797 1.412669 22 6 0 2.415551 -1.174332 2.389861 23 6 0 -5.652256 -0.795288 -1.167880 24 6 0 3.973397 -0.574192 0.479867 25 6 0 -2.992465 3.607961 -0.292936 26 6 0 5.157640 -0.666588 1.223346 27 6 0 4.033533 -0.131476 -0.847804 28 6 0 6.374784 -0.316626 0.660823 29 6 0 5.246267 0.219491 -1.421642 30 6 0 6.420272 0.128620 -0.665921 31 6 0 7.680872 0.490559 -1.255551 32 1 0 -1.519940 -1.970054 1.056747 33 1 0 -0.342304 1.143728 1.130177 34 1 0 -1.717415 0.407327 1.992967 35 1 0 -0.124240 -2.073172 -1.666330 36 1 0 -1.773020 -2.650701 -1.338337 37 1 0 -0.383651 -3.455785 -0.584259 38 1 0 -1.025748 1.241058 -1.342322 39 1 0 -2.695433 0.037665 -2.559350 40 1 0 -5.980281 -1.247167 0.921815 41 1 0 -5.094461 -0.311512 -3.178033 42 1 0 -3.673186 1.985814 2.322830 43 1 0 3.094752 -1.143906 3.228892 44 1 0 -3.114150 4.364735 -1.054483 45 1 0 5.135017 -1.025694 2.246436 46 1 0 3.116522 -0.064285 -1.421095 47 1 0 7.289127 -0.391311 1.238470 48 1 0 5.289855 0.564295 -2.448632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531806 4.239662 6.295431 0.000000 5 N 4.975177 3.363725 6.045655 2.987599 0.000000 6 N 2.561260 5.340937 8.682136 3.078208 4.876034 7 N 5.885879 4.488174 6.301953 2.864410 1.349036 8 N 7.044488 4.504899 5.881150 4.817656 2.186460 9 N 9.345425 12.847089 15.736797 9.505195 11.251572 10 C 3.802653 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115370 6.351139 2.387083 3.818174 12 C 3.569617 2.875827 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416635 2.826882 14 C 3.953378 4.140467 6.364308 2.815250 5.007903 15 C 1.744671 4.161977 7.820407 2.981612 4.308587 16 C 5.224514 1.351514 3.585325 3.725909 3.281899 17 C 6.219248 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260168 9.942393 4.323920 5.695559 19 C 6.535731 2.337101 2.342641 4.862626 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593588 21 C 5.819579 3.386847 5.775911 4.225308 1.341499 22 C 1.715362 6.011072 10.129103 5.047492 5.832004 23 C 7.479773 3.588312 1.340308 4.991882 4.852656 24 C 3.981171 7.641360 11.096620 5.128659 6.699708 25 C 7.008945 4.998153 6.173887 4.080068 2.086701 26 C 4.698798 8.731870 12.401519 6.498329 7.842331 27 C 4.972764 8.057025 11.024737 4.851521 6.790824 28 C 6.074041 10.006847 13.503215 7.428242 8.886824 29 C 6.290234 9.421860 12.245224 6.033824 7.971042 30 C 6.756131 10.315378 13.431255 7.227596 8.942941 31 C 8.189866 11.714275 14.696395 8.466608 10.204700 32 H 2.789598 2.388893 6.068038 3.304289 4.042031 33 H 3.266875 3.868573 7.410847 2.536356 2.078907 34 H 3.216430 2.282518 6.429531 3.350099 2.061162 35 H 4.400102 4.970326 6.903391 2.508308 5.191470 36 H 4.818934 3.955223 5.429825 3.119894 5.134189 37 H 3.892188 4.677704 7.063565 3.836412 5.915738 38 H 5.159653 4.537291 6.320799 0.973346 2.547340 39 H 6.418624 4.489401 4.494741 2.348037 3.910100 40 H 6.953089 2.580265 2.608274 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424358 42 H 5.676767 2.968607 5.834060 4.872652 2.128624 43 H 2.451551 6.817863 11.089240 6.079584 6.629729 44 H 7.964959 5.997294 6.592018 4.683328 3.127458 45 H 4.424564 8.705415 12.639156 6.988512 8.072355 46 H 4.904320 7.432808 10.098191 3.922727 6.118488 47 H 6.775133 10.868874 14.499785 8.468395 9.800045 48 H 7.116335 9.899393 12.364264 6.201376 8.286227 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049317 2.253827 0.000000 9 N 7.614702 10.958448 13.049615 0.000000 10 C 3.212565 2.969936 4.411952 10.373978 0.000000 11 C 2.488154 4.469119 5.834383 10.046549 1.555593 12 C 3.590215 2.427638 3.601581 10.458244 1.547724 13 C 4.647535 3.294179 4.151059 11.797241 1.531818 14 C 2.992286 5.402929 6.896072 10.062406 2.546721 15 C 1.296247 4.945918 6.476147 8.869245 2.534385 16 C 5.514492 4.082365 4.242811 12.910879 2.561647 17 C 5.450077 3.619744 4.526167 12.159803 2.551252 18 C 1.380626 6.098148 7.852313 6.862654 4.404751 19 C 6.839939 4.972634 4.702304 14.200872 3.854669 20 C 6.787328 4.588564 4.960684 13.510219 3.842386 21 C 6.100809 2.198877 1.322750 12.516179 3.526175 22 C 2.315741 6.492976 7.947640 7.762001 4.759991 23 C 7.360903 5.158279 5.022403 14.445673 4.320819 24 C 2.460518 6.874325 8.790672 5.387768 5.526448 25 C 6.532124 1.322008 1.355502 12.110858 4.072687 26 C 3.739746 8.072453 9.901572 4.831520 6.815080 27 C 2.841770 6.697755 8.795182 4.832428 5.588219 28 C 4.877896 8.964621 10.882425 3.509045 7.920808 29 C 4.226064 7.744924 9.882930 3.508934 6.889192 30 C 5.070861 8.817244 10.873032 2.595999 7.951744 31 C 6.474839 9.976671 12.058206 1.158023 9.281881 32 H 3.328664 4.933889 5.913576 10.941130 2.140853 33 H 3.033945 2.720939 4.204938 9.487111 2.159550 34 H 3.995566 3.302476 3.914499 11.065436 2.200597 35 H 2.751193 5.336752 7.093569 9.271103 2.809735 36 H 4.032198 5.491673 6.787316 11.024440 2.768888 37 H 3.215349 6.409063 7.848825 10.085305 3.494321 38 H 3.797858 2.055209 4.152948 9.740333 1.936726 39 H 5.212501 3.577062 4.908162 11.445800 2.724767 40 H 7.582952 5.776266 5.184037 15.051445 4.715226 41 H 7.523455 5.203281 5.605521 13.909302 4.717900 42 H 6.400236 3.226300 2.155050 13.071931 3.916515 43 H 3.358605 7.323502 8.675114 7.725190 5.770457 44 H 7.265472 2.101903 2.150914 12.360124 4.910852 45 H 4.092404 8.463787 10.134968 5.635982 7.100194 46 H 2.469253 5.932270 8.091712 5.651793 4.804763 47 H 5.842727 9.921705 11.777345 3.488639 8.902041 48 H 4.861372 7.893107 10.094081 3.487858 7.223546 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842073 4.493778 17 C 3.548182 3.661084 1.395485 3.583112 4.888553 18 C 3.670899 4.423692 5.880130 4.269741 2.216339 19 C 4.441380 4.372717 2.449588 4.855465 5.829071 20 C 4.722695 4.816541 2.436770 4.643052 6.144651 21 C 4.797879 2.528004 3.431139 6.003084 5.393367 22 C 3.914127 4.505153 6.161811 4.777070 2.434756 23 C 5.056731 5.074417 2.789001 5.162717 6.512454 24 C 4.939840 5.570888 7.019270 5.312005 3.585225 25 C 5.598228 3.473735 4.010456 6.515851 6.179949 26 C 6.159179 6.716574 8.316769 6.568982 4.720262 27 C 5.224663 5.822244 7.024054 5.364030 4.127365 28 C 7.354170 7.855833 9.421988 7.643074 5.971361 29 C 6.588013 7.103838 8.298223 6.630985 5.513017 30 C 7.537122 8.023624 9.412983 7.668821 6.301246 31 C 8.921035 9.361510 10.721541 8.980806 7.721404 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189103 2.641989 34 H 2.721569 1.089888 2.897713 4.203727 3.032328 35 H 2.160379 4.171547 3.510874 1.090479 2.737329 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722554 38 H 3.227403 2.449601 2.686443 3.765761 3.750082 39 H 3.734349 3.917319 2.133454 3.576357 4.908111 40 H 5.159648 5.044414 3.426063 5.647464 6.479545 41 H 5.603600 5.735986 3.423553 5.339170 6.998871 42 H 4.941866 2.860904 3.751936 6.230062 5.527923 43 H 4.948927 5.362883 7.158448 5.825837 3.494336 44 H 6.457741 4.456822 4.797711 7.243013 7.037705 45 H 6.334191 6.887149 8.583430 6.863142 4.839233 46 H 4.579981 5.212807 6.172638 4.622211 3.727299 47 H 8.291494 8.764113 10.409926 8.611929 6.866479 48 H 7.059677 7.540769 8.549413 6.971534 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401570 4.185864 6.868523 4.128859 4.805669 22 C 6.651425 7.246889 1.368360 8.006976 8.521082 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745734 1.475051 9.257619 9.116914 25 C 4.533767 4.154336 7.383655 5.130468 4.786728 26 C 9.125233 9.106560 2.508087 10.486769 10.473623 27 C 8.098388 7.515915 2.484280 9.394698 8.888344 28 C 10.321105 10.100862 3.778926 11.674087 11.479332 29 C 9.421825 8.687401 3.763702 10.699801 10.047166 30 C 10.453325 9.913214 4.266680 11.770253 11.286011 31 C 11.807307 11.138912 5.704640 13.108802 12.500365 32 H 2.765817 3.845694 4.315069 3.985492 4.810486 33 H 4.123063 4.471046 3.658266 5.449168 5.722675 34 H 2.942122 4.210396 4.678866 4.230092 5.210261 35 H 4.552812 3.775094 4.070737 5.569217 4.934512 36 H 3.383036 2.957975 5.335181 4.158128 3.802929 37 H 4.575415 4.589123 4.290363 5.533031 5.540166 38 H 3.962984 2.852509 4.917309 5.013084 4.166519 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153606 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334819 4.693991 7.093379 3.996990 5.205248 43 H 7.566882 8.281936 2.213609 8.913894 9.544527 44 H 5.408039 4.673705 8.124521 5.877125 5.189385 45 H 9.248779 9.498285 2.735458 10.613613 10.840178 46 H 7.329495 6.550652 2.673134 8.580924 7.912128 47 H 11.257247 11.134344 4.655282 12.619146 12.511486 48 H 9.760963 8.771230 4.633784 10.983295 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836468 0.000000 23 C 4.756777 8.825572 0.000000 24 C 7.932659 2.536755 9.768170 0.000000 25 C 2.091380 7.701582 5.218105 8.161547 0.000000 26 C 9.016648 3.022848 11.071964 1.401331 9.327115 27 C 8.097774 3.766682 9.713785 1.400830 7.978466 28 C 10.092616 4.404629 12.174686 2.421930 10.200852 29 C 9.278323 4.948056 10.948607 2.421956 8.979555 30 C 10.209968 5.203199 12.118230 2.791769 10.042138 31 C 11.472146 6.616985 13.395275 4.229745 11.160866 32 H 4.769908 4.230656 4.837880 5.697189 5.924882 33 H 3.245939 3.816539 6.102168 4.690354 3.888579 34 H 2.642891 4.443037 5.188470 5.969773 4.134629 35 H 6.321155 4.869409 5.695648 4.862482 6.510622 36 H 5.984879 5.798556 4.303497 6.374877 6.461482 37 H 6.875291 4.678243 5.931025 5.331024 7.535734 38 H 3.771039 5.621908 5.057837 5.622006 3.251371 39 H 4.681267 7.217048 3.372359 7.354217 4.239325 40 H 4.580721 8.523524 2.163012 9.986187 5.828802 41 H 5.642693 9.388620 2.141469 9.781374 5.301363 42 H 1.081183 6.860301 4.882244 8.271660 3.152297 43 H 7.556097 1.079913 9.796086 2.941721 8.487503 44 H 3.135697 8.551161 5.751580 8.773855 1.080495 45 H 9.161668 2.727298 11.317062 2.161939 9.694076 46 H 7.452176 4.030751 8.802838 2.146602 7.216498 47 H 10.967266 5.068586 13.169401 3.406316 11.137796 48 H 9.607259 5.890286 11.100387 3.406659 9.083377 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805648 6.152134 8.075719 7.531140 8.391602 33 H 5.790967 4.968552 6.890007 6.212739 7.070279 34 H 7.000856 6.436902 8.233007 7.758074 8.565589 35 H 6.182796 4.661250 7.123090 5.844530 6.977058 36 H 7.650684 6.348479 8.708114 7.583887 8.677949 37 H 6.461653 5.534619 7.555197 6.775312 7.690774 38 H 6.961038 5.265428 7.823480 6.355161 7.558985 39 H 8.745028 6.945285 9.631400 8.024839 9.310715 40 H 11.157118 10.229995 12.392807 11.561932 12.577258 41 H 11.162606 9.422455 12.094644 10.502263 11.793790 42 H 9.285881 8.598219 10.441513 9.833495 10.689233 43 H 2.916427 4.304158 4.247114 5.302389 5.277118 44 H 9.946116 8.446775 10.719015 9.338866 10.440347 45 H 1.084519 3.404000 2.134004 3.875263 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395813 3.329844 0.000000 34 H 9.944224 2.562703 1.782589 0.000000 35 H 8.225644 3.061660 4.268074 4.699100 0.000000 36 H 9.962451 2.502750 4.747442 4.522412 1.777525 37 H 9.003377 2.488263 4.908822 4.831631 1.774765 38 H 8.739337 4.038688 2.567065 3.506803 3.449902 39 H 10.467698 4.299870 4.513669 4.670842 3.444438 40 H 13.942300 4.520555 6.127527 4.696461 6.455540 41 H 12.944048 5.784577 6.577340 6.217750 5.485598 42 H 11.998134 4.678496 3.636799 2.534851 6.706995 43 H 6.619229 5.166828 4.631547 5.204881 5.932002 44 H 11.470926 6.865009 4.778154 5.186414 7.124644 45 H 4.587409 6.826098 5.996121 7.005256 6.638278 46 H 4.600929 5.591818 4.464500 5.936766 3.820773 47 H 2.674192 8.951263 7.785038 9.073307 8.137846 48 H 2.673170 8.067460 6.698121 8.297848 6.072944 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800759 0.000000 39 H 3.093385 4.631362 2.391058 0.000000 40 H 4.977875 6.202300 5.988738 4.955757 0.000000 41 H 4.459625 6.229433 4.725964 2.502005 4.297544 42 H 6.205807 6.991653 4.582241 5.346679 4.211615 43 H 6.842895 5.655457 6.600195 8.272007 9.364267 44 H 7.148114 8.296822 3.768504 4.600378 6.604082 45 H 7.950611 6.661372 7.481469 9.248906 11.196139 46 H 5.532089 4.945076 4.343792 5.923245 9.467854 47 H 9.688513 8.460784 8.857893 10.691066 13.300751 48 H 7.839206 7.199000 6.447385 8.003400 11.901986 41 42 43 44 45 41 H 0.000000 42 H 6.128396 0.000000 43 H 10.430953 7.511396 0.000000 44 H 5.504396 4.168697 9.340390 0.000000 45 H 11.600738 9.309106 2.267569 10.392379 0.000000 46 H 8.400487 8.019976 4.773723 7.653227 4.295278 47 H 13.147818 11.269377 4.703292 11.666438 2.461429 48 H 10.446678 10.252983 6.322239 9.328145 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556021902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2630 2173. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003146 -0.000002007 2 9 0.000000474 -0.000002433 -0.000000143 3 9 -0.000000303 0.000001279 0.000000505 4 8 -0.000000321 0.000001413 0.000000595 5 7 -0.000000114 -0.000001162 0.000002806 6 7 0.000000303 -0.000000261 -0.000001361 7 7 -0.000000182 0.000000278 0.000003907 8 7 0.000000022 -0.000001038 0.000005262 9 7 -0.000000448 0.000002760 -0.000000955 10 6 0.000000141 0.000000001 0.000000351 11 6 0.000000169 -0.000000372 -0.000001520 12 6 0.000000263 -0.000001350 0.000001386 13 6 -0.000000147 0.000000396 0.000000240 14 6 -0.000000029 0.000000973 -0.000002762 15 6 0.000000255 -0.000001078 -0.000001704 16 6 0.000000201 -0.000000866 0.000000202 17 6 -0.000000484 0.000001936 0.000000509 18 6 0.000000372 -0.000001057 -0.000001682 19 6 -0.000000083 -0.000000604 -0.000000041 20 6 -0.000000513 0.000002233 0.000000717 21 6 0.000000192 -0.000002048 0.000003941 22 6 0.000000771 -0.000002744 -0.000001992 23 6 -0.000000060 0.000000972 0.000000508 24 6 0.000000057 -0.000000330 -0.000001545 25 6 -0.000000428 -0.000000151 0.000005256 26 6 0.000000258 -0.000001135 -0.000001989 27 6 -0.000000247 0.000001308 -0.000000870 28 6 0.000000132 -0.000000412 -0.000001656 29 6 -0.000000480 0.000002110 -0.000000810 30 6 -0.000000107 0.000001282 -0.000001210 31 6 -0.000000232 0.000002126 -0.000001159 32 1 0.000000373 -0.000001467 -0.000001930 33 1 0.000000167 -0.000001422 0.000001641 34 1 0.000000373 -0.000002639 0.000000997 35 1 -0.000000222 0.000002025 -0.000002407 36 1 -0.000000116 0.000001476 -0.000002725 37 1 0.000000128 0.000000671 -0.000004044 38 1 -0.000000392 0.000001579 0.000001884 39 1 -0.000000570 0.000002902 0.000000823 40 1 0.000000353 -0.000001601 0.000000009 41 1 -0.000000702 0.000003480 0.000000937 42 1 0.000000299 -0.000003161 0.000003429 43 1 0.000000847 -0.000003715 -0.000002038 44 1 -0.000000584 0.000001023 0.000006199 45 1 0.000000608 -0.000002420 -0.000002334 46 1 -0.000000286 0.000001982 -0.000000688 47 1 0.000000338 -0.000001008 -0.000002068 48 1 -0.000000612 0.000003417 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001694 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 0.000000050 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= 1.05D-11 DEPred=-2.75D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.54379895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58315 0.41685 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 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 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2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 0.00000 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1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 -0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25215 -0.00000 -0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 -0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 -0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 -0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 -0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 -0.00000 0.00000 0.00000 2.12474 A68 2.15746 -0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A71 2.07702 -0.00000 0.00000 -0.00000 0.00000 2.07702 A72 2.10563 0.00000 -0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 -0.00000 0.00000 0.00000 2.08687 A76 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A78 2.08728 0.00000 0.00000 0.00000 0.00000 2.08729 A79 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 -0.00000 -0.00000 0.00000 0.00000 2.09271 A81 2.10039 -0.00000 -0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 0.00000 -0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 D1 0.00623 -0.00000 -0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12655 0.00000 -0.00000 0.00000 -0.00000 3.12655 D5 -2.89926 -0.00000 0.00000 0.00000 0.00000 -2.89925 D6 -0.82039 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 0.00000 -0.00000 0.00000 0.00000 0.00142 D82 -3.13970 0.00000 -0.00000 0.00000 -0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D86 -3.12657 0.00000 0.00000 -0.00000 0.00000 -3.12657 D87 3.13887 -0.00000 -0.00000 0.00000 -0.00000 3.13887 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95679 0.00000 0.00001 -0.00000 0.00001 -2.95678 D90 0.18489 0.00000 0.00001 -0.00000 0.00001 0.18490 D91 0.19304 0.00000 0.00001 -0.00000 0.00001 0.19305 D92 -2.94847 0.00000 0.00001 -0.00000 0.00001 -2.94846 D93 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 -0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 -0.00000 -0.00000 0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 0.00000 -3.13342 D102 0.02122 0.00000 0.00000 -0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 -0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 -0.00000 0.00000 -3.12045 D105 3.13512 -0.00000 -0.00000 0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12428 -0.00000 -0.00000 0.00000 -0.00000 3.12428 D112 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.270993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551659 2.612933 2 9 0 -3.555104 -0.922826 1.741016 3 9 0 -6.939253 -0.986334 -1.489704 4 8 0 -0.783661 0.305908 -1.222775 5 7 0 -2.202667 2.004549 0.783911 6 7 0 1.568933 -1.037420 0.238781 7 7 0 -1.993809 2.742341 -0.326017 8 7 0 -3.828354 3.466526 0.764733 9 7 0 8.696020 0.782046 -1.730448 10 6 0 -1.506524 -0.179904 -0.117322 11 6 0 -0.867712 -1.538434 0.290336 12 6 0 -1.386799 0.833837 1.046055 13 6 0 -2.976339 -0.397632 -0.489753 14 6 0 -0.783182 -2.491314 -0.904689 15 6 0 0.498404 -1.350270 0.899347 16 6 0 -3.934560 -0.763547 0.453680 17 6 0 -3.420672 -0.238452 -1.802996 18 6 0 2.668657 -0.933052 1.066937 19 6 0 -5.270122 -0.967441 0.153955 20 6 0 -4.752577 -0.434079 -2.157535 21 6 0 -3.305255 2.438805 1.412671 22 6 0 2.415550 -1.174330 2.389862 23 6 0 -5.652258 -0.795293 -1.167879 24 6 0 3.973396 -0.574191 0.479868 25 6 0 -2.992463 3.607963 -0.292938 26 6 0 5.157640 -0.666597 1.223344 27 6 0 4.033533 -0.131466 -0.847801 28 6 0 6.374785 -0.316635 0.660821 29 6 0 5.246267 0.219502 -1.421637 30 6 0 6.420272 0.128621 -0.665920 31 6 0 7.680872 0.490560 -1.255549 32 1 0 -1.519940 -1.970054 1.056747 33 1 0 -0.342305 1.143728 1.130176 34 1 0 -1.717418 0.407328 1.992964 35 1 0 -0.124240 -2.073174 -1.666330 36 1 0 -1.773020 -2.650703 -1.338336 37 1 0 -0.383650 -3.455786 -0.584258 38 1 0 -1.025750 1.241056 -1.342326 39 1 0 -2.695435 0.037661 -2.559351 40 1 0 -5.980281 -1.247170 0.921817 41 1 0 -5.094464 -0.311519 -3.178033 42 1 0 -3.673177 1.985826 2.322835 43 1 0 3.094751 -1.143902 3.228892 44 1 0 -3.114148 4.364737 -1.054486 45 1 0 5.135017 -1.025712 2.246431 46 1 0 3.116520 -0.064267 -1.421090 47 1 0 7.289129 -0.391328 1.238466 48 1 0 5.289854 0.564313 -2.448625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444222 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531806 4.239663 6.295432 0.000000 5 N 4.975176 3.363727 6.045656 2.987599 0.000000 6 N 2.561259 5.340936 8.682137 3.078209 4.876034 7 N 5.885879 4.488175 6.301953 2.864409 1.349036 8 N 7.044485 4.504909 5.881169 4.817661 2.186460 9 N 9.345425 12.847089 15.736800 9.505198 11.251572 10 C 3.802653 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115369 6.351139 2.387083 3.818173 12 C 3.569617 2.875827 6.369682 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826882 14 C 3.953378 4.140466 6.364308 2.815250 5.007903 15 C 1.744671 4.161976 7.820406 2.981613 4.308586 16 C 5.224512 1.351514 3.585325 3.725909 3.281900 17 C 6.219247 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260167 9.942394 4.323922 5.695559 19 C 6.535729 2.337101 2.342641 4.862627 4.317274 20 C 7.373148 4.107494 2.352134 4.144111 4.593588 21 C 5.819577 3.386857 5.775925 4.225312 1.341499 22 C 1.715362 6.011071 10.129103 5.047494 5.832004 23 C 7.479772 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641359 11.096621 5.128660 6.699708 25 C 7.008944 4.998158 6.173895 4.080070 2.086701 26 C 4.698798 8.731870 12.401520 6.498332 7.842336 27 C 4.972764 8.057024 11.024739 4.851521 6.790819 28 C 6.074041 10.006847 13.503217 7.428246 8.886828 29 C 6.290234 9.421859 12.245226 6.033825 7.971038 30 C 6.756130 10.315378 13.431257 7.227598 8.942941 31 C 8.189866 11.714275 14.696398 8.466610 10.204700 32 H 2.789597 2.388892 6.068038 3.304289 4.042032 33 H 3.266873 3.868572 7.410848 2.536358 2.078907 34 H 3.216430 2.282515 6.429528 3.350099 2.061162 35 H 4.400102 4.970325 6.903392 2.508307 5.191470 36 H 4.818934 3.955223 5.429825 3.119893 5.134189 37 H 3.892188 4.677703 7.063565 3.836411 5.915738 38 H 5.159653 4.537291 6.320800 0.973346 2.547339 39 H 6.418623 4.489401 4.494741 2.348037 3.910099 40 H 6.953086 2.580265 2.608275 5.832339 4.986288 41 H 8.325532 5.190410 2.590189 4.773601 5.424358 42 H 5.676764 2.968620 5.834076 4.872656 2.128624 43 H 2.451552 6.817861 11.089239 6.079586 6.629729 44 H 7.964958 5.997298 6.592026 4.683331 3.127457 45 H 4.424564 8.705415 12.639156 6.988516 8.072363 46 H 4.904320 7.432806 10.098193 3.922725 6.118478 47 H 6.775133 10.868875 14.499786 8.468399 9.800052 48 H 7.116334 9.899392 12.364267 6.201376 8.286219 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049317 2.253827 0.000000 9 N 7.614702 10.958449 13.049609 0.000000 10 C 3.212566 2.969935 4.411958 10.373979 0.000000 11 C 2.488154 4.469119 5.834388 10.046550 1.555593 12 C 3.590215 2.427639 3.601582 10.458245 1.547724 13 C 4.647536 3.294178 4.151071 11.797242 1.531818 14 C 2.992286 5.402927 6.896079 10.062407 2.546721 15 C 1.296247 4.945918 6.476148 8.869245 2.534385 16 C 5.514492 4.082364 4.242824 12.910880 2.561648 17 C 5.450078 3.619742 4.526180 12.159806 2.551252 18 C 1.380626 6.098149 7.852310 6.862654 4.404752 19 C 6.839939 4.972634 4.702320 14.200873 3.854669 20 C 6.787329 4.588562 4.960701 13.510223 3.842387 21 C 6.100809 2.198877 1.322750 12.516175 3.526180 22 C 2.315741 6.492977 7.947637 7.762001 4.759992 23 C 7.360904 5.158278 5.022421 14.445676 4.320819 24 C 2.460518 6.874327 8.790669 5.387768 5.526448 25 C 6.532124 1.322008 1.355502 12.110857 4.072689 26 C 3.739745 8.072459 9.901572 4.831520 6.815082 27 C 2.841771 6.697751 8.795173 4.832428 5.588218 28 C 4.877895 8.964627 10.882424 3.509046 7.920810 29 C 4.226065 7.744921 9.882921 3.508934 6.889191 30 C 5.070861 8.817246 10.873028 2.595999 7.951745 31 C 6.474840 9.976673 12.058201 1.158023 9.281883 32 H 3.328665 4.933888 5.913582 10.941130 2.140853 33 H 3.033945 2.720942 4.204935 9.487112 2.159551 34 H 3.995567 3.302476 3.914499 11.065437 2.200596 35 H 2.751194 5.336751 7.093575 9.271104 2.809734 36 H 4.032199 5.491672 6.787326 11.024441 2.768888 37 H 3.215349 6.409062 7.848832 10.085305 3.494321 38 H 3.797859 2.055207 4.152951 9.740335 1.936726 39 H 5.212502 3.577060 4.908172 11.445804 2.724767 40 H 7.582952 5.776266 5.184052 15.051446 4.715226 41 H 7.523457 5.203279 5.605538 13.909307 4.717900 42 H 6.400236 3.226300 2.155050 13.071925 3.916521 43 H 3.358605 7.323503 8.675109 7.725188 5.770457 44 H 7.265472 2.101903 2.150913 12.360124 4.910855 45 H 4.092402 8.463798 10.134973 5.635982 7.100197 46 H 2.469256 5.932259 8.091700 5.651793 4.804761 47 H 5.842726 9.921714 11.777347 3.488639 8.902043 48 H 4.861373 7.893099 10.094069 3.487858 7.223544 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842073 4.493777 17 C 3.548182 3.661084 1.395485 3.583112 4.888553 18 C 3.670900 4.423692 5.880131 4.269741 2.216339 19 C 4.441379 4.372716 2.449588 4.855465 5.829070 20 C 4.722695 4.816540 2.436770 4.643053 6.144651 21 C 4.797883 2.528004 3.431149 6.003090 5.393368 22 C 3.914127 4.505154 6.161811 4.777070 2.434757 23 C 5.056731 5.074417 2.789001 5.162717 6.512454 24 C 4.939840 5.570889 7.019271 5.312006 3.585225 25 C 5.598230 3.473735 4.010461 6.515854 6.179949 26 C 6.159178 6.716578 8.316770 6.568979 4.720261 27 C 5.224664 5.822241 7.024055 5.364035 4.127365 28 C 7.354170 7.855837 9.421990 7.643072 5.971361 29 C 6.588014 7.103835 8.298224 6.630989 5.513017 30 C 7.537122 8.023624 9.412985 7.668822 6.301246 31 C 8.921035 9.361511 10.721543 8.980807 7.721404 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189103 2.641988 34 H 2.721568 1.089888 2.897711 4.203726 3.032329 35 H 2.160379 4.171546 3.510875 1.090479 2.737330 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722554 38 H 3.227403 2.449601 2.686444 3.765761 3.750082 39 H 3.734350 3.917318 2.133454 3.576358 4.908111 40 H 5.159647 5.044413 3.426063 5.647464 6.479544 41 H 5.603600 5.735986 3.423553 5.339171 6.998871 42 H 4.941872 2.860904 3.751948 6.230069 5.527924 43 H 4.948927 5.362884 7.158448 5.825837 3.494337 44 H 6.457743 4.456822 4.797716 7.243016 7.037706 45 H 6.334189 6.887156 8.583432 6.863136 4.839231 46 H 4.579984 5.212799 6.172638 4.622219 3.727300 47 H 8.291493 8.764118 10.409929 8.611926 6.866478 48 H 7.059679 7.540764 8.549413 6.971540 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401581 4.185874 6.868521 4.128872 4.805681 22 C 6.651424 7.246890 1.368359 8.006975 8.521082 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745736 1.475051 9.257619 9.116915 25 C 4.533773 4.154342 7.383655 5.130475 4.786735 26 C 9.125234 9.106562 2.508087 10.486769 10.473625 27 C 8.098387 7.515917 2.484280 9.394699 8.888347 28 C 10.321106 10.100865 3.778926 11.674088 11.479334 29 C 9.421825 8.687403 3.763702 10.699802 10.047169 30 C 10.453326 9.913217 4.266680 11.770254 11.286014 31 C 11.807308 11.138915 5.704640 13.108804 12.500368 32 H 2.765816 3.845694 4.315069 3.985491 4.810486 33 H 4.123062 4.471047 3.658266 5.449168 5.722676 34 H 2.942119 4.210394 4.678867 4.230089 5.210259 35 H 4.552812 3.775095 4.070737 5.569218 4.934513 36 H 3.383036 2.957976 5.335181 4.158128 3.802930 37 H 4.575415 4.589124 4.290363 5.533031 5.540166 38 H 3.962985 2.852510 4.917310 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334834 4.694003 7.093376 3.997007 5.205263 43 H 7.566881 8.281937 2.213609 8.913893 9.544528 44 H 5.408044 4.673711 8.124521 5.877131 5.189393 45 H 9.248780 9.498287 2.735457 10.613613 10.840179 46 H 7.329494 6.550654 2.673134 8.580924 7.912130 47 H 11.257248 11.134347 4.655281 12.619147 12.511488 48 H 9.760963 8.771232 4.633784 10.983296 10.096135 21 22 23 24 25 21 C 0.000000 22 C 6.836465 0.000000 23 C 4.756790 8.825571 0.000000 24 C 7.932656 2.536755 9.768171 0.000000 25 C 2.091380 7.701581 5.218112 8.161546 0.000000 26 C 9.016649 3.022848 11.071965 1.401331 9.327119 27 C 8.097767 3.766681 9.713786 1.400830 7.978459 28 C 10.092616 4.404629 12.174687 2.421930 10.200856 29 C 9.278315 4.948055 10.948609 2.421956 8.979549 30 C 10.209964 5.203199 12.118233 2.791769 10.042137 31 C 11.472142 6.616985 13.395277 4.229745 11.160865 32 H 4.769913 4.230656 4.837879 5.697189 5.924884 33 H 3.245936 3.816539 6.102168 4.690355 3.888579 34 H 2.642890 4.443039 5.188467 5.969775 4.134629 35 H 6.321159 4.869409 5.695648 4.862483 6.510624 36 H 5.984887 5.798556 4.303497 6.374878 6.461486 37 H 6.875297 4.678242 5.931025 5.331023 7.535737 38 H 3.771041 5.621909 5.057838 5.622008 3.251373 39 H 4.681275 7.217050 3.372359 7.354219 4.239329 40 H 4.580733 8.523523 2.163012 9.986186 5.828809 41 H 5.642704 9.388621 2.141469 9.781376 5.301370 42 H 1.081183 6.860297 4.882260 8.271657 3.152297 43 H 7.556092 1.079913 9.796085 2.941721 8.487502 44 H 3.135697 8.551161 5.751588 8.773855 1.080495 45 H 9.161672 2.727299 11.317063 2.161939 9.694085 46 H 7.452165 4.030750 8.802839 2.146602 7.216486 47 H 10.967268 5.068586 13.169403 3.406316 11.137803 48 H 9.607248 5.890285 11.100389 3.406659 9.083367 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152135 8.075718 7.531142 8.391602 33 H 5.790972 4.968548 6.890011 6.212736 7.070280 34 H 7.000861 6.436900 8.233011 7.758073 8.565591 35 H 6.182793 4.661255 7.123088 5.844534 6.977060 36 H 7.650682 6.348483 8.708112 7.583891 8.677950 37 H 6.461648 5.534624 7.555193 6.775316 7.690774 38 H 6.961043 5.265426 7.823485 6.355160 7.558987 39 H 8.745031 6.945288 9.631403 8.024842 9.310719 40 H 11.157117 10.229995 12.392807 11.561932 12.577258 41 H 11.162609 9.422458 12.094647 10.502267 11.793794 42 H 9.285880 8.598211 10.441511 9.833487 10.689228 43 H 2.916428 4.304156 4.247114 5.302387 5.277117 44 H 9.946121 8.446768 10.719019 9.338861 10.440347 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395814 3.329843 0.000000 34 H 9.944226 2.562702 1.782589 0.000000 35 H 8.225646 3.061660 4.268074 4.699100 0.000000 36 H 9.962453 2.502750 4.747442 4.522411 1.777525 37 H 9.003377 2.488263 4.908821 4.831631 1.774765 38 H 8.739339 4.038688 2.567067 3.506803 3.449901 39 H 10.467702 4.299870 4.513670 4.670840 3.444438 40 H 13.942300 4.520554 6.127526 4.696458 6.455540 41 H 12.944052 5.784576 6.577341 6.217747 5.485599 42 H 11.998129 4.678503 3.636795 2.534850 6.707002 43 H 6.619228 5.166828 4.631546 5.204883 5.932002 44 H 11.470926 6.865011 4.778154 5.186414 7.124647 45 H 4.587409 6.826096 5.996129 7.005264 6.638273 46 H 4.600929 5.591821 4.464491 5.936760 3.820782 47 H 2.674192 8.951261 7.785044 9.073313 8.137843 48 H 2.673170 8.067461 6.698116 8.297844 6.072951 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800759 0.000000 39 H 3.093385 4.631362 2.391059 0.000000 40 H 4.977875 6.202299 5.988739 4.955757 0.000000 41 H 4.459625 6.229434 4.725965 2.502005 4.297544 42 H 6.205817 6.991660 4.582244 5.346688 4.211632 43 H 6.842895 5.655457 6.600196 8.272008 9.364265 44 H 7.148118 8.296825 3.768506 4.600383 6.604089 45 H 7.950606 6.661363 7.481475 9.248908 11.196138 46 H 5.532097 4.945087 4.343786 5.923247 9.467854 47 H 9.688510 8.460778 8.857899 10.691070 13.300750 48 H 7.839213 7.199007 6.447381 8.003403 11.901986 41 42 43 44 45 41 H 0.000000 42 H 6.128409 0.000000 43 H 10.430953 7.511391 0.000000 44 H 5.504404 4.168696 9.340389 0.000000 45 H 11.600740 9.309108 2.267572 10.392388 0.000000 46 H 8.400490 8.019966 4.773721 7.653215 4.295279 47 H 13.147821 11.269378 4.703293 11.666446 2.461429 48 H 10.446682 10.252973 6.322236 9.328135 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552380894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1446 732. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003200 -0.000001952 2 9 0.000000440 -0.000002419 -0.000000200 3 9 -0.000000280 0.000001275 0.000000509 4 8 -0.000000333 0.000001414 0.000000679 5 7 0.000000036 -0.000001165 0.000003082 6 7 0.000000202 -0.000000247 -0.000001553 7 7 -0.000000281 0.000000189 0.000003942 8 7 -0.000000226 -0.000001391 0.000005087 9 7 -0.000000473 0.000002736 -0.000000961 10 6 -0.000000028 0.000000002 0.000000266 11 6 0.000000148 -0.000000455 -0.000001573 12 6 0.000000168 -0.000001367 0.000001442 13 6 -0.000000108 0.000000375 0.000000273 14 6 -0.000000024 0.000001021 -0.000002769 15 6 0.000000298 -0.000001042 -0.000001642 16 6 0.000000169 -0.000000873 0.000000082 17 6 -0.000000373 0.000001927 0.000000653 18 6 0.000000264 -0.000001151 -0.000001681 19 6 0.000000135 -0.000000612 0.000000178 20 6 -0.000000475 0.000002259 0.000000684 21 6 0.000000225 -0.000001988 0.000003910 22 6 0.000000656 -0.000002714 -0.000001867 23 6 -0.000000221 0.000000976 0.000000435 24 6 0.000000150 -0.000000297 -0.000001529 25 6 -0.000000287 0.000000265 0.000005304 26 6 0.000000316 -0.000001143 -0.000001896 27 6 -0.000000223 0.000001311 -0.000000952 28 6 0.000000172 -0.000000378 -0.000001644 29 6 -0.000000449 0.000002110 -0.000000892 30 6 -0.000000227 0.000001251 -0.000001190 31 6 -0.000000149 0.000002164 -0.000001152 32 1 0.000000412 -0.000001432 -0.000001968 33 1 0.000000174 -0.000001428 0.000001589 34 1 0.000000439 -0.000002591 0.000000989 35 1 -0.000000229 0.000002011 -0.000002401 36 1 -0.000000100 0.000001482 -0.000002715 37 1 0.000000129 0.000000666 -0.000004029 38 1 -0.000000399 0.000001547 0.000001864 39 1 -0.000000593 0.000002902 0.000000783 40 1 0.000000303 -0.000001602 -0.000000031 41 1 -0.000000722 0.000003479 0.000000905 42 1 0.000000377 -0.000003142 0.000003369 43 1 0.000000823 -0.000003723 -0.000002024 44 1 -0.000000579 0.000001025 0.000006161 45 1 0.000000596 -0.000002372 -0.000002361 46 1 -0.000000319 0.000001946 -0.000000691 47 1 0.000000333 -0.000000975 -0.000002073 48 1 -0.000000599 0.000003373 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000037 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=-9.27D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.26348754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.077172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551652 2.612936 2 9 0 -3.555108 -0.922828 1.741013 3 9 0 -6.939247 -0.986329 -1.489717 4 8 0 -0.783657 0.305917 -1.222764 5 7 0 -2.202673 2.004549 0.783923 6 7 0 1.568935 -1.037419 0.238782 7 7 0 -1.993808 2.742349 -0.325999 8 7 0 -3.828380 3.466505 0.764727 9 7 0 8.696022 0.782031 -1.730461 10 6 0 -1.506523 -0.179899 -0.117315 11 6 0 -0.867710 -1.538430 0.290340 12 6 0 -1.386802 0.833839 1.046065 13 6 0 -2.976336 -0.397628 -0.489752 14 6 0 -0.783181 -2.491308 -0.904686 15 6 0 0.498406 -1.350267 0.899350 16 6 0 -3.934560 -0.763547 0.453677 17 6 0 -3.420665 -0.238444 -1.802996 18 6 0 2.668660 -0.933050 1.066937 19 6 0 -5.270121 -0.967440 0.153947 20 6 0 -4.752569 -0.434070 -2.157539 21 6 0 -3.305277 2.438788 1.412668 22 6 0 2.415554 -1.174325 2.389863 23 6 0 -5.652253 -0.795288 -1.167887 24 6 0 3.973399 -0.574192 0.479866 25 6 0 -2.992473 3.607959 -0.292930 26 6 0 5.157642 -0.666585 1.223345 27 6 0 4.033536 -0.131484 -0.847808 28 6 0 6.374787 -0.316627 0.660819 29 6 0 5.246270 0.219480 -1.421648 30 6 0 6.420275 0.128612 -0.665927 31 6 0 7.680875 0.490547 -1.255559 32 1 0 -1.519937 -1.970051 1.056751 33 1 0 -0.342310 1.143733 1.130188 34 1 0 -1.717422 0.407326 1.992973 35 1 0 -0.124241 -2.073165 -1.666328 36 1 0 -1.773019 -2.650698 -1.338332 37 1 0 -0.383647 -3.455779 -0.584258 38 1 0 -1.025746 1.241066 -1.342313 39 1 0 -2.695427 0.037672 -2.559348 40 1 0 -5.980282 -1.247172 0.921806 41 1 0 -5.094452 -0.311507 -3.178038 42 1 0 -3.673207 1.985799 2.322825 43 1 0 3.094755 -1.143896 3.228892 44 1 0 -3.114157 4.364735 -1.054476 45 1 0 5.135019 -1.025685 2.246437 46 1 0 3.116524 -0.064295 -1.421100 47 1 0 7.289130 -0.391309 1.238467 48 1 0 5.289858 0.564278 -2.448640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739895 4.679108 0.000000 4 O 4.531801 4.239662 6.295431 0.000000 5 N 4.975174 3.363724 6.045653 2.987599 0.000000 6 N 2.561259 5.340941 8.682136 3.078207 4.876040 7 N 5.885874 4.488175 6.301955 2.864412 1.349036 8 N 7.044487 4.504893 5.881135 4.817652 2.186460 9 N 9.345426 12.847096 15.736794 9.505196 11.251588 10 C 3.802651 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351140 2.387083 3.818173 12 C 3.569615 2.875827 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826881 14 C 3.953380 4.140463 6.364304 2.815252 5.007902 15 C 1.744671 4.161980 7.820408 2.981610 4.308589 16 C 5.224517 1.351514 3.585325 3.725909 3.281897 17 C 6.219248 3.611988 3.610803 2.754417 3.634098 18 C 2.535090 6.260174 9.942394 4.323917 5.695565 19 C 6.535735 2.337101 2.342641 4.862627 4.317271 20 C 7.373150 4.107494 2.352134 4.144111 4.593586 21 C 5.819579 3.386840 5.775898 4.225305 1.341499 22 C 1.715362 6.011078 10.129106 5.047488 5.832006 23 C 7.479776 3.588312 1.340308 4.991882 4.852654 24 C 3.981171 7.641365 11.096619 5.128657 6.699718 25 C 7.008942 4.998151 6.173881 4.080066 2.086701 26 C 4.698798 8.731876 12.401519 6.498326 7.842339 27 C 4.972764 8.057031 11.024735 4.851521 6.790838 28 C 6.074041 10.006853 13.503214 7.428240 8.886834 29 C 6.290234 9.421866 12.245221 6.033825 7.971058 30 C 6.756131 10.315384 13.431253 7.227595 8.942954 31 C 8.189866 11.714282 14.696393 8.466609 10.204715 32 H 2.789598 2.388893 6.068041 3.304289 4.042029 33 H 3.266869 3.868573 7.410847 2.536357 2.078907 34 H 3.216429 2.282517 6.429530 3.350099 2.061162 35 H 4.400104 4.970322 6.903384 2.508309 5.191470 36 H 4.818935 3.955217 5.429821 3.119898 5.134188 37 H 3.892191 4.677702 7.063564 3.836413 5.915738 38 H 5.159647 4.537291 6.320800 0.973346 2.547340 39 H 6.418622 4.489401 4.494741 2.348037 3.910099 40 H 6.953094 2.580265 2.608274 5.832339 4.986284 41 H 8.325533 5.190410 2.590189 4.773601 5.424356 42 H 5.676770 2.968595 5.834041 4.872648 2.128624 43 H 2.451551 6.817869 11.089243 6.079579 6.629731 44 H 7.964955 5.997292 6.592013 4.683327 3.127458 45 H 4.424564 8.705420 12.639157 6.988508 8.072359 46 H 4.904320 7.432813 10.098188 3.922730 6.118505 47 H 6.775133 10.868880 14.499784 8.468392 9.800054 48 H 7.116335 9.899399 12.364260 6.201379 8.286245 6 7 8 9 10 6 N 0.000000 7 N 5.224822 0.000000 8 N 7.049323 2.253827 0.000000 9 N 7.614702 10.958460 13.049636 0.000000 10 C 3.212567 2.969938 4.411948 10.373981 0.000000 11 C 2.488154 4.469120 5.834379 10.046549 1.555593 12 C 3.590222 2.427638 3.601581 10.458257 1.547725 13 C 4.647535 3.294182 4.151051 11.797242 1.531818 14 C 2.992284 5.402931 6.896065 10.062403 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514494 4.082366 4.242802 12.910882 2.561647 17 C 5.450075 3.619747 4.526156 12.159800 2.551252 18 C 1.380626 6.098150 7.852321 6.862655 4.404753 19 C 6.839940 4.972636 4.702291 14.200873 3.854669 20 C 6.787327 4.588566 4.960671 13.510215 3.842386 21 C 6.100816 2.198877 1.322750 12.516200 3.526171 22 C 2.315741 6.492974 7.947646 7.762002 4.759990 23 C 7.360903 5.158281 5.022389 14.445671 4.320819 24 C 2.460518 6.874331 8.790685 5.387769 5.526449 25 C 6.532128 1.322008 1.355502 12.110875 4.072685 26 C 3.739746 8.072456 9.901583 4.831521 6.815081 27 C 2.841770 6.697767 8.795198 4.832428 5.588222 28 C 4.877896 8.964626 10.882439 3.509046 7.920810 29 C 4.226064 7.744937 9.882949 3.508934 6.889195 30 C 5.070860 8.817254 10.873050 2.596000 7.951747 31 C 6.474840 9.976682 12.058226 1.158023 9.281885 32 H 3.328664 4.933889 5.913571 10.941130 2.140853 33 H 3.033955 2.720938 4.204940 9.487127 2.159551 34 H 3.995574 3.302476 3.914499 11.065450 2.200597 35 H 2.751193 5.336754 7.093562 9.271100 2.809734 36 H 4.032197 5.491677 6.787307 11.024437 2.768889 37 H 3.215344 6.409065 7.848820 10.085297 3.494321 38 H 3.797857 2.055210 4.152945 9.740336 1.936727 39 H 5.212498 3.577065 4.908152 11.445795 2.724767 40 H 7.582954 5.776267 5.184024 15.051448 4.715226 41 H 7.523452 5.203283 5.605507 13.909295 4.717900 42 H 6.400244 3.226300 2.155050 13.071955 3.916509 43 H 3.358605 7.323499 8.675120 7.725191 5.770456 44 H 7.265475 2.101903 2.150913 12.360140 4.910851 45 H 4.092404 8.463787 10.134977 5.635982 7.100195 46 H 2.469253 5.932285 8.091729 5.651793 4.804767 47 H 5.842727 9.921709 11.777359 3.488640 8.902042 48 H 4.861372 7.893123 10.094102 3.487858 7.223550 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530754 3.902101 3.060326 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842069 4.493779 17 C 3.548182 3.661084 1.395485 3.583110 4.888552 18 C 3.670899 4.423698 5.880131 4.269740 2.216339 19 C 4.441380 4.372716 2.449588 4.855462 5.829073 20 C 4.722696 4.816540 2.436770 4.643050 6.144651 21 C 4.797876 2.528004 3.431131 6.003077 5.393369 22 C 3.914127 4.505155 6.161811 4.777071 2.434756 23 C 5.056731 5.074417 2.789001 5.162714 6.512455 24 C 4.939840 5.570897 7.019271 5.312003 3.585225 25 C 5.598227 3.473735 4.010452 6.515848 6.179949 26 C 6.159179 6.716580 8.316769 6.568981 4.720262 27 C 5.224662 5.822257 7.024055 5.364026 4.127365 28 C 7.354170 7.855842 9.421989 7.643072 5.971361 29 C 6.588012 7.103851 8.298223 6.630981 5.513016 30 C 7.537122 8.023635 9.412984 7.668818 6.301246 31 C 8.921035 9.361522 10.721542 8.980803 7.721405 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189105 2.641992 34 H 2.721569 1.089888 2.897713 4.203726 3.032332 35 H 2.160379 4.171548 3.510870 1.090479 2.737330 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765763 3.750079 39 H 3.734350 3.917319 2.133454 3.576357 4.908109 40 H 5.159648 5.044413 3.426063 5.647460 6.479547 41 H 5.603600 5.735986 3.423553 5.339168 6.998870 42 H 4.941861 2.860904 3.751924 6.230053 5.527926 43 H 4.948927 5.362884 7.158449 5.825838 3.494336 44 H 6.457740 4.456821 4.797709 7.243011 7.037705 45 H 6.334191 6.887153 8.583430 6.863142 4.839233 46 H 4.579981 5.212821 6.172639 4.622205 3.727298 47 H 8.291494 8.764120 10.409927 8.611928 6.866479 48 H 7.059677 7.540784 8.549413 6.971528 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767486 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401560 4.185855 6.868532 4.128847 4.805658 22 C 6.651428 7.246888 1.368359 8.006980 8.521081 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910269 7.745732 1.475051 9.257621 9.116911 25 C 4.533764 4.154331 7.383660 5.130464 4.786722 26 C 9.125236 9.106558 2.508087 10.486771 10.473621 27 C 8.098390 7.515912 2.484280 9.394699 8.888341 28 C 10.321108 10.100860 3.778926 11.674089 11.479329 29 C 9.421827 8.687398 3.763702 10.699802 10.047162 30 C 10.453328 9.913211 4.266680 11.770254 11.286008 31 C 11.807310 11.138909 5.704640 13.108804 12.500361 32 H 2.765819 3.845696 4.315069 3.985494 4.810489 33 H 4.123063 4.471046 3.658274 5.449167 5.722675 34 H 2.942121 4.210396 4.678874 4.230091 5.210261 35 H 4.552807 3.775088 4.070737 5.569211 4.934506 36 H 3.383030 2.957975 5.335180 4.158122 3.802927 37 H 4.575413 4.589122 4.290360 5.533029 5.540165 38 H 3.962985 2.852511 4.917306 5.013085 4.166520 39 H 3.354955 1.083641 6.547188 3.873148 2.148448 40 H 2.153606 3.872172 8.655861 1.082675 3.413324 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334804 4.693978 7.093391 3.996972 5.205233 43 H 7.566886 8.281935 2.213609 8.913899 9.544527 44 H 5.408036 4.673702 8.124524 5.877122 5.189381 45 H 9.248782 9.498283 2.735458 10.613616 10.840176 46 H 7.329497 6.550650 2.673134 8.580925 7.912125 47 H 11.257250 11.134342 4.655282 12.619148 12.511483 48 H 9.760965 8.771227 4.633784 10.983295 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756764 8.825574 0.000000 24 C 7.932672 2.536755 9.768170 0.000000 25 C 2.091380 7.701582 5.218099 8.161555 0.000000 26 C 9.016661 3.022848 11.071964 1.401331 9.327122 27 C 8.097791 3.766682 9.713783 1.400830 7.978479 28 C 10.092631 4.404629 12.174685 2.421930 10.200861 29 C 9.278342 4.948056 10.948605 2.421956 8.979571 30 C 10.209986 5.203199 12.118229 2.791769 10.042152 31 C 11.472166 6.616986 13.395273 4.229745 11.160881 32 H 4.769902 4.230657 4.837883 5.697189 5.924879 33 H 3.245941 3.816540 6.102167 4.690365 3.888579 34 H 2.642891 4.443043 5.188469 5.969784 4.134629 35 H 6.321149 4.869410 5.695641 4.862481 6.510619 36 H 5.984870 5.798556 4.303492 6.374876 6.461479 37 H 6.875286 4.678243 5.931024 5.331018 7.535731 38 H 3.771036 5.621902 5.057838 5.622005 3.251370 39 H 4.681259 7.217046 3.372359 7.354212 4.239320 40 H 4.580709 8.523530 2.163012 9.986190 5.828797 41 H 5.642681 9.388619 2.141469 9.781370 5.301356 42 H 1.081183 6.860312 4.882226 8.271676 3.152297 43 H 7.556104 1.079913 9.796088 2.941721 8.487504 44 H 3.135697 8.551161 5.751576 8.773862 1.080495 45 H 9.161678 2.727298 11.317063 2.161939 9.694080 46 H 7.452194 4.030751 8.802836 2.146602 7.216514 47 H 10.967280 5.068586 13.169401 3.406316 11.137804 48 H 9.607279 5.890286 11.100384 3.406659 9.083396 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805648 6.152133 8.075719 7.531140 8.391601 33 H 5.790975 4.968569 6.890017 6.212756 7.070293 34 H 7.000865 6.436915 8.233018 7.758088 8.565602 35 H 6.182796 4.661246 7.123089 5.844526 6.977056 36 H 7.650683 6.348475 8.708113 7.583883 8.677947 37 H 6.461650 5.534610 7.555192 6.775302 7.690766 38 H 6.961036 5.265431 7.823479 6.355164 7.558986 39 H 8.745024 6.945281 9.631395 8.024834 9.310711 40 H 11.157121 10.229997 12.392810 11.561934 12.577261 41 H 11.162603 9.422450 12.094639 10.502257 11.793784 42 H 9.285897 8.598237 10.441532 9.833515 10.689254 43 H 2.916427 4.304158 4.247114 5.302390 5.277118 44 H 9.946120 8.446787 10.719022 9.338881 10.440359 45 H 1.084519 3.404000 2.134004 3.875263 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395828 3.329842 0.000000 34 H 9.944238 2.562700 1.782589 0.000000 35 H 8.225642 3.061660 4.268078 4.699101 0.000000 36 H 9.962449 2.502749 4.747444 4.522410 1.777525 37 H 9.003369 2.488264 4.908823 4.831631 1.774765 38 H 8.739339 4.038688 2.567064 3.506803 3.449902 39 H 10.467693 4.299872 4.513669 4.670842 3.444433 40 H 13.942302 4.520557 6.127526 4.696460 6.455534 41 H 12.944041 5.784580 6.577340 6.217749 5.485591 42 H 11.998157 4.678488 3.636802 2.534851 6.706988 43 H 6.619230 5.166828 4.631546 5.204886 5.932003 44 H 11.470941 6.865007 4.778154 5.186414 7.124642 45 H 4.587409 6.826099 5.996125 7.005263 6.638280 46 H 4.600929 5.591818 4.464520 5.936780 3.820766 47 H 2.674192 8.951263 7.785046 9.073316 8.137846 48 H 2.673171 8.067459 6.698141 8.297863 6.072938 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962860 4.800760 0.000000 39 H 3.093388 4.631362 2.391060 0.000000 40 H 4.977868 6.202298 5.988739 4.955757 0.000000 41 H 4.459624 6.229433 4.725965 2.502005 4.297544 42 H 6.205794 6.991645 4.582238 5.346668 4.211597 43 H 6.842895 5.655458 6.600189 8.272004 9.364273 44 H 7.148113 8.296821 3.768504 4.600375 6.604079 45 H 7.950612 6.661371 7.481464 9.248902 11.196143 46 H 5.532085 4.945065 4.343797 5.923241 9.467856 47 H 9.688513 8.460781 8.857891 10.691062 13.300754 48 H 7.839201 7.198989 6.447391 8.003395 11.901987 41 42 43 44 45 41 H 0.000000 42 H 6.128380 0.000000 43 H 10.430952 7.511409 0.000000 44 H 5.504392 4.168697 9.340388 0.000000 45 H 11.600736 9.309120 2.267569 10.392380 0.000000 46 H 8.400481 8.019994 4.773724 7.653242 4.295279 47 H 13.147813 11.269396 4.703292 11.666444 2.461428 48 H 10.446670 10.253005 6.322239 9.328163 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894069 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556702404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3359 2939. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000602 -0.000003176 -0.000001985 2 9 0.000000439 -0.000002425 -0.000000177 3 9 -0.000000263 0.000001276 0.000000522 4 8 -0.000000354 0.000001400 0.000000631 5 7 -0.000000089 -0.000001172 0.000002856 6 7 0.000000222 -0.000000264 -0.000001453 7 7 -0.000000266 0.000000100 0.000003683 8 7 0.000000043 -0.000001065 0.000005253 9 7 -0.000000372 0.000002785 -0.000000979 10 6 0.000000211 -0.000000021 0.000000333 11 6 0.000000134 -0.000000441 -0.000001550 12 6 0.000000220 -0.000001362 0.000001411 13 6 -0.000000128 0.000000414 0.000000250 14 6 -0.000000026 0.000000947 -0.000002813 15 6 0.000000324 -0.000001022 -0.000001667 16 6 0.000000143 -0.000000911 0.000000258 17 6 -0.000000527 0.000001961 0.000000473 18 6 0.000000208 -0.000001095 -0.000001754 19 6 -0.000000006 -0.000000600 0.000000017 20 6 -0.000000493 0.000002239 0.000000751 21 6 0.000000182 -0.000001974 0.000003998 22 6 0.000000755 -0.000002752 -0.000001831 23 6 -0.000000109 0.000000984 0.000000429 24 6 0.000000152 -0.000000317 -0.000001518 25 6 -0.000000433 0.000000021 0.000005416 26 6 0.000000353 -0.000001158 -0.000001924 27 6 -0.000000235 0.000001350 -0.000000976 28 6 0.000000179 -0.000000342 -0.000001862 29 6 -0.000000196 0.000002133 -0.000000699 30 6 0.000000019 0.000001338 -0.000001319 31 6 -0.000000695 0.000001991 -0.000000954 32 1 0.000000399 -0.000001439 -0.000001965 33 1 0.000000159 -0.000001411 0.000001618 34 1 0.000000393 -0.000002636 0.000000998 35 1 -0.000000225 0.000002027 -0.000002387 36 1 -0.000000103 0.000001477 -0.000002713 37 1 0.000000127 0.000000685 -0.000004030 38 1 -0.000000412 0.000001573 0.000001887 39 1 -0.000000545 0.000002896 0.000000817 40 1 0.000000343 -0.000001603 -0.000000000 41 1 -0.000000709 0.000003471 0.000000935 42 1 0.000000349 -0.000003123 0.000003418 43 1 0.000000859 -0.000003716 -0.000002029 44 1 -0.000000562 0.000001010 0.000006171 45 1 0.000000591 -0.000002424 -0.000002364 46 1 -0.000000331 0.000001983 -0.000000677 47 1 0.000000308 -0.000001019 -0.000002084 48 1 -0.000000635 0.000003406 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000071 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= 3.46D-11 DEPred=-6.08D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.32492615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11712 0.88288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 -0.00000 0.00000 3.24156 R3 2.55399 0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 0.00000 -0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 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 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.369468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551651 2.612937 2 9 0 -3.555108 -0.922823 1.741015 3 9 0 -6.939248 -0.986333 -1.489714 4 8 0 -0.783658 0.305913 -1.222767 5 7 0 -2.202672 2.004549 0.783917 6 7 0 1.568935 -1.037420 0.238782 7 7 0 -1.993811 2.742345 -0.326008 8 7 0 -3.828373 3.466512 0.764726 9 7 0 8.696021 0.782036 -1.730457 10 6 0 -1.506524 -0.179901 -0.117316 11 6 0 -0.867711 -1.538431 0.290341 12 6 0 -1.386801 0.833839 1.046061 13 6 0 -2.976337 -0.397630 -0.489752 14 6 0 -0.783182 -2.491311 -0.904684 15 6 0 0.498406 -1.350267 0.899351 16 6 0 -3.934560 -0.763546 0.453678 17 6 0 -3.420666 -0.238450 -1.802997 18 6 0 2.668659 -0.933050 1.066938 19 6 0 -5.270122 -0.967440 0.153949 20 6 0 -4.752570 -0.434077 -2.157539 21 6 0 -3.305270 2.438795 1.412667 22 6 0 2.415553 -1.174322 2.389863 23 6 0 -5.652253 -0.795291 -1.167886 24 6 0 3.973399 -0.574192 0.479867 25 6 0 -2.992472 3.607960 -0.292936 26 6 0 5.157643 -0.666602 1.223340 27 6 0 4.033533 -0.131465 -0.847801 28 6 0 6.374788 -0.316643 0.660815 29 6 0 5.246267 0.219500 -1.421640 30 6 0 6.420274 0.128615 -0.665925 31 6 0 7.680874 0.490552 -1.255556 32 1 0 -1.519938 -1.970050 1.056753 33 1 0 -0.342309 1.143733 1.130184 34 1 0 -1.717421 0.407329 1.992970 35 1 0 -0.124241 -2.073170 -1.666326 36 1 0 -1.773020 -2.650702 -1.338329 37 1 0 -0.383648 -3.455782 -0.584253 38 1 0 -1.025747 1.241061 -1.342318 39 1 0 -2.695428 0.037664 -2.559350 40 1 0 -5.980282 -1.247169 0.921809 41 1 0 -5.094454 -0.311517 -3.178038 42 1 0 -3.673196 1.985810 2.322828 43 1 0 3.094755 -1.143891 3.228893 44 1 0 -3.114157 4.364733 -1.054483 45 1 0 5.135022 -1.025719 2.246427 46 1 0 3.116520 -0.064263 -1.421089 47 1 0 7.289133 -0.391339 1.238459 48 1 0 5.289853 0.564313 -2.448628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531802 4.239662 6.295431 0.000000 5 N 4.975175 3.363723 6.045654 2.987599 0.000000 6 N 2.561260 5.340941 8.682136 3.078207 4.876040 7 N 5.885876 4.488172 6.301952 2.864410 1.349036 8 N 7.044486 4.504895 5.881146 4.817656 2.186460 9 N 9.345425 12.847094 15.736795 9.505196 11.251583 10 C 3.802652 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351140 2.387083 3.818173 12 C 3.569615 2.875826 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826881 14 C 3.953380 4.140465 6.364305 2.815252 5.007902 15 C 1.744671 4.161980 7.820407 2.981611 4.308588 16 C 5.224517 1.351514 3.585325 3.725909 3.281897 17 C 6.219247 3.611988 3.610803 2.754416 3.634099 18 C 2.535090 6.260173 9.942394 4.323918 5.695564 19 C 6.535735 2.337101 2.342641 4.862626 4.317271 20 C 7.373150 4.107494 2.352134 4.144111 4.593587 21 C 5.819578 3.386844 5.775909 4.225308 1.341499 22 C 1.715362 6.011078 10.129105 5.047489 5.832005 23 C 7.479775 3.588312 1.340308 4.991882 4.852654 24 C 3.981171 7.641365 11.096619 5.128657 6.699716 25 C 7.008942 4.998151 6.173884 4.080068 2.086701 26 C 4.698798 8.731877 12.401519 6.498329 7.842345 27 C 4.972764 8.057028 11.024735 4.851518 6.790825 28 C 6.074041 10.006854 13.503215 7.428243 8.886838 29 C 6.290233 9.421863 12.245221 6.033822 7.971046 30 C 6.756130 10.315383 13.431253 7.227595 8.942950 31 C 8.189866 11.714280 14.696394 8.466608 10.204710 32 H 2.789598 2.388895 6.068041 3.304289 4.042030 33 H 3.266870 3.868572 7.410847 2.536357 2.078907 34 H 3.216430 2.282517 6.429530 3.350099 2.061162 35 H 4.400104 4.970324 6.903385 2.508308 5.191470 36 H 4.818935 3.955219 5.429821 3.119898 5.134188 37 H 3.892190 4.677704 7.063564 3.836412 5.915738 38 H 5.159649 4.537290 6.320799 0.973346 2.547340 39 H 6.418622 4.489401 4.494741 2.348037 3.910100 40 H 6.953093 2.580265 2.608275 5.832339 4.986284 41 H 8.325532 5.190410 2.590189 4.773601 5.424357 42 H 5.676767 2.968603 5.834056 4.872651 2.128624 43 H 2.451552 6.817868 11.089242 6.079580 6.629729 44 H 7.964956 5.997291 6.592015 4.683329 3.127458 45 H 4.424564 8.705423 12.639157 6.988513 8.072373 46 H 4.904319 7.432809 10.098187 3.922721 6.118483 47 H 6.775133 10.868882 14.499785 8.468396 9.800063 48 H 7.116334 9.899395 12.364260 6.201373 8.286226 6 7 8 9 10 6 N 0.000000 7 N 5.224822 0.000000 8 N 7.049323 2.253827 0.000000 9 N 7.614702 10.958458 13.049628 0.000000 10 C 3.212567 2.969936 4.411951 10.373980 0.000000 11 C 2.488154 4.469120 5.834383 10.046550 1.555593 12 C 3.590221 2.427638 3.601581 10.458253 1.547724 13 C 4.647536 3.294179 4.151057 11.797241 1.531818 14 C 2.992284 5.402929 6.896070 10.062405 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514494 4.082363 4.242808 12.910881 2.561648 17 C 5.450076 3.619745 4.526165 12.159801 2.551252 18 C 1.380626 6.098151 7.852318 6.862655 4.404752 19 C 6.839940 4.972633 4.702299 14.200873 3.854669 20 C 6.787327 4.588564 4.960682 13.510216 3.842386 21 C 6.100815 2.198877 1.322750 12.516192 3.526175 22 C 2.315741 6.492975 7.947643 7.762001 4.759990 23 C 7.360903 5.158278 5.022400 14.445672 4.320819 24 C 2.460518 6.874332 8.790681 5.387768 5.526449 25 C 6.532129 1.322008 1.355502 12.110870 4.072686 26 C 3.739745 8.072465 9.901588 4.831520 6.815083 27 C 2.841772 6.697755 8.795183 4.832428 5.588218 28 C 4.877895 8.964634 10.882442 3.509046 7.920812 29 C 4.226065 7.744926 9.882933 3.508934 6.889192 30 C 5.070861 8.817253 10.873043 2.595999 7.951746 31 C 6.474840 9.976681 12.058219 1.158023 9.281884 32 H 3.328664 4.933888 5.913575 10.941130 2.140853 33 H 3.033954 2.720940 4.204938 9.487122 2.159551 34 H 3.995573 3.302476 3.914499 11.065446 2.200597 35 H 2.751193 5.336752 7.093566 9.271103 2.809733 36 H 4.032197 5.491675 6.787313 11.024440 2.768889 37 H 3.215344 6.409064 7.848824 10.085300 3.494321 38 H 3.797859 2.055209 4.152948 9.740336 1.936726 39 H 5.212498 3.577063 4.908161 11.445796 2.724767 40 H 7.582954 5.776264 5.184031 15.051447 4.715226 41 H 7.523453 5.203281 5.605520 13.909297 4.717900 42 H 6.400242 3.226300 2.155050 13.071944 3.916514 43 H 3.358605 7.323500 8.675116 7.725189 5.770455 44 H 7.265476 2.101903 2.150913 12.360136 4.910852 45 H 4.092402 8.463804 10.134990 5.635983 7.100198 46 H 2.469256 5.932261 8.091705 5.651793 4.804760 47 H 5.842726 9.921722 11.777367 3.488640 8.902045 48 H 4.861374 7.893104 10.094079 3.487858 7.223545 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060327 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842071 4.493779 17 C 3.548181 3.661085 1.395485 3.583109 4.888552 18 C 3.670899 4.423697 5.880131 4.269740 2.216339 19 C 4.441380 4.372716 2.449588 4.855463 5.829073 20 C 4.722695 4.816541 2.436770 4.643049 6.144650 21 C 4.797879 2.528004 3.431138 6.003082 5.393369 22 C 3.914127 4.505154 6.161811 4.777071 2.434757 23 C 5.056731 5.074417 2.789001 5.162714 6.512455 24 C 4.939840 5.570895 7.019271 5.312004 3.585225 25 C 5.598228 3.473735 4.010455 6.515850 6.179950 26 C 6.159177 6.716585 8.316770 6.568977 4.720261 27 C 5.224664 5.822247 7.024053 5.364033 4.127365 28 C 7.354169 7.855845 9.421990 7.643069 5.971361 29 C 6.588014 7.103841 8.298222 6.630988 5.513017 30 C 7.537122 8.023632 9.412984 7.668820 6.301246 31 C 8.921035 9.361518 10.721542 8.980805 7.721405 32 H 1.095026 2.807069 2.642968 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189105 2.641992 34 H 2.721569 1.089888 2.897713 4.203726 3.032331 35 H 2.160379 4.171547 3.510870 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765763 3.750080 39 H 3.734349 3.917319 2.133454 3.576355 4.908109 40 H 5.159649 5.044413 3.426063 5.647461 6.479547 41 H 5.603599 5.735986 3.423553 5.339167 6.998869 42 H 4.941865 2.860904 3.751934 6.230059 5.527926 43 H 4.948927 5.362883 7.158448 5.825838 3.494337 44 H 6.457741 4.456822 4.797710 7.243013 7.037706 45 H 6.334188 6.887163 8.583432 6.863133 4.839231 46 H 4.579984 5.212803 6.172635 4.622219 3.727300 47 H 8.291492 8.764127 10.409929 8.611922 6.866478 48 H 7.059679 7.540770 8.549411 6.971539 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767486 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401567 4.185864 6.868529 4.128856 4.805668 22 C 6.651428 7.246888 1.368359 8.006979 8.521081 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910269 7.745732 1.475051 9.257620 9.116911 25 C 4.533765 4.154336 7.383660 5.130465 4.786727 26 C 9.125237 9.106559 2.508086 10.486772 10.473622 27 C 8.098388 7.515911 2.484280 9.394698 8.888341 28 C 10.321109 10.100861 3.778926 11.674090 11.479330 29 C 9.421825 8.687397 3.763702 10.699801 10.047162 30 C 10.453327 9.913211 4.266680 11.770254 11.286008 31 C 11.807309 11.138910 5.704640 13.108804 12.500362 32 H 2.765819 3.845695 4.315069 3.985494 4.810488 33 H 4.123063 4.471047 3.658272 5.449168 5.722675 34 H 2.942121 4.210396 4.678873 4.230091 5.210261 35 H 4.552808 3.775088 4.070737 5.569212 4.934506 36 H 3.383032 2.957974 5.335180 4.158123 3.802927 37 H 4.575415 4.589122 4.290360 5.533030 5.540164 38 H 3.962984 2.852510 4.917308 5.013083 4.166519 39 H 3.354955 1.083641 6.547188 3.873148 2.148448 40 H 2.153606 3.872172 8.655861 1.082675 3.413324 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334815 4.693989 7.093387 3.996985 5.205246 43 H 7.566885 8.281935 2.213609 8.913898 9.544527 44 H 5.408037 4.673705 8.124525 5.877122 5.189384 45 H 9.248784 9.498285 2.735457 10.613617 10.840177 46 H 7.329494 6.550648 2.673134 8.580922 7.912124 47 H 11.257251 11.134344 4.655281 12.619149 12.511484 48 H 9.760962 8.771226 4.633784 10.983294 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836472 0.000000 23 C 4.756774 8.825573 0.000000 24 C 7.932668 2.536755 9.768170 0.000000 25 C 2.091380 7.701582 5.218103 8.161554 0.000000 26 C 9.016664 3.022849 11.071964 1.401331 9.327130 27 C 8.097776 3.766681 9.713783 1.400830 7.978465 28 C 10.092633 4.404630 12.174686 2.421930 10.200867 29 C 9.278327 4.948054 10.948604 2.421956 8.979557 30 C 10.209979 5.203199 12.118229 2.791769 10.042148 31 C 11.472159 6.616985 13.395274 4.229745 11.160877 32 H 4.769906 4.230657 4.837883 5.697189 5.924881 33 H 3.245939 3.816540 6.102168 4.690363 3.888579 34 H 2.642890 4.443042 5.188469 5.969781 4.134629 35 H 6.321153 4.869410 5.695642 4.862482 6.510621 36 H 5.984877 5.798556 4.303493 6.374877 6.461482 37 H 6.875290 4.678243 5.931024 5.331019 7.535733 38 H 3.771039 5.621904 5.057837 5.622007 3.251371 39 H 4.681267 7.217045 3.372359 7.354213 4.239326 40 H 4.580717 8.523529 2.163012 9.986189 5.828799 41 H 5.642692 9.388619 2.141469 9.781370 5.301362 42 H 1.081183 6.860306 4.882241 8.271670 3.152297 43 H 7.556099 1.079913 9.796088 2.941721 8.487502 44 H 3.135697 8.551161 5.751578 8.773862 1.080495 45 H 9.161688 2.727300 11.317064 2.161939 9.694095 46 H 7.452171 4.030749 8.802834 2.146602 7.216490 47 H 10.967286 5.068587 13.169402 3.406316 11.137816 48 H 9.607258 5.890284 11.100383 3.406659 9.083374 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805646 6.152135 8.075718 7.531141 8.391602 33 H 5.790981 4.968555 6.890021 6.212744 7.070289 34 H 7.000869 6.436905 8.233020 7.758079 8.565599 35 H 6.182792 4.661254 7.123086 5.844533 6.977058 36 H 7.650679 6.348482 8.708110 7.583890 8.677949 37 H 6.461643 5.534621 7.555187 6.775312 7.690769 38 H 6.961042 5.265424 7.823484 6.355159 7.558986 39 H 8.745025 6.945280 9.631397 8.024834 9.310711 40 H 11.157122 10.229996 12.392811 11.561933 12.577260 41 H 11.162603 9.422450 12.094640 10.502258 11.793786 42 H 9.285898 8.598222 10.441531 9.833500 10.689245 43 H 2.916429 4.304155 4.247115 5.302387 5.277116 44 H 9.946130 8.446774 10.719030 9.338868 10.440357 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395824 3.329842 0.000000 34 H 9.944234 2.562701 1.782589 0.000000 35 H 8.225644 3.061660 4.268077 4.699100 0.000000 36 H 9.962451 2.502749 4.747444 4.522410 1.777525 37 H 9.003372 2.488264 4.908823 4.831631 1.774765 38 H 8.739339 4.038688 2.567065 3.506803 3.449902 39 H 10.467694 4.299871 4.513670 4.670842 3.444431 40 H 13.942302 4.520558 6.127526 4.696460 6.455535 41 H 12.944043 5.784579 6.577340 6.217750 5.485591 42 H 11.998147 4.678494 3.636799 2.534851 6.706993 43 H 6.619228 5.166829 4.631545 5.204885 5.932004 44 H 11.470937 6.865008 4.778154 5.186414 7.124644 45 H 4.587409 6.826095 5.996138 7.005272 6.638271 46 H 4.600929 5.591821 4.464497 5.936765 3.820783 47 H 2.674192 8.951261 7.785054 9.073322 8.137841 48 H 2.673171 8.067462 6.698124 8.297850 6.072951 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962859 4.800760 0.000000 39 H 3.093386 4.631360 2.391059 0.000000 40 H 4.977870 6.202299 5.988738 4.955757 0.000000 41 H 4.459623 6.229432 4.725964 2.502005 4.297544 42 H 6.205802 6.991651 4.582241 5.346678 4.211610 43 H 6.842896 5.655458 6.600190 8.272003 9.364273 44 H 7.148115 8.296822 3.768505 4.600379 6.604079 45 H 7.950602 6.661356 7.481474 9.248903 11.196144 46 H 5.532098 4.945085 4.343783 5.923239 9.467853 47 H 9.688507 8.460771 8.857899 10.691064 13.300755 48 H 7.839212 7.199004 6.447380 8.003394 11.901985 41 42 43 44 45 41 H 0.000000 42 H 6.128394 0.000000 43 H 10.430951 7.511401 0.000000 44 H 5.504396 4.168697 9.340388 0.000000 45 H 11.600736 9.309127 2.267575 10.392398 0.000000 46 H 8.400481 8.019972 4.773720 7.653218 4.295278 47 H 13.147815 11.269399 4.703294 11.666458 2.461429 48 H 10.446671 10.252985 6.322235 9.328141 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555340698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2520 977. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000660 -0.000003080 -0.000001979 2 9 0.000000437 -0.000002421 -0.000000228 3 9 -0.000000320 0.000001269 0.000000498 4 8 -0.000000318 0.000001415 0.000000640 5 7 -0.000000131 -0.000001124 0.000002990 6 7 0.000000164 -0.000000204 -0.000001514 7 7 -0.000000084 0.000000248 0.000003957 8 7 0.000000044 -0.000001068 0.000005330 9 7 -0.000000429 0.000002759 -0.000000963 10 6 0.000000059 -0.000000038 0.000000315 11 6 0.000000124 -0.000000433 -0.000001565 12 6 0.000000200 -0.000001339 0.000001422 13 6 -0.000000211 0.000000358 0.000000268 14 6 -0.000000035 0.000000974 -0.000002799 15 6 0.000000327 -0.000001098 -0.000001660 16 6 0.000000241 -0.000000874 0.000000132 17 6 -0.000000396 0.000001949 0.000000641 18 6 0.000000217 -0.000001079 -0.000001673 19 6 0.000000078 -0.000000610 0.000000112 20 6 -0.000000479 0.000002259 0.000000679 21 6 0.000000202 -0.000002136 0.000003837 22 6 0.000000722 -0.000002832 -0.000001820 23 6 -0.000000149 0.000000969 0.000000471 24 6 0.000000165 -0.000000300 -0.000001531 25 6 -0.000000573 -0.000000051 0.000005188 26 6 0.000000374 -0.000001131 -0.000001893 27 6 -0.000000227 0.000001326 -0.000001005 28 6 0.000000169 -0.000000344 -0.000001778 29 6 -0.000000274 0.000002114 -0.000000778 30 6 -0.000000091 0.000001302 -0.000001258 31 6 -0.000000465 0.000002056 -0.000001048 32 1 0.000000403 -0.000001434 -0.000001967 33 1 0.000000165 -0.000001422 0.000001612 34 1 0.000000417 -0.000002612 0.000000979 35 1 -0.000000229 0.000002016 -0.000002391 36 1 -0.000000094 0.000001478 -0.000002713 37 1 0.000000129 0.000000675 -0.000004031 38 1 -0.000000388 0.000001563 0.000001865 39 1 -0.000000584 0.000002899 0.000000800 40 1 0.000000321 -0.000001608 -0.000000012 41 1 -0.000000724 0.000003478 0.000000910 42 1 0.000000347 -0.000003124 0.000003375 43 1 0.000000845 -0.000003733 -0.000002039 44 1 -0.000000557 0.000001033 0.000006170 45 1 0.000000587 -0.000002391 -0.000002356 46 1 -0.000000330 0.000001958 -0.000000686 47 1 0.000000311 -0.000000991 -0.000002077 48 1 -0.000000621 0.000003377 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000026 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= -1.86D-11 DEPred=-2.37D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.15559506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A46 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A79 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12655 0.00000 0.00000 -0.00000 -0.00000 3.12655 D5 -2.89926 0.00000 0.00000 -0.00000 -0.00000 -2.89926 D6 -0.82039 0.00000 0.00000 -0.00000 -0.00000 -0.82039 D7 1.30180 0.00000 0.00000 -0.00000 -0.00000 1.30180 D8 3.02892 -0.00000 0.00000 0.00001 0.00001 3.02893 D9 0.01409 -0.00000 0.00000 -0.00000 -0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 0.00000 0.00000 -1.02003 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0.00000 -0.00000 -0.00000 3.13962 D30 -0.92776 0.00000 0.00000 0.00000 0.00000 -0.92776 D31 1.22533 -0.00000 0.00000 0.00000 0.00000 1.22533 D32 -3.00830 -0.00000 0.00000 0.00000 0.00000 -3.00830 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 -0.84074 -0.00000 0.00000 -0.00000 -0.00000 -0.84074 D35 1.20881 -0.00000 0.00000 -0.00000 -0.00000 1.20881 D36 1.16618 0.00000 0.00000 0.00000 0.00000 1.16618 D37 -2.96392 0.00000 0.00000 0.00000 0.00000 -2.96392 D38 -0.91436 0.00000 0.00000 0.00000 0.00000 -0.91436 D39 1.29074 -0.00000 0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 -0.00000 0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 -0.00000 0.00000 -0.00000 -0.00000 -2.90089 D42 -2.94473 -0.00000 0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 0.00000 0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 0.00000 0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 -0.00000 0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 -0.00000 0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 -0.00000 0.00000 -0.00000 -0.00000 1.25955 D48 -3.04227 -0.00000 0.00000 -0.00000 -0.00000 -3.04227 D49 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D50 1.18266 -0.00000 0.00000 -0.00000 -0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 -0.00000 -0.00000 -1.95756 D52 -0.93614 -0.00000 0.00000 -0.00000 -0.00000 -0.93614 D53 2.20682 -0.00000 0.00000 0.00000 0.00000 2.20682 D54 1.10635 0.00000 0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 -0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 -0.00000 0.00000 -0.00000 -0.00000 3.11955 D59 1.02711 -0.00000 0.00000 -0.00000 -0.00000 1.02711 D60 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05354 0.00000 0.00000 -0.00000 -0.00000 1.05354 D62 -1.03890 -0.00000 0.00000 -0.00000 -0.00000 -1.03890 D63 1.86194 -0.00000 0.00000 -0.00000 -0.00000 1.86194 D64 -1.28270 -0.00000 0.00000 -0.00000 -0.00000 -1.28270 D65 -2.25688 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-0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D86 -3.12657 -0.00000 0.00000 0.00000 0.00000 -3.12656 D87 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95677 0.00000 0.00000 0.00002 0.00002 -2.95675 D90 0.18490 0.00000 0.00000 0.00002 0.00002 0.18492 D91 0.19306 0.00000 0.00000 0.00002 0.00002 0.19308 D92 -2.94845 0.00000 0.00000 0.00002 0.00002 -2.94843 D93 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 -0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 0.00000 0.00000 -3.12045 D105 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12428 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.203989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551642 2.612939 2 9 0 -3.555109 -0.922823 1.741015 3 9 0 -6.939248 -0.986344 -1.489714 4 8 0 -0.783659 0.305911 -1.222769 5 7 0 -2.202674 2.004551 0.783912 6 7 0 1.568935 -1.037419 0.238783 7 7 0 -1.993816 2.742342 -0.326016 8 7 0 -3.828366 3.466524 0.764728 9 7 0 8.696023 0.782032 -1.730456 10 6 0 -1.506525 -0.179901 -0.117318 11 6 0 -0.867711 -1.538430 0.290342 12 6 0 -1.386804 0.833841 1.046058 13 6 0 -2.976338 -0.397633 -0.489753 14 6 0 -0.783181 -2.491313 -0.904680 15 6 0 0.498405 -1.350263 0.899352 16 6 0 -3.934561 -0.763548 0.453678 17 6 0 -3.420667 -0.238456 -1.802998 18 6 0 2.668659 -0.933047 1.066938 19 6 0 -5.270122 -0.967445 0.153949 20 6 0 -4.752572 -0.434085 -2.157540 21 6 0 -3.305265 2.438805 1.412669 22 6 0 2.415553 -1.174315 2.389865 23 6 0 -5.652254 -0.795300 -1.167886 24 6 0 3.973399 -0.574190 0.479867 25 6 0 -2.992472 3.607963 -0.292940 26 6 0 5.157646 -0.666622 1.223335 27 6 0 4.033531 -0.131443 -0.847794 28 6 0 6.374791 -0.316664 0.660810 29 6 0 5.246266 0.219520 -1.421633 30 6 0 6.420275 0.128614 -0.665923 31 6 0 7.680875 0.490549 -1.255555 32 1 0 -1.519937 -1.970048 1.056755 33 1 0 -0.342311 1.143735 1.130181 34 1 0 -1.717425 0.407332 1.992967 35 1 0 -0.124241 -2.073172 -1.666324 36 1 0 -1.773018 -2.650705 -1.338325 37 1 0 -0.383645 -3.455782 -0.584248 38 1 0 -1.025750 1.241059 -1.342322 39 1 0 -2.695429 0.037658 -2.559351 40 1 0 -5.980282 -1.247174 0.921810 41 1 0 -5.094455 -0.311528 -3.178039 42 1 0 -3.673188 1.985825 2.322833 43 1 0 3.094754 -1.143881 3.228894 44 1 0 -3.114158 4.364736 -1.054489 45 1 0 5.135025 -1.025756 2.246415 46 1 0 3.116516 -0.064226 -1.421077 47 1 0 7.289138 -0.391377 1.238448 48 1 0 5.289850 0.564349 -2.448615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739893 4.679107 0.000000 4 O 4.531802 4.239663 6.295431 0.000000 5 N 4.975174 3.363725 6.045656 2.987599 0.000000 6 N 2.561260 5.340941 8.682136 3.078209 4.876041 7 N 5.885875 4.488173 6.301951 2.864409 1.349036 8 N 7.044483 4.504905 5.881167 4.817661 2.186460 9 N 9.345425 12.847096 15.736798 9.505199 11.251586 10 C 3.802651 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115370 6.351139 2.387083 3.818174 12 C 3.569614 2.875827 6.369682 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826882 14 C 3.953380 4.140465 6.364304 2.815252 5.007903 15 C 1.744671 4.161980 7.820407 2.981611 4.308588 16 C 5.224516 1.351514 3.585325 3.725909 3.281898 17 C 6.219247 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260173 9.942394 4.323920 5.695566 19 C 6.535734 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593588 21 C 5.819575 3.386854 5.775925 4.225312 1.341499 22 C 1.715362 6.011078 10.129105 5.047490 5.832006 23 C 7.479775 3.588312 1.340308 4.991882 4.852656 24 C 3.981171 7.641365 11.096620 5.128660 6.699718 25 C 7.008941 4.998156 6.173894 4.080071 2.086701 26 C 4.698798 8.731880 12.401520 6.498335 7.842357 27 C 4.972763 8.057026 11.024736 4.851516 6.790817 28 C 6.074041 10.006857 13.503217 7.428249 8.886850 29 C 6.290233 9.421862 12.245223 6.033822 7.971039 30 C 6.756130 10.315384 13.431255 7.227599 8.942953 31 C 8.189865 11.714282 14.696396 8.466612 10.204713 32 H 2.789598 2.388894 6.068040 3.304290 4.042030 33 H 3.266868 3.868572 7.410848 2.536358 2.078907 34 H 3.216430 2.282515 6.429529 3.350099 2.061162 35 H 4.400104 4.970323 6.903384 2.508308 5.191470 36 H 4.818935 3.955219 5.429820 3.119898 5.134189 37 H 3.892190 4.677704 7.063563 3.836412 5.915739 38 H 5.159648 4.537291 6.320799 0.973346 2.547340 39 H 6.418621 4.489401 4.494742 2.348036 3.910100 40 H 6.953091 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424359 42 H 5.676764 2.968617 5.834077 4.872657 2.128624 43 H 2.451552 6.817868 11.089242 6.079581 6.629729 44 H 7.964955 5.997296 6.592025 4.683332 3.127457 45 H 4.424565 8.705427 12.639157 6.988520 8.072392 46 H 4.904319 7.432805 10.098188 3.922715 6.118463 47 H 6.775133 10.868886 14.499787 8.468403 9.800080 48 H 7.116333 9.899393 12.364262 6.201371 8.286213 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049324 2.253827 0.000000 9 N 7.614702 10.958463 13.049627 0.000000 10 C 3.212568 2.969935 4.411958 10.373982 0.000000 11 C 2.488154 4.469119 5.834388 10.046550 1.555593 12 C 3.590222 2.427639 3.601582 10.458256 1.547724 13 C 4.647537 3.294177 4.151070 11.797244 1.531818 14 C 2.992284 5.402928 6.896078 10.062405 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514494 4.082362 4.242822 12.910883 2.561648 17 C 5.450077 3.619742 4.526180 12.159804 2.551252 18 C 1.380626 6.098154 7.852317 6.862654 4.404753 19 C 6.839941 4.972632 4.702318 14.200875 3.854669 20 C 6.787327 4.588562 4.960701 13.510220 3.842386 21 C 6.100816 2.198877 1.322750 12.516191 3.526180 22 C 2.315741 6.492977 7.947640 7.762000 4.759991 23 C 7.360904 5.158277 5.022420 14.445674 4.320819 24 C 2.460518 6.874336 8.790680 5.387768 5.526451 25 C 6.532131 1.322009 1.355502 12.110873 4.072690 26 C 3.739743 8.072480 9.901597 4.831520 6.815088 27 C 2.841774 6.697747 8.795171 4.832428 5.588217 28 C 4.877894 8.964649 10.882450 3.509046 7.920816 29 C 4.226067 7.744920 9.882922 3.508934 6.889191 30 C 5.070861 8.817258 10.873042 2.595999 7.951749 31 C 6.474840 9.976686 12.058217 1.158023 9.281886 32 H 3.328664 4.933887 5.913581 10.941130 2.140853 33 H 3.033955 2.720942 4.204935 9.487126 2.159551 34 H 3.995575 3.302476 3.914498 11.065449 2.200596 35 H 2.751193 5.336751 7.093574 9.271103 2.809733 36 H 4.032197 5.491674 6.787325 11.024440 2.768890 37 H 3.215343 6.409063 7.848832 10.085298 3.494321 38 H 3.797861 2.055208 4.152952 9.740340 1.936726 39 H 5.212499 3.577061 4.908174 11.445800 2.724766 40 H 7.582954 5.776264 5.184049 15.051449 4.715226 41 H 7.523453 5.203279 5.605539 13.909301 4.717900 42 H 6.400243 3.226300 2.155050 13.071941 3.916521 43 H 3.358605 7.323501 8.675110 7.725186 5.770456 44 H 7.265478 2.101903 2.150913 12.360140 4.910855 45 H 4.092399 8.463826 10.135007 5.635983 7.100204 46 H 2.469261 5.932240 8.091682 5.651793 4.804755 47 H 5.842724 9.921743 11.777381 3.488639 8.902050 48 H 4.861376 7.893090 10.094061 3.487858 7.223542 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060327 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842070 4.493779 17 C 3.548181 3.661084 1.395485 3.583109 4.888552 18 C 3.670899 4.423699 5.880132 4.269739 2.216339 19 C 4.441380 4.372716 2.449588 4.855462 5.829072 20 C 4.722695 4.816541 2.436769 4.643049 6.144650 21 C 4.797883 2.528004 3.431149 6.003089 5.393370 22 C 3.914127 4.505156 6.161812 4.777071 2.434757 23 C 5.056731 5.074417 2.789001 5.162713 6.512455 24 C 4.939840 5.570897 7.019272 5.312003 3.585225 25 C 5.598231 3.473735 4.010461 6.515854 6.179951 26 C 6.159176 6.716595 8.316774 6.568970 4.720260 27 C 5.224666 5.822241 7.024053 5.364041 4.127367 28 C 7.354168 7.855853 9.421994 7.643063 5.971360 29 C 6.588016 7.103837 8.298222 6.630994 5.513018 30 C 7.537122 8.023634 9.412986 7.668820 6.301246 31 C 8.921036 9.361521 10.721545 8.980805 7.721405 32 H 1.095026 2.807069 2.642968 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189105 2.641991 34 H 2.721568 1.089888 2.897711 4.203726 3.032332 35 H 2.160379 4.171547 3.510870 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227403 2.449601 2.686443 3.765763 3.750081 39 H 3.734349 3.917318 2.133454 3.576356 4.908109 40 H 5.159648 5.044413 3.426063 5.647460 6.479546 41 H 5.603599 5.735986 3.423553 5.339167 6.998870 42 H 4.941872 2.860904 3.751947 6.230068 5.527927 43 H 4.948928 5.362884 7.158449 5.825838 3.494337 44 H 6.457744 4.456822 4.797715 7.243017 7.037707 45 H 6.334185 6.887178 8.583436 6.863121 4.839228 46 H 4.579989 5.212789 6.172633 4.622234 3.727303 47 H 8.291490 8.764139 10.409934 8.611914 6.866476 48 H 7.059683 7.540761 8.549410 6.971550 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767487 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401580 4.185876 6.868528 4.128871 4.805682 22 C 6.651428 7.246888 1.368359 8.006979 8.521082 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910270 7.745734 1.475051 9.257621 9.116913 25 C 4.533771 4.154343 7.383660 5.130474 4.786736 26 C 9.125239 9.106562 2.508086 10.486774 10.473624 27 C 8.098387 7.515912 2.484280 9.394698 8.888342 28 C 10.321112 10.100864 3.778926 11.674092 11.479333 29 C 9.421825 8.687399 3.763702 10.699802 10.047164 30 C 10.453329 9.913214 4.266680 11.770256 11.286011 31 C 11.807311 11.138913 5.704639 13.108806 12.500365 32 H 2.765818 3.845695 4.315069 3.985493 4.810488 33 H 4.123062 4.471047 3.658274 5.449168 5.722676 34 H 2.942119 4.210395 4.678875 4.230089 5.210259 35 H 4.552808 3.775088 4.070737 5.569212 4.934505 36 H 3.383032 2.957975 5.335180 4.158122 3.802927 37 H 4.575415 4.589122 4.290358 5.533030 5.540164 38 H 3.962984 2.852510 4.917310 5.013084 4.166519 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655860 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334833 4.694003 7.093385 3.997006 5.205264 43 H 7.566885 8.281935 2.213608 8.913898 9.544527 44 H 5.408042 4.673712 8.124526 5.877130 5.189393 45 H 9.248787 9.498287 2.735457 10.613619 10.840178 46 H 7.329491 6.550647 2.673134 8.580921 7.912124 47 H 11.257255 11.134348 4.655281 12.619152 12.511487 48 H 9.760962 8.771227 4.633784 10.983294 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756790 8.825573 0.000000 24 C 7.932667 2.536755 9.768171 0.000000 25 C 2.091380 7.701581 5.218112 8.161555 0.000000 26 C 9.016673 3.022850 11.071966 1.401331 9.327142 27 C 8.097765 3.766679 9.713784 1.400830 7.978455 28 C 10.092640 4.404630 12.174688 2.421930 10.200879 29 C 9.278317 4.948053 10.948606 2.421956 8.979548 30 C 10.209978 5.203198 12.118232 2.791769 10.042150 31 C 11.472157 6.616984 13.395276 4.229745 11.160880 32 H 4.769912 4.230657 4.837882 5.697189 5.924884 33 H 3.245936 3.816540 6.102168 4.690366 3.888579 34 H 2.642890 4.443044 5.188467 5.969784 4.134628 35 H 6.321158 4.869411 5.695641 4.862482 6.510624 36 H 5.984886 5.798556 4.303492 6.374876 6.461488 37 H 6.875296 4.678242 5.931023 5.331017 7.535737 38 H 3.771042 5.621905 5.057837 5.622010 3.251374 39 H 4.681276 7.217046 3.372359 7.354215 4.239332 40 H 4.580732 8.523528 2.163012 9.986189 5.828806 41 H 5.642706 9.388619 2.141469 9.781372 5.301371 42 H 1.081183 6.860302 4.882261 8.271668 3.152296 43 H 7.556094 1.079913 9.796088 2.941720 8.487500 44 H 3.135697 8.551161 5.751587 8.773864 1.080495 45 H 9.161704 2.727303 11.317065 2.161939 9.694116 46 H 7.452150 4.030747 8.802835 2.146602 7.216467 47 H 10.967299 5.068588 13.169404 3.406316 11.137835 48 H 9.607242 5.890282 11.100385 3.406658 9.083357 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805644 6.152137 8.075716 7.531143 8.391602 33 H 5.790993 4.968548 6.890032 6.212739 7.070292 34 H 7.000879 6.436901 8.233029 7.758076 8.565602 35 H 6.182786 4.661263 7.123081 5.844541 6.977059 36 H 7.650673 6.348490 8.708105 7.583896 8.677949 37 H 6.461631 5.534630 7.555177 6.775320 7.690767 38 H 6.961051 5.265420 7.823494 6.355157 7.558991 39 H 8.745028 6.945281 9.631400 8.024836 9.310715 40 H 11.157123 10.229995 12.392812 11.561933 12.577261 41 H 11.162605 9.422452 12.094643 10.502261 11.793789 42 H 9.285904 8.598211 10.441535 9.833489 10.689242 43 H 2.916431 4.304152 4.247115 5.302383 5.277114 44 H 9.946144 8.446763 10.719043 9.338859 10.440360 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395827 3.329841 0.000000 34 H 9.944237 2.562700 1.782589 0.000000 35 H 8.225645 3.061660 4.268078 4.699100 0.000000 36 H 9.962451 2.502749 4.747444 4.522409 1.777525 37 H 9.003370 2.488264 4.908822 4.831631 1.774765 38 H 8.739343 4.038688 2.567067 3.506803 3.449902 39 H 10.467698 4.299871 4.513670 4.670840 3.444431 40 H 13.942303 4.520556 6.127526 4.696458 6.455534 41 H 12.944046 5.784578 6.577341 6.217748 5.485590 42 H 11.998144 4.678501 3.636794 2.534850 6.707000 43 H 6.619226 5.166829 4.631544 5.204887 5.932004 44 H 11.470941 6.865011 4.778154 5.186414 7.124647 45 H 4.587410 6.826090 5.996156 7.005287 6.638260 46 H 4.600929 5.591825 4.464479 5.936753 3.820801 47 H 2.674192 8.951258 7.785069 9.073335 8.137833 48 H 2.673170 8.067465 6.698113 8.297843 6.072963 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962859 4.800760 0.000000 39 H 3.093387 4.631361 2.391058 0.000000 40 H 4.977869 6.202298 5.988738 4.955757 0.000000 41 H 4.459623 6.229432 4.725964 2.502005 4.297544 42 H 6.205815 6.991659 4.582244 5.346689 4.211630 43 H 6.842896 5.655458 6.600191 8.272004 9.364272 44 H 7.148120 8.296826 3.768507 4.600385 6.604086 45 H 7.950591 6.661337 7.481487 9.248906 11.196145 46 H 5.532113 4.945105 4.343770 5.923239 9.467852 47 H 9.688498 8.460756 8.857911 10.691068 13.300757 48 H 7.839224 7.199018 6.447374 8.003396 11.901985 41 42 43 44 45 41 H 0.000000 42 H 6.128411 0.000000 43 H 10.430952 7.511395 0.000000 44 H 5.504406 4.168696 9.340386 0.000000 45 H 11.600737 9.309140 2.267581 10.392420 0.000000 46 H 8.400483 8.019953 4.773716 7.653194 4.295278 47 H 13.147817 11.269408 4.703296 11.666478 2.461429 48 H 10.446675 10.252968 6.322231 9.328123 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550307913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2420 926. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000679 -0.000003117 -0.000001918 2 9 0.000000487 -0.000002429 -0.000000156 3 9 -0.000000215 0.000001284 0.000000538 4 8 -0.000000314 0.000001398 0.000000677 5 7 0.000000135 -0.000001134 0.000002980 6 7 0.000000266 -0.000000127 -0.000001509 7 7 -0.000000203 0.000000428 0.000003933 8 7 -0.000000015 -0.000001163 0.000005265 9 7 -0.000000438 0.000002768 -0.000000967 10 6 0.000000045 0.000000015 0.000000232 11 6 0.000000170 -0.000000465 -0.000001583 12 6 0.000000172 -0.000001445 0.000001462 13 6 0.000000024 0.000000401 0.000000293 14 6 -0.000000022 0.000001037 -0.000002769 15 6 0.000000279 -0.000001131 -0.000001630 16 6 0.000000022 -0.000000914 0.000000183 17 6 -0.000000487 0.000001929 0.000000488 18 6 0.000000305 -0.000001097 -0.000001742 19 6 0.000000087 -0.000000611 0.000000116 20 6 -0.000000512 0.000002247 0.000000757 21 6 -0.000000076 -0.000002062 0.000003906 22 6 0.000000686 -0.000002800 -0.000001960 23 6 -0.000000189 0.000000989 0.000000374 24 6 0.000000127 -0.000000293 -0.000001520 25 6 -0.000000385 -0.000000099 0.000005135 26 6 0.000000205 -0.000001137 -0.000001919 27 6 -0.000000239 0.000001249 -0.000000852 28 6 0.000000189 -0.000000371 -0.000001609 29 6 -0.000000468 0.000002113 -0.000000926 30 6 -0.000000184 0.000001280 -0.000001214 31 6 -0.000000207 0.000002111 -0.000001135 32 1 0.000000371 -0.000001434 -0.000001953 33 1 0.000000183 -0.000001429 0.000001573 34 1 0.000000426 -0.000002604 0.000001032 35 1 -0.000000226 0.000002013 -0.000002403 36 1 -0.000000117 0.000001482 -0.000002719 37 1 0.000000125 0.000000674 -0.000004021 38 1 -0.000000405 0.000001554 0.000001874 39 1 -0.000000586 0.000002900 0.000000787 40 1 0.000000312 -0.000001600 -0.000000033 41 1 -0.000000701 0.000003481 0.000000933 42 1 0.000000378 -0.000003163 0.000003422 43 1 0.000000821 -0.000003743 -0.000002008 44 1 -0.000000565 0.000001026 0.000006177 45 1 0.000000609 -0.000002354 -0.000002367 46 1 -0.000000304 0.000001940 -0.000000699 47 1 0.000000346 -0.000000964 -0.000002067 48 1 -0.000000592 0.000003367 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001692 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 0.000000041 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= -5.68D-11 DEPred=-3.20D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.42150485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 0.00000 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0.00000 0.00000 3.13405 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.619892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551650 2.612933 2 9 0 -3.555105 -0.922841 1.741011 3 9 0 -6.939248 -0.986330 -1.489716 4 8 0 -0.783658 0.305924 -1.222763 5 7 0 -2.202676 2.004548 0.783927 6 7 0 1.568936 -1.037414 0.238781 7 7 0 -1.993807 2.742354 -0.325990 8 7 0 -3.828384 3.466504 0.764732 9 7 0 8.696027 0.782018 -1.730463 10 6 0 -1.506524 -0.179897 -0.117315 11 6 0 -0.867709 -1.538428 0.290336 12 6 0 -1.386805 0.833838 1.046068 13 6 0 -2.976337 -0.397627 -0.489752 14 6 0 -0.783178 -2.491302 -0.904693 15 6 0 0.498407 -1.350264 0.899347 16 6 0 -3.934559 -0.763553 0.453676 17 6 0 -3.420668 -0.238436 -1.802995 18 6 0 2.668661 -0.933047 1.066936 19 6 0 -5.270120 -0.967447 0.153946 20 6 0 -4.752572 -0.434062 -2.157537 21 6 0 -3.305283 2.438783 1.412669 22 6 0 2.415554 -1.174325 2.389861 23 6 0 -5.652253 -0.795288 -1.167886 24 6 0 3.973400 -0.574191 0.479865 25 6 0 -2.992475 3.607960 -0.292923 26 6 0 5.157640 -0.666561 1.223353 27 6 0 4.033542 -0.131508 -0.847817 28 6 0 6.374785 -0.316607 0.660827 29 6 0 5.246277 0.219451 -1.421657 30 6 0 6.420278 0.128606 -0.665928 31 6 0 7.680879 0.490538 -1.255561 32 1 0 -1.519936 -1.970052 1.056746 33 1 0 -0.342313 1.143732 1.130194 34 1 0 -1.717427 0.407322 1.992974 35 1 0 -0.124238 -2.073156 -1.666333 36 1 0 -1.773016 -2.650691 -1.338340 37 1 0 -0.383643 -3.455774 -0.584267 38 1 0 -1.025745 1.241073 -1.342307 39 1 0 -2.695431 0.037687 -2.559346 40 1 0 -5.980279 -1.247185 0.921805 41 1 0 -5.094457 -0.311494 -3.178035 42 1 0 -3.673216 1.985790 2.322823 43 1 0 3.094755 -1.143902 3.228891 44 1 0 -3.114157 4.364740 -1.054466 45 1 0 5.135014 -1.025640 2.246452 46 1 0 3.116533 -0.064337 -1.421115 47 1 0 7.289126 -0.391272 1.238481 48 1 0 5.289867 0.564229 -2.448656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444223 0.000000 3 F 8.739892 4.679108 0.000000 4 O 4.531800 4.239662 6.295432 0.000000 5 N 4.975171 3.363730 6.045652 2.987598 0.000000 6 N 2.561259 5.340938 8.682137 3.078208 4.876041 7 N 5.885869 4.488184 6.301961 2.864412 1.349036 8 N 7.044484 4.504902 5.881134 4.817650 2.186460 9 N 9.345427 12.847098 15.736799 9.505201 11.251598 10 C 3.802649 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115366 6.351140 2.387083 3.818173 12 C 3.569611 2.875829 6.369680 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953381 4.140459 6.364306 2.815251 5.007902 15 C 1.744671 4.161977 7.820408 2.981610 4.308588 16 C 5.224513 1.351514 3.585325 3.725910 3.281900 17 C 6.219247 3.611989 3.610803 2.754417 3.634095 18 C 2.535090 6.260171 9.942395 4.323919 5.695567 19 C 6.535732 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144112 4.593583 21 C 5.819577 3.386847 5.775892 4.225303 1.341499 22 C 1.715362 6.011075 10.129105 5.047489 5.832007 23 C 7.479774 3.588312 1.340308 4.991883 4.852653 24 C 3.981172 7.641364 11.096621 5.128660 6.699722 25 C 7.008938 4.998160 6.173883 4.080064 2.086701 26 C 4.698798 8.731871 12.401520 6.498325 7.842332 27 C 4.972765 8.057034 11.024739 4.851530 6.790857 28 C 6.074041 10.006850 13.503216 7.428241 8.886830 29 C 6.290235 9.421870 12.245226 6.033834 7.971077 30 C 6.756132 10.315385 13.431256 7.227600 8.942962 31 C 8.189867 11.714283 14.696397 8.466614 10.204725 32 H 2.789599 2.388888 6.068041 3.304289 4.042030 33 H 3.266864 3.868573 7.410846 2.536359 2.078907 34 H 3.216428 2.282516 6.429526 3.350099 2.061162 35 H 4.400105 4.970319 6.903386 2.508308 5.191469 36 H 4.818936 3.955213 5.429822 3.119897 5.134187 37 H 3.892193 4.677697 7.063565 3.836412 5.915738 38 H 5.159643 4.537294 6.320804 0.973346 2.547338 39 H 6.418623 4.489401 4.494741 2.348038 3.910093 40 H 6.953089 2.580265 2.608275 5.832340 4.986288 41 H 8.325533 5.190410 2.590189 4.773602 5.424351 42 H 5.676770 2.968600 5.834030 4.872646 2.128624 43 H 2.451551 6.817866 11.089242 6.079581 6.629733 44 H 7.964950 5.997302 6.592019 4.683325 3.127457 45 H 4.424564 8.705413 12.639157 6.988505 8.072343 46 H 4.904322 7.432821 10.098193 3.922745 6.118536 47 H 6.775132 10.868875 14.499785 8.468391 9.800045 48 H 7.116336 9.899406 12.364265 6.201391 8.286273 6 7 8 9 10 6 N 0.000000 7 N 5.224821 0.000000 8 N 7.049323 2.253827 0.000000 9 N 7.614702 10.958468 13.049648 0.000000 10 C 3.212568 2.969939 4.411947 10.373985 0.000000 11 C 2.488154 4.469121 5.834379 10.046549 1.555593 12 C 3.590223 2.427638 3.601581 10.458265 1.547724 13 C 4.647537 3.294186 4.151050 11.797246 1.531818 14 C 2.992284 5.402932 6.896064 10.062398 2.546721 15 C 1.296247 4.945917 6.476147 8.869245 2.534385 16 C 5.514493 4.082374 4.242807 12.910885 2.561648 17 C 5.450078 3.619748 4.526150 12.159806 2.551252 18 C 1.380626 6.098149 7.852322 6.862655 4.404754 19 C 6.839940 4.972644 4.702296 14.200877 3.854669 20 C 6.787329 4.588569 4.960665 13.510221 3.842387 21 C 6.100817 2.198877 1.322750 12.516213 3.526169 22 C 2.315740 6.492972 7.947647 7.762003 4.759991 23 C 7.360904 5.158287 5.022388 14.445675 4.320819 24 C 2.460518 6.874332 8.790688 5.387769 5.526451 25 C 6.532127 1.322008 1.355502 12.110886 4.072684 26 C 3.739748 8.072445 9.901575 4.831521 6.815080 27 C 2.841768 6.697785 8.795219 4.832428 5.588229 28 C 4.877897 8.964619 10.882434 3.509046 7.920810 29 C 4.226062 7.744956 9.882970 3.508934 6.889202 30 C 5.070860 8.817260 10.873059 2.596000 7.951751 31 C 6.474839 9.976690 12.058237 1.158023 9.281889 32 H 3.328664 4.933891 5.913572 10.941130 2.140853 33 H 3.033957 2.720937 4.204940 9.487138 2.159551 34 H 3.995577 3.302476 3.914500 11.065459 2.200596 35 H 2.751192 5.336754 7.093560 9.271095 2.809733 36 H 4.032197 5.491679 6.787306 11.024432 2.768888 37 H 3.215343 6.409065 7.848819 10.085289 3.494320 38 H 3.797857 2.055210 4.152943 9.740341 1.936727 39 H 5.212502 3.577063 4.908142 11.445802 2.724767 40 H 7.582953 5.776276 5.184032 15.051450 4.715226 41 H 7.523456 5.203285 5.605499 13.909302 4.717900 42 H 6.400247 3.226300 2.155050 13.071969 3.916507 43 H 3.358605 7.323498 8.675123 7.725193 5.770457 44 H 7.265474 2.101903 2.150913 12.360150 4.910851 45 H 4.092407 8.463766 10.134957 5.635982 7.100191 46 H 2.469249 5.932317 8.091763 5.651793 4.804779 47 H 5.842728 9.921695 11.777346 3.488640 8.902040 48 H 4.861369 7.893152 10.094135 3.487858 7.223560 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060326 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167440 3.064904 1.393609 3.842068 4.493778 17 C 3.548184 3.661082 1.395485 3.583113 4.888554 18 C 3.670900 4.423700 5.880132 4.269739 2.216339 19 C 4.441379 4.372716 2.449588 4.855461 5.829071 20 C 4.722697 4.816539 2.436770 4.643053 6.144652 21 C 4.797875 2.528004 3.431127 6.003076 5.393369 22 C 3.914127 4.505156 6.161812 4.777070 2.434756 23 C 5.056731 5.074415 2.789001 5.162715 6.512455 24 C 4.939840 5.570901 7.019273 5.312001 3.585225 25 C 5.598226 3.473734 4.010453 6.515846 6.179948 26 C 6.159180 6.716576 8.316769 6.568986 4.720263 27 C 5.224660 5.822272 7.024061 5.364014 4.127363 28 C 7.354171 7.855840 9.421990 7.643075 5.971362 29 C 6.588010 7.103866 8.298230 6.630970 5.513015 30 C 7.537121 8.023642 9.412988 7.668814 6.301246 31 C 8.921035 9.361530 10.721547 8.980798 7.721405 32 H 1.095026 2.807069 2.642968 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189105 2.641991 34 H 2.721569 1.089888 2.897710 4.203726 3.032333 35 H 2.160379 4.171547 3.510870 1.090479 2.737330 36 H 2.170091 4.239870 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227402 2.449600 2.686447 3.765763 3.750078 39 H 3.734353 3.917316 2.133454 3.576363 4.908112 40 H 5.159646 5.044413 3.426063 5.647458 6.479545 41 H 5.603602 5.735984 3.423553 5.339173 6.998872 42 H 4.941860 2.860904 3.751918 6.230050 5.527927 43 H 4.948927 5.362887 7.158449 5.825837 3.494336 44 H 6.457740 4.456821 4.797711 7.243010 7.037703 45 H 6.334195 6.887141 8.583428 6.863154 4.839235 46 H 4.579977 5.212846 6.172648 4.622185 3.727296 47 H 8.291496 8.764114 10.409926 8.611934 6.866480 48 H 7.059674 7.540805 8.549422 6.971512 6.150813 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633802 6.767489 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401560 4.185846 6.868535 4.128846 4.805649 22 C 6.651427 7.246890 1.368359 8.006978 8.521083 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910270 7.745736 1.475051 9.257621 9.116915 25 C 4.533769 4.154327 7.383659 5.130469 4.786719 26 C 9.125234 9.106560 2.508087 10.486770 10.473623 27 C 8.098395 7.515919 2.484280 9.394703 8.888347 28 C 10.321107 10.100863 3.778926 11.674089 11.479332 29 C 9.421832 8.687405 3.763702 10.699806 10.047168 30 C 10.453330 9.913216 4.266680 11.770257 11.286013 31 C 11.807313 11.138915 5.704640 13.108807 12.500366 32 H 2.765816 3.845698 4.315069 3.985492 4.810490 33 H 4.123063 4.471046 3.658275 5.449167 5.722674 34 H 2.942119 4.210393 4.678878 4.230088 5.210257 35 H 4.552806 3.775092 4.070736 5.569211 4.934510 36 H 3.383028 2.957979 5.335180 4.158121 3.802931 37 H 4.575411 4.589126 4.290359 5.533027 5.540168 38 H 3.962989 2.852514 4.917305 5.013089 4.166524 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655860 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334801 4.693968 7.093396 3.996966 5.205220 43 H 7.566885 8.281937 2.213609 8.913897 9.544529 44 H 5.408044 4.673700 8.124523 5.877130 5.189381 45 H 9.248778 9.498284 2.735458 10.613613 10.840178 46 H 7.329505 6.550659 2.673134 8.580931 7.912132 47 H 11.257247 11.134344 4.655282 12.619146 12.511485 48 H 9.760972 8.771235 4.633784 10.983302 10.096135 21 22 23 24 25 21 C 0.000000 22 C 6.836478 0.000000 23 C 4.756758 8.825574 0.000000 24 C 7.932678 2.536756 9.768172 0.000000 25 C 2.091380 7.701582 5.218101 8.161557 0.000000 26 C 9.016655 3.022847 11.071964 1.401331 9.327111 27 C 8.097811 3.766684 9.713788 1.400830 7.978499 28 C 10.092629 4.404629 12.174686 2.421930 10.200855 29 C 9.278363 4.948058 10.948610 2.421956 8.979592 30 C 10.209996 5.203200 12.118232 2.791770 10.042159 31 C 11.472178 6.616987 13.395277 4.229746 11.160891 32 H 4.769902 4.230657 4.837882 5.697189 5.924880 33 H 3.245942 3.816541 6.102167 4.690370 3.888578 34 H 2.642891 4.443046 5.188465 5.969789 4.134629 35 H 6.321147 4.869410 5.695643 4.862479 6.510616 36 H 5.984868 5.798556 4.303494 6.374874 6.461478 37 H 6.875284 4.678242 5.931025 5.331015 7.535730 38 H 3.771034 5.621901 5.057842 5.622006 3.251367 39 H 4.681249 7.217048 3.372359 7.354217 4.239312 40 H 4.580711 8.523527 2.163012 9.986189 5.828806 41 H 5.642670 9.388621 2.141469 9.781374 5.301350 42 H 1.081183 6.860317 4.882216 8.271683 3.152297 43 H 7.556109 1.079913 9.796088 2.941722 8.487505 44 H 3.135697 8.551159 5.751581 8.773863 1.080495 45 H 9.161661 2.727295 11.317063 2.161939 9.694058 46 H 7.452226 4.030754 8.802842 2.146602 7.216548 47 H 10.967272 5.068585 13.169401 3.406317 11.137790 48 H 9.607310 5.890288 11.100390 3.406659 9.083429 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722401 2.455587 2.455273 1.437976 32 H 6.805649 6.152131 8.075720 7.531138 8.391601 33 H 5.790969 4.968589 6.890015 6.212775 7.070302 34 H 7.000863 6.436930 8.233018 7.758103 8.565610 35 H 6.182801 4.661233 7.123092 5.844514 6.977052 36 H 7.650688 6.348465 8.708116 7.583873 8.677943 37 H 6.461657 5.534593 7.555196 6.775286 7.690760 38 H 6.961030 5.265443 7.823475 6.355176 7.558990 39 H 8.745027 6.945289 9.631400 8.024842 9.310717 40 H 11.157119 10.230000 12.392809 11.561937 12.577262 41 H 11.162606 9.422456 12.094643 10.502263 11.793790 42 H 9.285894 8.598257 10.441532 9.833537 10.689265 43 H 2.916424 4.304162 4.247113 5.302393 5.277120 44 H 9.946108 8.446807 10.719014 9.338902 10.440366 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395839 3.329841 0.000000 34 H 9.944247 2.562700 1.782590 0.000000 35 H 8.225637 3.061660 4.268078 4.699101 0.000000 36 H 9.962444 2.502749 4.747444 4.522409 1.777525 37 H 9.003362 2.488263 4.908823 4.831631 1.774765 38 H 8.739344 4.038688 2.567064 3.506802 3.449902 39 H 10.467700 4.299874 4.513669 4.670839 3.444439 40 H 13.942304 4.520554 6.127526 4.696457 6.455533 41 H 12.944048 5.784581 6.577339 6.217745 5.485597 42 H 11.998171 4.678488 3.636804 2.534852 6.706985 43 H 6.619232 5.166828 4.631548 5.204890 5.932002 44 H 11.470949 6.865008 4.778153 5.186414 7.124640 45 H 4.587409 6.826102 5.996109 7.005253 6.638291 46 H 4.600929 5.591814 4.464552 5.936803 3.820743 47 H 2.674193 8.951265 7.785038 9.073312 8.137853 48 H 2.673171 8.067456 6.698168 8.297883 6.072921 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962860 4.800760 0.000000 39 H 3.093393 4.631368 2.391061 0.000000 40 H 4.977866 6.202294 5.988743 4.955757 0.000000 41 H 4.459629 6.229438 4.725968 2.502005 4.297544 42 H 6.205790 6.991644 4.582236 5.346657 4.211593 43 H 6.842895 5.655456 6.600188 8.272007 9.364271 44 H 7.148113 8.296820 3.768502 4.600368 6.604090 45 H 7.950623 6.661388 7.481453 9.248904 11.196139 46 H 5.532067 4.945036 4.343820 5.923251 9.467861 47 H 9.688519 8.460790 8.857883 10.691065 13.300751 48 H 7.839186 7.198964 6.447410 8.003405 11.901993 41 42 43 44 45 41 H 0.000000 42 H 6.128366 0.000000 43 H 10.430954 7.511416 0.000000 44 H 5.504389 4.168697 9.340389 0.000000 45 H 11.600739 9.309107 2.267560 10.392356 0.000000 46 H 8.400489 8.020024 4.773729 7.653277 4.295278 47 H 13.147817 11.269391 4.703289 11.666428 2.461428 48 H 10.446678 10.253035 6.322244 9.328197 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894071 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554929722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3096 1652. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1344 232. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000772 -0.000003426 -0.000002021 2 9 0.000000374 -0.000002420 -0.000000210 3 9 -0.000000294 0.000001270 0.000000498 4 8 -0.000000412 0.000001442 0.000000706 5 7 -0.000000036 -0.000001242 0.000003082 6 7 0.000000169 -0.000000453 -0.000001584 7 7 -0.000000577 -0.000000338 0.000003692 8 7 -0.000000491 -0.000001641 0.000004805 9 7 -0.000000405 0.000002750 -0.000000988 10 6 0.000000004 -0.000000024 0.000000309 11 6 0.000000128 -0.000000463 -0.000001556 12 6 0.000000160 -0.000001273 0.000001423 13 6 -0.000000198 0.000000380 0.000000228 14 6 -0.000000016 0.000000964 -0.000002798 15 6 0.000000246 -0.000000850 -0.000001610 16 6 0.000000270 -0.000000847 0.000000025 17 6 -0.000000341 0.000001947 0.000000751 18 6 0.000000234 -0.000001256 -0.000001641 19 6 0.000000167 -0.000000615 0.000000217 20 6 -0.000000410 0.000002272 0.000000653 21 6 0.000000615 -0.000001758 0.000004023 22 6 0.000000627 -0.000002502 -0.000001770 23 6 -0.000000279 0.000000965 0.000000440 24 6 0.000000168 -0.000000317 -0.000001532 25 6 -0.000000046 0.000000844 0.000005771 26 6 0.000000466 -0.000001150 -0.000001890 27 6 -0.000000178 0.000001407 -0.000001079 28 6 0.000000199 -0.000000333 -0.000001879 29 6 -0.000000227 0.000002117 -0.000000733 30 6 -0.000000102 0.000001277 -0.000001253 31 6 -0.000000580 0.000002064 -0.000000955 32 1 0.000000488 -0.000001421 -0.000002002 33 1 0.000000139 -0.000001414 0.000001604 34 1 0.000000441 -0.000002588 0.000000952 35 1 -0.000000228 0.000002017 -0.000002390 36 1 -0.000000086 0.000001483 -0.000002701 37 1 0.000000132 0.000000666 -0.000004032 38 1 -0.000000415 0.000001537 0.000001861 39 1 -0.000000565 0.000002903 0.000000786 40 1 0.000000299 -0.000001607 -0.000000023 41 1 -0.000000743 0.000003472 0.000000889 42 1 0.000000391 -0.000003108 0.000003345 43 1 0.000000839 -0.000003680 -0.000002025 44 1 -0.000000590 0.000001010 0.000006129 45 1 0.000000582 -0.000002415 -0.000002348 46 1 -0.000000352 0.000001972 -0.000000676 47 1 0.000000287 -0.000001006 -0.000002096 48 1 -0.000000626 0.000003391 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006129 RMS 0.000001698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000072 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= 6.00D-11 DEPred=-1.62D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12430 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.16978436D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30579 0.69421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 -0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.155411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551643 2.612938 2 9 0 -3.555109 -0.922829 1.741014 3 9 0 -6.939247 -0.986338 -1.489718 4 8 0 -0.783658 0.305917 -1.222765 5 7 0 -2.202676 2.004550 0.783918 6 7 0 1.568936 -1.037418 0.238783 7 7 0 -1.993813 2.742347 -0.326006 8 7 0 -3.828377 3.466513 0.764727 9 7 0 8.696024 0.782025 -1.730461 10 6 0 -1.506524 -0.179899 -0.117315 11 6 0 -0.867710 -1.538429 0.290342 12 6 0 -1.386805 0.833840 1.046063 13 6 0 -2.976337 -0.397630 -0.489752 14 6 0 -0.783180 -2.491308 -0.904683 15 6 0 0.498406 -1.350263 0.899352 16 6 0 -3.934561 -0.763549 0.453677 17 6 0 -3.420665 -0.238448 -1.802997 18 6 0 2.668660 -0.933047 1.066938 19 6 0 -5.270121 -0.967445 0.153947 20 6 0 -4.752570 -0.434076 -2.157540 21 6 0 -3.305275 2.438795 1.412668 22 6 0 2.415554 -1.174316 2.389864 23 6 0 -5.652253 -0.795295 -1.167888 24 6 0 3.973400 -0.574191 0.479866 25 6 0 -2.992475 3.607961 -0.292934 26 6 0 5.157645 -0.666604 1.223339 27 6 0 4.033535 -0.131464 -0.847802 28 6 0 6.374790 -0.316647 0.660814 29 6 0 5.246269 0.219498 -1.421641 30 6 0 6.420276 0.128610 -0.665926 31 6 0 7.680877 0.490544 -1.255559 32 1 0 -1.519936 -1.970049 1.056753 33 1 0 -0.342313 1.143735 1.130188 34 1 0 -1.717426 0.407329 1.992971 35 1 0 -0.124240 -2.073165 -1.666326 36 1 0 -1.773017 -2.650701 -1.338328 37 1 0 -0.383643 -3.455779 -0.584253 38 1 0 -1.025748 1.241065 -1.342315 39 1 0 -2.695427 0.037668 -2.559348 40 1 0 -5.980282 -1.247177 0.921806 41 1 0 -5.094453 -0.311515 -3.178039 42 1 0 -3.673203 1.985809 2.322827 43 1 0 3.094755 -1.143883 3.228894 44 1 0 -3.114159 4.364735 -1.054481 45 1 0 5.135023 -1.025721 2.246426 46 1 0 3.116521 -0.064261 -1.421088 47 1 0 7.289135 -0.391346 1.238456 48 1 0 5.289855 0.564310 -2.448629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531800 4.239663 6.295431 0.000000 5 N 4.975172 3.363726 6.045654 2.987598 0.000000 6 N 2.561260 5.340942 8.682136 3.078208 4.876043 7 N 5.885872 4.488176 6.301954 2.864410 1.349036 8 N 7.044484 4.504901 5.881149 4.817656 2.186460 9 N 9.345426 12.847098 15.736796 9.505199 11.251592 10 C 3.802650 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351140 2.387083 3.818173 12 C 3.569613 2.875828 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953381 4.140463 6.364304 2.815252 5.007902 15 C 1.744671 4.161980 7.820408 2.981610 4.308589 16 C 5.224516 1.351514 3.585325 3.725909 3.281898 17 C 6.219247 3.611989 3.610803 2.754417 3.634098 18 C 2.535090 6.260175 9.942394 4.323918 5.695567 19 C 6.535735 2.337101 2.342641 4.862627 4.317272 20 C 7.373150 4.107494 2.352134 4.144111 4.593586 21 C 5.819576 3.386849 5.775909 4.225308 1.341499 22 C 1.715362 6.011079 10.129106 5.047488 5.832006 23 C 7.479776 3.588312 1.340308 4.991882 4.852654 24 C 3.981171 7.641367 11.096620 5.128659 6.699721 25 C 7.008939 4.998155 6.173887 4.080068 2.086701 26 C 4.698798 8.731879 12.401520 6.498331 7.842351 27 C 4.972764 8.057030 11.024735 4.851520 6.790831 28 C 6.074041 10.006857 13.503216 7.428245 8.886846 29 C 6.290233 9.421866 12.245222 6.033825 7.971053 30 C 6.756130 10.315386 13.431254 7.227598 8.942958 31 C 8.189866 11.714284 14.696395 8.466611 10.204719 32 H 2.789599 2.388893 6.068041 3.304289 4.042030 33 H 3.266866 3.868573 7.410847 2.536358 2.078907 34 H 3.216429 2.282516 6.429529 3.350099 2.061162 35 H 4.400105 4.970322 6.903383 2.508308 5.191469 36 H 4.818936 3.955217 5.429820 3.119899 5.134188 37 H 3.892192 4.677702 7.063564 3.836412 5.915738 38 H 5.159645 4.537292 6.320800 0.973346 2.547339 39 H 6.418621 4.489401 4.494741 2.348037 3.910097 40 H 6.953093 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424355 42 H 5.676767 2.968607 5.834055 4.872651 2.128624 43 H 2.451552 6.817870 11.089243 6.079578 6.629729 44 H 7.964952 5.997296 6.592019 4.683328 3.127458 45 H 4.424564 8.705425 12.639158 6.988514 8.072378 46 H 4.904319 7.432811 10.098188 3.922723 6.118487 47 H 6.775133 10.868885 14.499786 8.468398 9.800071 48 H 7.116334 9.899398 12.364261 6.201376 8.286234 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958466 13.049638 0.000000 10 C 3.212569 2.969937 4.411952 10.373983 0.000000 11 C 2.488154 4.469120 5.834384 10.046549 1.555593 12 C 3.590225 2.427638 3.601581 10.458261 1.547724 13 C 4.647537 3.294180 4.151059 11.797244 1.531818 14 C 2.992283 5.402929 6.896071 10.062402 2.546721 15 C 1.296247 4.945919 6.476149 8.869245 2.534385 16 C 5.514495 4.082366 4.242812 12.910884 2.561648 17 C 5.450077 3.619744 4.526165 12.159802 2.551252 18 C 1.380626 6.098153 7.852321 6.862655 4.404753 19 C 6.839941 4.972635 4.702304 14.200875 3.854669 20 C 6.787327 4.588564 4.960683 13.510218 3.842386 21 C 6.100819 2.198877 1.322750 12.516202 3.526175 22 C 2.315741 6.492974 7.947643 7.762001 4.759990 23 C 7.360904 5.158280 5.022403 14.445673 4.320819 24 C 2.460518 6.874335 8.790685 5.387769 5.526451 25 C 6.532131 1.322008 1.355502 12.110879 4.072687 26 C 3.739745 8.072470 9.901594 4.831521 6.815085 27 C 2.841772 6.697760 8.795188 4.832428 5.588220 28 C 4.877895 8.964640 10.882449 3.509046 7.920814 29 C 4.226065 7.744932 9.882940 3.508934 6.889194 30 C 5.070861 8.817260 10.873051 2.596000 7.951749 31 C 6.474840 9.976689 12.058228 1.158023 9.281887 32 H 3.328664 4.933888 5.913576 10.941130 2.140853 33 H 3.033958 2.720940 4.204938 9.487132 2.159551 34 H 3.995578 3.302476 3.914499 11.065455 2.200596 35 H 2.751192 5.336752 7.093566 9.271100 2.809733 36 H 4.032196 5.491676 6.787315 11.024437 2.768889 37 H 3.215341 6.409063 7.848825 10.085293 3.494321 38 H 3.797860 2.055208 4.152947 9.740340 1.936726 39 H 5.212499 3.577061 4.908159 11.445798 2.724767 40 H 7.582955 5.776267 5.184037 15.051450 4.715227 41 H 7.523453 5.203280 5.605519 13.909298 4.717900 42 H 6.400247 3.226300 2.155050 13.071955 3.916514 43 H 3.358605 7.323498 8.675115 7.725188 5.770455 44 H 7.265478 2.101903 2.150913 12.360145 4.910853 45 H 4.092401 8.463808 10.134995 5.635983 7.100200 46 H 2.469257 5.932265 8.091709 5.651793 4.804763 47 H 5.842725 9.921729 11.777375 3.488640 8.902047 48 H 4.861374 7.893111 10.094087 3.487858 7.223548 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842069 4.493779 17 C 3.548182 3.661084 1.395485 3.583110 4.888552 18 C 3.670899 4.423700 5.880132 4.269739 2.216339 19 C 4.441380 4.372716 2.449588 4.855461 5.829073 20 C 4.722696 4.816540 2.436770 4.643050 6.144651 21 C 4.797879 2.528004 3.431138 6.003082 5.393370 22 C 3.914127 4.505155 6.161811 4.777071 2.434757 23 C 5.056731 5.074417 2.789001 5.162714 6.512455 24 C 4.939840 5.570900 7.019272 5.312002 3.585225 25 C 5.598229 3.473735 4.010456 6.515851 6.179950 26 C 6.159177 6.716590 8.316772 6.568974 4.720261 27 C 5.224664 5.822252 7.024055 5.364032 4.127366 28 C 7.354169 7.855851 9.421992 7.643066 5.971360 29 C 6.588014 7.103848 8.298224 6.630985 5.513017 30 C 7.537122 8.023639 9.412986 7.668817 6.301246 31 C 8.921035 9.361526 10.721545 8.980802 7.721405 32 H 1.095026 2.807069 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897711 4.203726 3.032333 35 H 2.160379 4.171547 3.510869 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449601 2.686444 3.765763 3.750079 39 H 3.734350 3.917318 2.133454 3.576357 4.908109 40 H 5.159648 5.044413 3.426063 5.647459 6.479547 41 H 5.603600 5.735985 3.423553 5.339169 6.998870 42 H 4.941866 2.860904 3.751934 6.230059 5.527928 43 H 4.948928 5.362884 7.158449 5.825838 3.494337 44 H 6.457742 4.456822 4.797712 7.243013 7.037705 45 H 6.334188 6.887168 8.583434 6.863130 4.839230 46 H 4.579985 5.212808 6.172637 4.622218 3.727300 47 H 8.291492 8.764133 10.409931 8.611919 6.866477 48 H 7.059679 7.540776 8.549413 6.971537 6.150817 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633803 6.767487 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401569 4.185862 6.868533 4.128858 4.805667 22 C 6.651429 7.246888 1.368359 8.006980 8.521082 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910270 7.745733 1.475051 9.257622 9.116912 25 C 4.533768 4.154335 7.383661 5.130469 4.786727 26 C 9.125238 9.106560 2.508086 10.486773 10.473622 27 C 8.098390 7.515912 2.484279 9.394700 8.888342 28 C 10.321111 10.100862 3.778926 11.674091 11.479331 29 C 9.421827 8.687399 3.763702 10.699803 10.047163 30 C 10.453330 9.913213 4.266680 11.770256 11.286010 31 C 11.807312 11.138912 5.704640 13.108806 12.500363 32 H 2.765819 3.845697 4.315069 3.985494 4.810490 33 H 4.123063 4.471047 3.658276 5.449168 5.722675 34 H 2.942120 4.210395 4.678878 4.230090 5.210259 35 H 4.552806 3.775087 4.070736 5.569210 4.934505 36 H 3.383030 2.957976 5.335179 4.158121 3.802928 37 H 4.575414 4.589123 4.290357 5.533029 5.540165 38 H 3.962985 2.852510 4.917307 5.013085 4.166520 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334817 4.693988 7.093391 3.996987 5.205244 43 H 7.566886 8.281935 2.213608 8.913899 9.544527 44 H 5.408041 4.673705 8.124525 5.877127 5.189385 45 H 9.248785 9.498285 2.735457 10.613618 10.840177 46 H 7.329495 6.550649 2.673134 8.580924 7.912124 47 H 11.257254 11.134345 4.655281 12.619151 12.511486 48 H 9.760965 8.771227 4.633784 10.983295 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756775 8.825574 0.000000 24 C 7.932673 2.536755 9.768171 0.000000 25 C 2.091380 7.701581 5.218105 8.161558 0.000000 26 C 9.016671 3.022849 11.071965 1.401331 9.327135 27 C 8.097782 3.766680 9.713784 1.400830 7.978470 28 C 10.092641 4.404629 12.174687 2.421930 10.200874 29 C 9.278334 4.948054 10.948606 2.421956 8.979563 30 C 10.209988 5.203198 12.118231 2.791769 10.042155 31 C 11.472168 6.616985 13.395275 4.229745 11.160886 32 H 4.769907 4.230657 4.837883 5.697189 5.924882 33 H 3.245939 3.816539 6.102168 4.690369 3.888579 34 H 2.642890 4.443045 5.188467 5.969788 4.134629 35 H 6.321152 4.869411 5.695640 4.862481 6.510620 36 H 5.984877 5.798556 4.303492 6.374875 6.461483 37 H 6.875291 4.678242 5.931024 5.331015 7.535734 38 H 3.771038 5.621902 5.057838 5.622008 3.251371 39 H 4.681264 7.217045 3.372359 7.354213 4.239323 40 H 4.580720 8.523530 2.163012 9.986190 5.828803 41 H 5.642690 9.388619 2.141469 9.781371 5.301361 42 H 1.081183 6.860309 4.882240 8.271677 3.152297 43 H 7.556100 1.079913 9.796088 2.941720 8.487500 44 H 3.135697 8.551159 5.751581 8.773865 1.080495 45 H 9.161694 2.727300 11.317064 2.161939 9.694100 46 H 7.452176 4.030749 8.802835 2.146602 7.216493 47 H 10.967295 5.068587 13.169403 3.406316 11.137823 48 H 9.607266 5.890284 11.100385 3.406659 9.083381 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805645 6.152135 8.075717 7.531141 8.391601 33 H 5.790988 4.968563 6.890029 6.212752 7.070298 34 H 7.000876 6.436912 8.233027 7.758086 8.565606 35 H 6.182790 4.661253 7.123084 5.844531 6.977056 36 H 7.650677 6.348481 8.708107 7.583888 8.677946 37 H 6.461638 5.534617 7.555181 6.775307 7.690763 38 H 6.961044 5.265427 7.823487 6.355162 7.558990 39 H 8.745026 6.945281 9.631398 8.024835 9.310713 40 H 11.157123 10.229997 12.392812 11.561934 12.577262 41 H 11.162604 9.422451 12.094641 10.502258 11.793786 42 H 9.285905 8.598228 10.441539 9.833508 10.689254 43 H 2.916429 4.304154 4.247114 5.302386 5.277116 44 H 9.946134 8.446777 10.719036 9.338873 10.440363 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395833 3.329841 0.000000 34 H 9.944243 2.562700 1.782589 0.000000 35 H 8.225642 3.061660 4.268079 4.699101 0.000000 36 H 9.962448 2.502749 4.747444 4.522410 1.777525 37 H 9.003366 2.488264 4.908823 4.831631 1.774765 38 H 8.739343 4.038688 2.567066 3.506802 3.449902 39 H 10.467695 4.299872 4.513669 4.670840 3.444432 40 H 13.942304 4.520557 6.127527 4.696459 6.455533 41 H 12.944044 5.784580 6.577340 6.217748 5.485590 42 H 11.998157 4.678495 3.636799 2.534851 6.706993 43 H 6.619228 5.166829 4.631544 5.204887 5.932004 44 H 11.470945 6.865009 4.778154 5.186414 7.124643 45 H 4.587410 6.826094 5.996143 7.005279 6.638269 46 H 4.600929 5.591821 4.464504 5.936770 3.820782 47 H 2.674192 8.951260 7.785062 9.073330 8.137838 48 H 2.673171 8.067462 6.698132 8.297857 6.072948 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800760 0.000000 39 H 3.093389 4.631362 2.391059 0.000000 40 H 4.977867 6.202298 5.988739 4.955757 0.000000 41 H 4.459625 6.229434 4.725965 2.502005 4.297544 42 H 6.205803 6.991652 4.582240 5.346675 4.211612 43 H 6.842896 5.655458 6.600187 8.272003 9.364274 44 H 7.148117 8.296823 3.768504 4.600377 6.604084 45 H 7.950600 6.661351 7.481475 9.248903 11.196145 46 H 5.532098 4.945082 4.343786 5.923240 9.467854 47 H 9.688504 8.460765 8.857902 10.691065 13.300757 48 H 7.839211 7.199000 6.447385 8.003396 11.901987 41 42 43 44 45 41 H 0.000000 42 H 6.128391 0.000000 43 H 10.430951 7.511404 0.000000 44 H 5.504396 4.168697 9.340385 0.000000 45 H 11.600736 9.309135 2.267575 10.392401 0.000000 46 H 8.400482 8.019977 4.773719 7.653220 4.295278 47 H 13.147815 11.269409 4.703294 11.666465 2.461429 48 H 10.446672 10.252992 6.322235 9.328147 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553059545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2315 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3139 599. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000706 -0.000003130 -0.000001942 2 9 0.000000451 -0.000002412 -0.000000270 3 9 -0.000000280 0.000001274 0.000000509 4 8 -0.000000320 0.000001384 0.000000658 5 7 0.000000004 -0.000001156 0.000002994 6 7 0.000000016 -0.000000216 -0.000001525 7 7 -0.000000222 0.000000331 0.000003864 8 7 -0.000000051 -0.000001207 0.000005253 9 7 -0.000000435 0.000002752 -0.000000963 10 6 0.000000099 0.000000005 0.000000251 11 6 0.000000160 -0.000000461 -0.000001574 12 6 0.000000203 -0.000001428 0.000001449 13 6 -0.000000096 0.000000366 0.000000330 14 6 -0.000000016 0.000001008 -0.000002786 15 6 0.000000459 -0.000001037 -0.000001738 16 6 0.000000130 -0.000000916 0.000000267 17 6 -0.000000466 0.000001952 0.000000513 18 6 0.000000147 -0.000001115 -0.000001738 19 6 0.000000096 -0.000000603 0.000000074 20 6 -0.000000515 0.000002247 0.000000711 21 6 0.000000064 -0.000001991 0.000003916 22 6 0.000000671 -0.000002821 -0.000001722 23 6 -0.000000147 0.000000981 0.000000457 24 6 0.000000254 -0.000000295 -0.000001486 25 6 -0.000000363 -0.000000009 0.000005239 26 6 0.000000412 -0.000001122 -0.000001853 27 6 -0.000000217 0.000001335 -0.000001081 28 6 0.000000153 -0.000000285 -0.000001893 29 6 -0.000000132 0.000002096 -0.000000755 30 6 0.000000001 0.000001332 -0.000001328 31 6 -0.000000658 0.000002009 -0.000000940 32 1 0.000000380 -0.000001435 -0.000001948 33 1 0.000000175 -0.000001417 0.000001598 34 1 0.000000406 -0.000002609 0.000001003 35 1 -0.000000238 0.000002009 -0.000002385 36 1 -0.000000113 0.000001480 -0.000002718 37 1 0.000000122 0.000000677 -0.000004031 38 1 -0.000000406 0.000001564 0.000001875 39 1 -0.000000569 0.000002909 0.000000789 40 1 0.000000323 -0.000001608 -0.000000021 41 1 -0.000000710 0.000003484 0.000000917 42 1 0.000000369 -0.000003152 0.000003385 43 1 0.000000844 -0.000003737 -0.000002022 44 1 -0.000000571 0.000001028 0.000006177 45 1 0.000000580 -0.000002361 -0.000002351 46 1 -0.000000353 0.000001928 -0.000000697 47 1 0.000000292 -0.000000970 -0.000002054 48 1 -0.000000639 0.000003340 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000042 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 2.86D-11 DEPred=-4.16D-11 R=-6.89D-01 Trust test=-6.89D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.50858370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69641 0.30359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 -0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49963 -0.00000 -0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 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1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 0.00000 1.88201 A21 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 0.00000 1.91140 A27 2.13232 0.00000 -0.00000 0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 -0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 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1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06667 -0.00000 -0.00000 0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 0.00000 2.13453 A63 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 -0.00000 0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 0.00000 2.10625 A70 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A71 2.07702 0.00000 -0.00000 0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A73 2.07684 -0.00000 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D25 3.13225 -0.00000 -0.00000 0.00000 -0.00000 3.13225 D26 0.01606 0.00000 0.00000 -0.00000 0.00000 0.01606 D27 -3.13302 0.00000 0.00000 -0.00000 0.00000 -3.13302 D28 -0.00732 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13962 0.00000 0.00000 -0.00000 0.00000 3.13962 D30 -0.92776 -0.00000 0.00000 -0.00000 -0.00000 -0.92776 D31 1.22533 -0.00000 0.00000 -0.00000 -0.00000 1.22533 D32 -3.00830 -0.00000 0.00000 -0.00000 -0.00000 -3.00830 D33 -2.99383 -0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 -0.84074 -0.00000 0.00000 -0.00000 -0.00000 -0.84074 D35 1.20881 -0.00000 0.00000 -0.00000 -0.00000 1.20881 D36 1.16618 0.00000 0.00000 -0.00000 -0.00000 1.16618 D37 -2.96392 0.00000 0.00000 -0.00000 -0.00000 -2.96392 D38 -0.91436 -0.00000 0.00000 -0.00000 -0.00000 -0.91436 D39 1.29074 0.00000 -0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 -0.00000 -0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 -0.00000 -0.00000 -0.00000 -0.00000 -2.90089 D42 -2.94473 0.00000 -0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 -0.00000 -0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 -0.00000 -0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 0.00000 -0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 -0.00000 -0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 -0.00000 -0.00000 -0.00000 -0.00000 1.25955 D48 -3.04227 -0.00000 -0.00000 -0.00000 -0.00000 -3.04227 D49 0.10069 -0.00000 -0.00000 -0.00000 -0.00000 0.10069 D50 1.18266 -0.00000 -0.00000 -0.00000 -0.00000 1.18266 D51 -1.95756 -0.00000 -0.00000 -0.00000 -0.00000 -1.95757 D52 -0.93614 0.00000 -0.00000 -0.00000 -0.00000 -0.93614 D53 2.20682 0.00000 -0.00000 -0.00000 -0.00000 2.20682 D54 1.10635 -0.00000 0.00000 -0.00000 0.00000 1.10635 D55 -0.99474 -0.00000 0.00000 -0.00000 0.00000 -0.99474 D56 -3.08719 -0.00000 0.00000 -0.00000 0.00000 -3.08719 D57 -1.06254 0.00000 0.00000 -0.00000 0.00000 -1.06254 D58 3.11955 0.00000 0.00000 -0.00000 0.00000 3.11955 D59 1.02710 0.00000 0.00000 -0.00000 0.00000 1.02711 D60 -3.12855 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13405 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.695505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551641 2.612938 2 9 0 -3.555109 -0.922836 1.741011 3 9 0 -6.939246 -0.986339 -1.489722 4 8 0 -0.783658 0.305921 -1.222762 5 7 0 -2.202679 2.004549 0.783923 6 7 0 1.568936 -1.037416 0.238782 7 7 0 -1.993815 2.742349 -0.325999 8 7 0 -3.828379 3.466513 0.764733 9 7 0 8.696026 0.782017 -1.730464 10 6 0 -1.506525 -0.179898 -0.117314 11 6 0 -0.867709 -1.538427 0.290341 12 6 0 -1.386808 0.833840 1.046066 13 6 0 -2.976338 -0.397629 -0.489752 14 6 0 -0.783178 -2.491305 -0.904686 15 6 0 0.498407 -1.350261 0.899351 16 6 0 -3.934561 -0.763553 0.453675 17 6 0 -3.420665 -0.238443 -1.802997 18 6 0 2.668661 -0.933045 1.066938 19 6 0 -5.270121 -0.967450 0.153943 20 6 0 -4.752569 -0.434072 -2.157541 21 6 0 -3.305278 2.438793 1.412672 22 6 0 2.415554 -1.174315 2.389864 23 6 0 -5.652252 -0.795295 -1.167891 24 6 0 3.973401 -0.574191 0.479866 25 6 0 -2.992476 3.607963 -0.292927 26 6 0 5.157644 -0.666589 1.223344 27 6 0 4.033538 -0.131481 -0.847808 28 6 0 6.374789 -0.316634 0.660817 29 6 0 5.246273 0.219479 -1.421648 30 6 0 6.420278 0.128606 -0.665929 31 6 0 7.680878 0.490537 -1.255562 32 1 0 -1.519936 -1.970049 1.056752 33 1 0 -0.342316 1.143735 1.130193 34 1 0 -1.717430 0.407326 1.992973 35 1 0 -0.124239 -2.073160 -1.666328 36 1 0 -1.773016 -2.650697 -1.338331 37 1 0 -0.383641 -3.455775 -0.584257 38 1 0 -1.025749 1.241069 -1.342310 39 1 0 -2.695427 0.037677 -2.559347 40 1 0 -5.980281 -1.247186 0.921801 41 1 0 -5.094452 -0.311508 -3.178040 42 1 0 -3.673207 1.985806 2.322830 43 1 0 3.094755 -1.143884 3.228894 44 1 0 -3.114159 4.364739 -1.054472 45 1 0 5.135020 -1.025691 2.246435 46 1 0 3.116526 -0.064289 -1.421099 47 1 0 7.289132 -0.391321 1.238464 48 1 0 5.289860 0.564278 -2.448640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531798 4.239663 6.295432 0.000000 5 N 4.975171 3.363729 6.045655 2.987598 0.000000 6 N 2.561260 5.340942 8.682136 3.078208 4.876044 7 N 5.885870 4.488180 6.301956 2.864410 1.349036 8 N 7.044483 4.504907 5.881152 4.817656 2.186460 9 N 9.345426 12.847100 15.736796 9.505201 11.251600 10 C 3.802649 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115368 6.351140 2.387083 3.818174 12 C 3.569611 2.875829 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953382 4.140460 6.364303 2.815252 5.007902 15 C 1.744671 4.161980 7.820408 2.981609 4.308589 16 C 5.224516 1.351514 3.585325 3.725910 3.281900 17 C 6.219247 3.611989 3.610803 2.754417 3.634097 18 C 2.535090 6.260175 9.942394 4.323918 5.695569 19 C 6.535735 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593585 21 C 5.819576 3.386853 5.775910 4.225308 1.341499 22 C 1.715362 6.011079 10.129106 5.047487 5.832006 23 C 7.479776 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641368 11.096620 5.128659 6.699724 25 C 7.008937 4.998160 6.173890 4.080068 2.086701 26 C 4.698798 8.731879 12.401520 6.498329 7.842347 27 C 4.972764 8.057034 11.024736 4.851524 6.790844 28 C 6.074041 10.006857 13.503216 7.428244 8.886844 29 C 6.290234 9.421870 12.245223 6.033829 7.971066 30 C 6.756131 10.315388 13.431255 7.227600 8.942964 31 C 8.189866 11.714286 14.696395 8.466613 10.204726 32 H 2.789599 2.388891 6.068042 3.304289 4.042030 33 H 3.266863 3.868573 7.410847 2.536359 2.078907 34 H 3.216429 2.282517 6.429527 3.350099 2.061162 35 H 4.400105 4.970320 6.903382 2.508308 5.191469 36 H 4.818936 3.955213 5.429819 3.119900 5.134189 37 H 3.892193 4.677699 7.063563 3.836413 5.915738 38 H 5.159643 4.537293 6.320801 0.973346 2.547338 39 H 6.418621 4.489401 4.494741 2.348036 3.910095 40 H 6.953093 2.580265 2.608275 5.832340 4.986288 41 H 8.325533 5.190410 2.590189 4.773601 5.424354 42 H 5.676767 2.968612 5.834055 4.872651 2.128624 43 H 2.451552 6.817871 11.089244 6.079578 6.629730 44 H 7.964950 5.997301 6.592023 4.683328 3.127457 45 H 4.424564 8.705423 12.639158 6.988510 8.072368 46 H 4.904320 7.432817 10.098189 3.922732 6.118509 47 H 6.775133 10.868884 14.499786 8.468396 9.800065 48 H 7.116335 9.899403 12.364262 6.201383 8.286253 6 7 8 9 10 6 N 0.000000 7 N 5.224825 0.000000 8 N 7.049327 2.253827 0.000000 9 N 7.614702 10.958472 13.049646 0.000000 10 C 3.212569 2.969937 4.411953 10.373986 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590227 2.427639 3.601581 10.458267 1.547724 13 C 4.647537 3.294181 4.151061 11.797246 1.531818 14 C 2.992282 5.402930 6.896072 10.062398 2.546721 15 C 1.296247 4.945918 6.476150 8.869245 2.534385 16 C 5.514495 4.082369 4.242816 12.910886 2.561648 17 C 5.450077 3.619744 4.526165 12.159803 2.551252 18 C 1.380626 6.098153 7.852322 6.862655 4.404754 19 C 6.839941 4.972639 4.702309 14.200876 3.854669 20 C 6.787328 4.588564 4.960683 13.510218 3.842387 21 C 6.100821 2.198877 1.322750 12.516210 3.526176 22 C 2.315741 6.492973 7.947643 7.762001 4.759990 23 C 7.360904 5.158282 5.022406 14.445674 4.320819 24 C 2.460518 6.874337 8.790688 5.387768 5.526452 25 C 6.532132 1.322008 1.355502 12.110886 4.072687 26 C 3.739746 8.072464 9.901589 4.831520 6.815084 27 C 2.841771 6.697773 8.795202 4.832428 5.588225 28 C 4.877896 8.964637 10.882446 3.509046 7.920814 29 C 4.226064 7.744946 9.882955 3.508934 6.889199 30 C 5.070861 8.817264 10.873057 2.595999 7.951751 31 C 6.474839 9.976694 12.058235 1.158023 9.281889 32 H 3.328664 4.933889 5.913577 10.941129 2.140853 33 H 3.033961 2.720939 4.204937 9.487140 2.159551 34 H 3.995581 3.302476 3.914499 11.065461 2.200596 35 H 2.751191 5.336752 7.093567 9.271096 2.809733 36 H 4.032196 5.491677 6.787316 11.024433 2.768890 37 H 3.215340 6.409064 7.848826 10.085288 3.494321 38 H 3.797860 2.055208 4.152947 9.740344 1.936726 39 H 5.212499 3.577059 4.908157 11.445799 2.724767 40 H 7.582954 5.776271 5.184044 15.051451 4.715227 41 H 7.523454 5.203280 5.605518 13.909298 4.717900 42 H 6.400249 3.226300 2.155050 13.071963 3.916515 43 H 3.358605 7.323497 8.675116 7.725190 5.770455 44 H 7.265478 2.101903 2.150913 12.360152 4.910854 45 H 4.092403 8.463795 10.134982 5.635982 7.100197 46 H 2.469254 5.932288 8.091732 5.651793 4.804770 47 H 5.842726 9.921720 11.777367 3.488639 8.902046 48 H 4.861373 7.893131 10.094109 3.487858 7.223554 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842067 4.493779 17 C 3.548183 3.661083 1.395485 3.583111 4.888553 18 C 3.670899 4.423702 5.880132 4.269738 2.216339 19 C 4.441379 4.372716 2.449588 4.855460 5.829073 20 C 4.722696 4.816539 2.436770 4.643051 6.144651 21 C 4.797880 2.528004 3.431139 6.003083 5.393371 22 C 3.914127 4.505156 6.161812 4.777071 2.434757 23 C 5.056731 5.074416 2.789001 5.162713 6.512455 24 C 4.939840 5.570903 7.019273 5.312001 3.585225 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159178 6.716588 8.316772 6.568977 4.720262 27 C 5.224663 5.822263 7.024058 5.364024 4.127365 28 C 7.354170 7.855851 9.421992 7.643068 5.971361 29 C 6.588013 7.103859 8.298227 6.630978 5.513017 30 C 7.537122 8.023644 9.412988 7.668814 6.301246 31 C 8.921035 9.361532 10.721546 8.980799 7.721404 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897710 4.203726 3.032335 35 H 2.160379 4.171548 3.510869 1.090479 2.737330 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449601 2.686445 3.765763 3.750078 39 H 3.734351 3.917316 2.133454 3.576360 4.908110 40 H 5.159647 5.044414 3.426063 5.647457 6.479547 41 H 5.603601 5.735984 3.423553 5.339170 6.998871 42 H 4.941867 2.860904 3.751934 6.230060 5.527929 43 H 4.948928 5.362885 7.158449 5.825838 3.494337 44 H 6.457742 4.456822 4.797714 7.243014 7.037705 45 H 6.334190 6.887160 8.583432 6.863138 4.839232 46 H 4.579982 5.212826 6.172642 4.622205 3.727299 47 H 8.291493 8.764130 10.409930 8.611923 6.866478 48 H 7.059678 7.540791 8.549417 6.971526 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401572 4.185861 6.868535 4.128861 4.805666 22 C 6.651429 7.246888 1.368360 8.006980 8.521082 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910271 7.745734 1.475051 9.257622 9.116913 25 C 4.533772 4.154335 7.383661 5.130474 4.786728 26 C 9.125238 9.106560 2.508087 10.486773 10.473622 27 C 8.098393 7.515915 2.484280 9.394702 8.888343 28 C 10.321111 10.100862 3.778926 11.674091 11.479331 29 C 9.421830 8.687401 3.763702 10.699805 10.047164 30 C 10.453331 9.913214 4.266680 11.770257 11.286010 31 C 11.807313 11.138912 5.704640 13.108807 12.500364 32 H 2.765818 3.845698 4.315069 3.985494 4.810491 33 H 4.123063 4.471046 3.658277 5.449168 5.722675 34 H 2.942119 4.210393 4.678881 4.230089 5.210258 35 H 4.552805 3.775088 4.070736 5.569209 4.934505 36 H 3.383028 2.957978 5.335179 4.158119 3.802929 37 H 4.575412 4.589125 4.290357 5.533027 5.540166 38 H 3.962986 2.852510 4.917307 5.013086 4.166520 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334819 4.693986 7.093394 3.996989 5.205243 43 H 7.566887 8.281935 2.213609 8.913900 9.544528 44 H 5.408045 4.673706 8.124525 5.877132 5.189387 45 H 9.248784 9.498285 2.735457 10.613618 10.840177 46 H 7.329500 6.550652 2.673134 8.580927 7.912127 47 H 11.257253 11.134344 4.655282 12.619151 12.511485 48 H 9.760969 8.771230 4.633784 10.983298 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836474 0.000000 23 C 4.756776 8.825574 0.000000 24 C 7.932677 2.536755 9.768171 0.000000 25 C 2.091380 7.701580 5.218108 8.161560 0.000000 26 C 9.016667 3.022848 11.071965 1.401331 9.327128 27 C 8.097796 3.766682 9.713785 1.400830 7.978484 28 C 10.092639 4.404629 12.174687 2.421930 10.200870 29 C 9.278348 4.948055 10.948607 2.421956 8.979578 30 C 10.209994 5.203199 12.118231 2.791769 10.042161 31 C 11.472175 6.616986 13.395276 4.229745 11.160892 32 H 4.769908 4.230657 4.837884 5.697189 5.924882 33 H 3.245939 3.816539 6.102168 4.690373 3.888578 34 H 2.642890 4.443047 5.188466 5.969792 4.134629 35 H 6.321153 4.869411 5.695639 4.862480 6.510620 36 H 5.984877 5.798556 4.303491 6.374874 6.461485 37 H 6.875291 4.678242 5.931024 5.331013 7.535734 38 H 3.771038 5.621901 5.057839 5.622009 3.251370 39 H 4.681262 7.217045 3.372359 7.354214 4.239321 40 H 4.580724 8.523530 2.163012 9.986191 5.828809 41 H 5.642688 9.388619 2.141469 9.781371 5.301361 42 H 1.081183 6.860311 4.882240 8.271681 3.152297 43 H 7.556101 1.079913 9.796089 2.941721 8.487500 44 H 3.135697 8.551158 5.751586 8.773866 1.080495 45 H 9.161684 2.727299 11.317064 2.161939 9.694086 46 H 7.452197 4.030751 8.802837 2.146602 7.216516 47 H 10.967289 5.068586 13.169403 3.406316 11.137814 48 H 9.607286 5.890285 11.100386 3.406659 9.083403 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152134 8.075718 7.531140 8.391601 33 H 5.790984 4.968577 6.890028 6.212766 7.070305 34 H 7.000876 6.436923 8.233029 7.758097 8.565613 35 H 6.182793 4.661245 7.123086 5.844524 6.977053 36 H 7.650680 6.348475 8.708109 7.583882 8.677944 37 H 6.461643 5.534606 7.555184 6.775297 7.690759 38 H 6.961040 5.265435 7.823485 6.355170 7.558993 39 H 8.745025 6.945283 9.631398 8.024837 9.310713 40 H 11.157123 10.229999 12.392812 11.561936 12.577263 41 H 11.162604 9.422451 12.094641 10.502259 11.793787 42 H 9.285903 8.598242 10.441539 9.833522 10.689261 43 H 2.916427 4.304157 4.247114 5.302388 5.277117 44 H 9.946127 8.446791 10.719031 9.338888 10.440368 45 H 1.084519 3.404000 2.134004 3.875263 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395840 3.329840 0.000000 34 H 9.944249 2.562700 1.782589 0.000000 35 H 8.225639 3.061660 4.268079 4.699101 0.000000 36 H 9.962445 2.502749 4.747445 4.522409 1.777525 37 H 9.003361 2.488264 4.908823 4.831631 1.774765 38 H 8.739346 4.038688 2.567066 3.506802 3.449902 39 H 10.467696 4.299874 4.513669 4.670839 3.444434 40 H 13.942305 4.520556 6.127527 4.696458 6.455531 41 H 12.944044 5.784582 6.577340 6.217746 5.485591 42 H 11.998165 4.678496 3.636799 2.534851 6.706993 43 H 6.619229 5.166829 4.631544 5.204890 5.932004 44 H 11.470951 6.865010 4.778153 5.186414 7.124643 45 H 4.587409 6.826097 5.996133 7.005273 6.638277 46 H 4.600929 5.591819 4.464526 5.936786 3.820767 47 H 2.674192 8.951262 7.785057 9.073328 8.137842 48 H 2.673170 8.067460 6.698151 8.297872 6.072937 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800760 0.000000 39 H 3.093393 4.631365 2.391058 0.000000 40 H 4.977864 6.202295 5.988740 4.955757 0.000000 41 H 4.459627 6.229435 4.725965 2.502005 4.297544 42 H 6.205803 6.991652 4.582240 5.346673 4.211615 43 H 6.842896 5.655458 6.600186 8.272003 9.364275 44 H 7.148118 8.296824 3.768504 4.600375 6.604091 45 H 7.950607 6.661363 7.481468 9.248903 11.196144 46 H 5.532086 4.945064 4.343801 5.923243 9.467858 47 H 9.688508 8.460771 8.857897 10.691064 13.300756 48 H 7.839201 7.198984 6.447397 8.003398 11.901990 41 42 43 44 45 41 H 0.000000 42 H 6.128389 0.000000 43 H 10.430952 7.511406 0.000000 44 H 5.504397 4.168696 9.340384 0.000000 45 H 11.600736 9.309125 2.267570 10.392386 0.000000 46 H 8.400483 8.019998 4.773723 7.653244 4.295278 47 H 13.147815 11.269404 4.703292 11.666454 2.461429 48 H 10.446673 10.253012 6.322238 9.328170 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550773666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2540 2080. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003172 -0.000002003 2 9 0.000000448 -0.000002421 -0.000000175 3 9 -0.000000320 0.000001267 0.000000498 4 8 -0.000000329 0.000001428 0.000000664 5 7 -0.000000085 -0.000001176 0.000003088 6 7 0.000000253 -0.000000220 -0.000001535 7 7 -0.000000273 0.000000085 0.000003939 8 7 -0.000000110 -0.000001302 0.000005191 9 7 -0.000000435 0.000002762 -0.000000968 10 6 -0.000000071 -0.000000025 0.000000289 11 6 0.000000166 -0.000000417 -0.000001555 12 6 0.000000181 -0.000001350 0.000001426 13 6 -0.000000182 0.000000355 0.000000244 14 6 -0.000000039 0.000001024 -0.000002759 15 6 0.000000185 -0.000001096 -0.000001596 16 6 0.000000273 -0.000000827 -0.000000010 17 6 -0.000000324 0.000001914 0.000000746 18 6 0.000000400 -0.000001146 -0.000001588 19 6 0.000000095 -0.000000616 0.000000177 20 6 -0.000000434 0.000002270 0.000000645 21 6 0.000000327 -0.000002005 0.000003851 22 6 0.000000651 -0.000002711 -0.000001966 23 6 -0.000000213 0.000000973 0.000000471 24 6 0.000000053 -0.000000309 -0.000001555 25 6 -0.000000384 0.000000253 0.000005265 26 6 0.000000339 -0.000001158 -0.000001911 27 6 -0.000000197 0.000001339 -0.000000954 28 6 0.000000203 -0.000000361 -0.000001762 29 6 -0.000000403 0.000002126 -0.000000824 30 6 -0.000000172 0.000001264 -0.000001186 31 6 -0.000000299 0.000002107 -0.000001097 32 1 0.000000420 -0.000001436 -0.000001972 33 1 0.000000165 -0.000001421 0.000001605 34 1 0.000000432 -0.000002591 0.000000978 35 1 -0.000000225 0.000002010 -0.000002412 36 1 -0.000000099 0.000001482 -0.000002715 37 1 0.000000132 0.000000659 -0.000004033 38 1 -0.000000386 0.000001547 0.000001853 39 1 -0.000000614 0.000002889 0.000000784 40 1 0.000000301 -0.000001603 -0.000000020 41 1 -0.000000729 0.000003477 0.000000901 42 1 0.000000377 -0.000003128 0.000003374 43 1 0.000000832 -0.000003719 -0.000002025 44 1 -0.000000579 0.000001029 0.000006158 45 1 0.000000595 -0.000002413 -0.000002337 46 1 -0.000000325 0.000001973 -0.000000686 47 1 0.000000312 -0.000001007 -0.000002073 48 1 -0.000000618 0.000003400 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006158 RMS 0.000001693 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 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= -5.37D-11 DEPred=-6.70D-12 R= 8.01D+00 Trust test= 8.01D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.10696728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41242 0.58758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 A1 1.56105 0.00000 -0.00000 0.00000 -0.00000 1.56105 A2 1.87589 0.00000 -0.00000 0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 -0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26362 A6 1.95024 0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 0.00000 -0.00000 0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 -0.00000 1.89562 A36 1.98876 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0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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=-5.091404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551639 2.612938 2 9 0 -3.555109 -0.922834 1.741012 3 9 0 -6.939246 -0.986340 -1.489721 4 8 0 -0.783658 0.305920 -1.222763 5 7 0 -2.202679 2.004549 0.783921 6 7 0 1.568936 -1.037417 0.238783 7 7 0 -1.993816 2.742348 -0.326002 8 7 0 -3.828378 3.466514 0.764732 9 7 0 8.696026 0.782018 -1.730463 10 6 0 -1.506525 -0.179898 -0.117315 11 6 0 -0.867709 -1.538427 0.290341 12 6 0 -1.386808 0.833840 1.046065 13 6 0 -2.976338 -0.397630 -0.489752 14 6 0 -0.783178 -2.491306 -0.904685 15 6 0 0.498407 -1.350261 0.899351 16 6 0 -3.934561 -0.763552 0.453675 17 6 0 -3.420666 -0.238446 -1.802997 18 6 0 2.668661 -0.933045 1.066938 19 6 0 -5.270121 -0.967449 0.153944 20 6 0 -4.752569 -0.434075 -2.157541 21 6 0 -3.305277 2.438795 1.412671 22 6 0 2.415554 -1.174314 2.389864 23 6 0 -5.652252 -0.795296 -1.167890 24 6 0 3.973400 -0.574191 0.479866 25 6 0 -2.992476 3.607963 -0.292930 26 6 0 5.157645 -0.666597 1.223341 27 6 0 4.033537 -0.131472 -0.847805 28 6 0 6.374790 -0.316642 0.660815 29 6 0 5.246271 0.219488 -1.421645 30 6 0 6.420278 0.128607 -0.665928 31 6 0 7.680878 0.490538 -1.255561 32 1 0 -1.519936 -1.970049 1.056753 33 1 0 -0.342315 1.143736 1.130191 34 1 0 -1.717430 0.407328 1.992972 35 1 0 -0.124240 -2.073162 -1.666327 36 1 0 -1.773016 -2.650699 -1.338329 37 1 0 -0.383641 -3.455776 -0.584256 38 1 0 -1.025749 1.241068 -1.342312 39 1 0 -2.695427 0.037673 -2.559348 40 1 0 -5.980281 -1.247184 0.921803 41 1 0 -5.094452 -0.311512 -3.178040 42 1 0 -3.673205 1.985808 2.322830 43 1 0 3.094755 -1.143881 3.228894 44 1 0 -3.114160 4.364738 -1.054476 45 1 0 5.135022 -1.025706 2.246430 46 1 0 3.116524 -0.064274 -1.421094 47 1 0 7.289134 -0.391335 1.238460 48 1 0 5.289858 0.564293 -2.448635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531798 4.239663 6.295432 0.000000 5 N 4.975170 3.363728 6.045654 2.987598 0.000000 6 N 2.561260 5.340942 8.682136 3.078209 4.876045 7 N 5.885870 4.488178 6.301955 2.864410 1.349036 8 N 7.044482 4.504906 5.881154 4.817656 2.186460 9 N 9.345425 12.847100 15.736797 9.505201 11.251599 10 C 3.802649 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351140 2.387083 3.818174 12 C 3.569611 2.875828 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953382 4.140461 6.364303 2.815252 5.007902 15 C 1.744671 4.161980 7.820408 2.981609 4.308589 16 C 5.224516 1.351514 3.585325 3.725910 3.281899 17 C 6.219247 3.611989 3.610803 2.754417 3.634097 18 C 2.535090 6.260175 9.942394 4.323918 5.695569 19 C 6.535735 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593585 21 C 5.819575 3.386853 5.775912 4.225308 1.341499 22 C 1.715362 6.011079 10.129106 5.047487 5.832006 23 C 7.479776 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641368 11.096621 5.128660 6.699724 25 C 7.008937 4.998159 6.173890 4.080068 2.086701 26 C 4.698798 8.731880 12.401520 6.498330 7.842351 27 C 4.972764 8.057033 11.024736 4.851523 6.790839 28 C 6.074041 10.006857 13.503216 7.428246 8.886847 29 C 6.290234 9.421868 12.245223 6.033828 7.971062 30 C 6.756131 10.315388 13.431255 7.227600 8.942963 31 C 8.189866 11.714286 14.696395 8.466613 10.204725 32 H 2.789599 2.388892 6.068042 3.304290 4.042030 33 H 3.266862 3.868573 7.410847 2.536359 2.078907 34 H 3.216428 2.282516 6.429527 3.350099 2.061162 35 H 4.400106 4.970320 6.903382 2.508308 5.191469 36 H 4.818936 3.955214 5.429819 3.119900 5.134188 37 H 3.892194 4.677700 7.063564 3.836412 5.915738 38 H 5.159643 4.537293 6.320801 0.973346 2.547339 39 H 6.418621 4.489401 4.494741 2.348036 3.910095 40 H 6.953093 2.580265 2.608275 5.832340 4.986287 41 H 8.325533 5.190410 2.590189 4.773601 5.424354 42 H 5.676766 2.968612 5.834058 4.872652 2.128624 43 H 2.451552 6.817870 11.089243 6.079578 6.629730 44 H 7.964950 5.997300 6.592022 4.683329 3.127457 45 H 4.424564 8.705424 12.639158 6.988512 8.072375 46 H 4.904320 7.432814 10.098189 3.922729 6.118499 47 H 6.775133 10.868885 14.499786 8.468398 9.800070 48 H 7.116334 9.899401 12.364262 6.201381 8.286245 6 7 8 9 10 6 N 0.000000 7 N 5.224825 0.000000 8 N 7.049327 2.253827 0.000000 9 N 7.614702 10.958472 13.049644 0.000000 10 C 3.212569 2.969937 4.411953 10.373985 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590227 2.427639 3.601581 10.458266 1.547724 13 C 4.647537 3.294180 4.151062 11.797246 1.531818 14 C 2.992282 5.402930 6.896072 10.062399 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514495 4.082367 4.242817 12.910886 2.561648 17 C 5.450077 3.619743 4.526167 12.159803 2.551252 18 C 1.380626 6.098154 7.852322 6.862654 4.404754 19 C 6.839941 4.972637 4.702309 14.200877 3.854669 20 C 6.787328 4.588564 4.960685 13.510218 3.842387 21 C 6.100821 2.198877 1.322750 12.516208 3.526176 22 C 2.315741 6.492974 7.947643 7.762001 4.759990 23 C 7.360904 5.158281 5.022407 14.445674 4.320819 24 C 2.460518 6.874338 8.790688 5.387768 5.526452 25 C 6.532132 1.322008 1.355502 12.110886 4.072687 26 C 3.739745 8.072469 9.901593 4.831520 6.815085 27 C 2.841771 6.697768 8.795197 4.832428 5.588224 28 C 4.877895 8.964641 10.882450 3.509046 7.920815 29 C 4.226065 7.744941 9.882949 3.508934 6.889198 30 C 5.070861 8.817265 10.873056 2.595999 7.951751 31 C 6.474839 9.976694 12.058234 1.158023 9.281889 32 H 3.328664 4.933889 5.913578 10.941130 2.140853 33 H 3.033961 2.720940 4.204937 9.487139 2.159551 34 H 3.995580 3.302476 3.914499 11.065460 2.200596 35 H 2.751191 5.336751 7.093567 9.271098 2.809733 36 H 4.032196 5.491676 6.787317 11.024434 2.768890 37 H 3.215340 6.409064 7.848827 10.085289 3.494321 38 H 3.797860 2.055208 4.152948 9.740344 1.936726 39 H 5.212499 3.577059 4.908160 11.445799 2.724767 40 H 7.582955 5.776269 5.184044 15.051451 4.715226 41 H 7.523454 5.203280 5.605521 13.909298 4.717900 42 H 6.400249 3.226300 2.155050 13.071961 3.916515 43 H 3.358605 7.323498 8.675115 7.725189 5.770455 44 H 7.265479 2.101903 2.150913 12.360151 4.910854 45 H 4.092402 8.463803 10.134990 5.635982 7.100199 46 H 2.469256 5.932278 8.091722 5.651793 4.804767 47 H 5.842726 9.921727 11.777372 3.488639 8.902047 48 H 4.861373 7.893123 10.094100 3.487858 7.223552 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861471 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842068 4.493779 17 C 3.548183 3.661083 1.395485 3.583111 4.888552 18 C 3.670899 4.423702 5.880132 4.269738 2.216339 19 C 4.441379 4.372716 2.449588 4.855460 5.829073 20 C 4.722696 4.816539 2.436770 4.643050 6.144651 21 C 4.797880 2.528004 3.431140 6.003084 5.393371 22 C 3.914127 4.505156 6.161812 4.777071 2.434757 23 C 5.056731 5.074416 2.789001 5.162713 6.512455 24 C 4.939840 5.570903 7.019273 5.312001 3.585225 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159178 6.716591 8.316772 6.568975 4.720261 27 C 5.224664 5.822259 7.024057 5.364028 4.127365 28 C 7.354169 7.855853 9.421993 7.643066 5.971361 29 C 6.588014 7.103855 8.298226 6.630981 5.513017 30 C 7.537122 8.023643 9.412988 7.668815 6.301246 31 C 8.921035 9.361531 10.721546 8.980799 7.721404 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897710 4.203726 3.032335 35 H 2.160379 4.171548 3.510868 1.090479 2.737330 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449601 2.686445 3.765763 3.750079 39 H 3.734351 3.917317 2.133454 3.576359 4.908109 40 H 5.159647 5.044413 3.426063 5.647458 6.479547 41 H 5.603601 5.735985 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751936 6.230061 5.527929 43 H 4.948928 5.362884 7.158449 5.825839 3.494337 44 H 6.457742 4.456822 4.797714 7.243014 7.037705 45 H 6.334189 6.887165 8.583433 6.863133 4.839231 46 H 4.579984 5.212818 6.172640 4.622212 3.727300 47 H 8.291492 8.764133 10.409931 8.611921 6.866478 48 H 7.059679 7.540786 8.549416 6.971531 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633803 6.767487 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401573 4.185863 6.868534 4.128862 4.805668 22 C 6.651429 7.246888 1.368359 8.006980 8.521082 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910271 7.745734 1.475051 9.257622 9.116913 25 C 4.533771 4.154336 7.383662 5.130473 4.786728 26 C 9.125239 9.106560 2.508087 10.486774 10.473623 27 C 8.098392 7.515914 2.484280 9.394701 8.888343 28 C 10.321112 10.100863 3.778926 11.674092 11.479331 29 C 9.421830 8.687401 3.763702 10.699804 10.047164 30 C 10.453331 9.913214 4.266680 11.770257 11.286010 31 C 11.807313 11.138913 5.704640 13.108807 12.500364 32 H 2.765818 3.845698 4.315069 3.985494 4.810491 33 H 4.123063 4.471047 3.658278 5.449168 5.722675 34 H 2.942119 4.210393 4.678881 4.230089 5.210258 35 H 4.552805 3.775087 4.070736 5.569209 4.934504 36 H 3.383028 2.957977 5.335179 4.158119 3.802929 37 H 4.575413 4.589124 4.290356 5.533028 5.540166 38 H 3.962986 2.852511 4.917307 5.013086 4.166521 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334821 4.693988 7.093393 3.996991 5.205246 43 H 7.566886 8.281935 2.213609 8.913899 9.544528 44 H 5.408044 4.673706 8.124526 5.877131 5.189387 45 H 9.248785 9.498285 2.735457 10.613618 10.840178 46 H 7.329498 6.550651 2.673134 8.580926 7.912126 47 H 11.257254 11.134345 4.655282 12.619151 12.511486 48 H 9.760967 8.771229 4.633784 10.983297 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756777 8.825574 0.000000 24 C 7.932676 2.536755 9.768171 0.000000 25 C 2.091380 7.701580 5.218108 8.161560 0.000000 26 C 9.016670 3.022849 11.071965 1.401331 9.327133 27 C 8.097790 3.766681 9.713785 1.400830 7.978479 28 C 10.092642 4.404629 12.174687 2.421930 10.200874 29 C 9.278343 4.948055 10.948607 2.421956 8.979573 30 C 10.209993 5.203199 12.118231 2.791769 10.042160 31 C 11.472174 6.616985 13.395276 4.229745 11.160891 32 H 4.769908 4.230657 4.837883 5.697189 5.924882 33 H 3.245938 3.816539 6.102168 4.690373 3.888578 34 H 2.642890 4.443047 5.188466 5.969792 4.134629 35 H 6.321153 4.869411 5.695639 4.862480 6.510620 36 H 5.984878 5.798557 4.303492 6.374874 6.461485 37 H 6.875292 4.678242 5.931024 5.331013 7.535735 38 H 3.771038 5.621901 5.057839 5.622009 3.251371 39 H 4.681264 7.217045 3.372359 7.354214 4.239322 40 H 4.580725 8.523530 2.163012 9.986191 5.828808 41 H 5.642690 9.388619 2.141469 9.781371 5.301362 42 H 1.081183 6.860310 4.882243 8.271680 3.152297 43 H 7.556100 1.079913 9.796089 2.941721 8.487500 44 H 3.135697 8.551158 5.751585 8.773867 1.080495 45 H 9.161690 2.727300 11.317064 2.161939 9.694094 46 H 7.452188 4.030750 8.802837 2.146602 7.216506 47 H 10.967294 5.068587 13.169403 3.406316 11.137821 48 H 9.607278 5.890285 11.100386 3.406659 9.083395 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805646 6.152134 8.075717 7.531141 8.391601 33 H 5.790988 4.968572 6.890031 6.212762 7.070304 34 H 7.000878 6.436919 8.233030 7.758094 8.565612 35 H 6.182791 4.661249 7.123085 5.844527 6.977054 36 H 7.650678 6.348478 8.708108 7.583885 8.677945 37 H 6.461639 5.534610 7.555181 6.775301 7.690759 38 H 6.961043 5.265432 7.823487 6.355168 7.558993 39 H 8.745026 6.945282 9.631398 8.024837 9.310714 40 H 11.157123 10.229999 12.392813 11.561936 12.577263 41 H 11.162604 9.422451 12.094641 10.502259 11.793787 42 H 9.285905 8.598237 10.441541 9.833516 10.689259 43 H 2.916428 4.304156 4.247114 5.302387 5.277117 44 H 9.946132 8.446786 10.719035 9.338883 10.440368 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395839 3.329840 0.000000 34 H 9.944248 2.562700 1.782589 0.000000 35 H 8.225640 3.061660 4.268079 4.699101 0.000000 36 H 9.962446 2.502749 4.747445 4.522409 1.777525 37 H 9.003361 2.488264 4.908823 4.831631 1.774765 38 H 8.739346 4.038688 2.567066 3.506802 3.449902 39 H 10.467696 4.299873 4.513669 4.670839 3.444433 40 H 13.942305 4.520556 6.127527 4.696458 6.455531 41 H 12.944044 5.784581 6.577340 6.217746 5.485590 42 H 11.998163 4.678496 3.636798 2.534850 6.706994 43 H 6.619228 5.166829 4.631544 5.204890 5.932005 44 H 11.470951 6.865010 4.778154 5.186414 7.124643 45 H 4.587409 6.826095 5.996140 7.005278 6.638273 46 H 4.600929 5.591821 4.464517 5.936780 3.820774 47 H 2.674192 8.951261 7.785062 9.073331 8.137840 48 H 2.673170 8.067461 6.698144 8.297867 6.072943 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800760 0.000000 39 H 3.093392 4.631364 2.391059 0.000000 40 H 4.977864 6.202296 5.988740 4.955757 0.000000 41 H 4.459626 6.229435 4.725965 2.502005 4.297544 42 H 6.205804 6.991653 4.582241 5.346675 4.211617 43 H 6.842896 5.655458 6.600186 8.272003 9.364274 44 H 7.148118 8.296824 3.768505 4.600377 6.604089 45 H 7.950603 6.661356 7.481472 9.248903 11.196145 46 H 5.532092 4.945072 4.343794 5.923242 9.467856 47 H 9.688505 8.460767 8.857901 10.691065 13.300757 48 H 7.839206 7.198991 6.447392 8.003398 11.901989 41 42 43 44 45 41 H 0.000000 42 H 6.128392 0.000000 43 H 10.430952 7.511404 0.000000 44 H 5.504397 4.168696 9.340384 0.000000 45 H 11.600736 9.309131 2.267573 10.392395 0.000000 46 H 8.400483 8.019989 4.773721 7.653233 4.295278 47 H 13.147816 11.269408 4.703293 11.666461 2.461429 48 H 10.446673 10.253004 6.322236 9.328161 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7551050640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2819 2631. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 -0.000003175 -0.000002027 2 9 0.000000444 -0.000002429 -0.000000181 3 9 -0.000000322 0.000001268 0.000000498 4 8 -0.000000323 0.000001439 0.000000670 5 7 -0.000000067 -0.000001154 0.000003133 6 7 0.000000265 -0.000000195 -0.000001574 7 7 -0.000000240 0.000000080 0.000004014 8 7 -0.000000113 -0.000001275 0.000005202 9 7 -0.000000403 0.000002764 -0.000000985 10 6 -0.000000109 -0.000000034 0.000000289 11 6 0.000000173 -0.000000424 -0.000001560 12 6 0.000000156 -0.000001327 0.000001429 13 6 -0.000000196 0.000000339 0.000000239 14 6 -0.000000039 0.000001014 -0.000002761 15 6 0.000000108 -0.000001125 -0.000001538 16 6 0.000000288 -0.000000825 -0.000000062 17 6 -0.000000299 0.000001922 0.000000795 18 6 0.000000450 -0.000001122 -0.000001546 19 6 0.000000136 -0.000000626 0.000000230 20 6 -0.000000423 0.000002281 0.000000637 21 6 0.000000332 -0.000002065 0.000003785 22 6 0.000000642 -0.000002726 -0.000001985 23 6 -0.000000243 0.000000968 0.000000446 24 6 0.000000018 -0.000000310 -0.000001567 25 6 -0.000000438 0.000000271 0.000005237 26 6 0.000000344 -0.000001112 -0.000001898 27 6 -0.000000172 0.000001299 -0.000000967 28 6 0.000000221 -0.000000304 -0.000001797 29 6 -0.000000347 0.000002084 -0.000000817 30 6 -0.000000140 0.000001274 -0.000001215 31 6 -0.000000425 0.000002074 -0.000001033 32 1 0.000000434 -0.000001427 -0.000001983 33 1 0.000000162 -0.000001431 0.000001596 34 1 0.000000449 -0.000002580 0.000000971 35 1 -0.000000224 0.000002009 -0.000002412 36 1 -0.000000092 0.000001483 -0.000002714 37 1 0.000000132 0.000000656 -0.000004032 38 1 -0.000000386 0.000001539 0.000001849 39 1 -0.000000622 0.000002898 0.000000781 40 1 0.000000291 -0.000001609 -0.000000028 41 1 -0.000000736 0.000003481 0.000000896 42 1 0.000000383 -0.000003121 0.000003364 43 1 0.000000832 -0.000003730 -0.000002021 44 1 -0.000000570 0.000001037 0.000006156 45 1 0.000000591 -0.000002375 -0.000002319 46 1 -0.000000322 0.000001939 -0.000000699 47 1 0.000000294 -0.000000971 -0.000002064 48 1 -0.000000616 0.000003356 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006156 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000037 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.82D-12 DEPred=-5.09D-12 R=-3.57D-01 Trust test=-3.57D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.99852402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63616 0.36384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 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D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.045716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551637 2.612938 2 9 0 -3.555110 -0.922835 1.741011 3 9 0 -6.939245 -0.986342 -1.489723 4 8 0 -0.783658 0.305922 -1.222762 5 7 0 -2.202680 2.004549 0.783923 6 7 0 1.568936 -1.037416 0.238783 7 7 0 -1.993817 2.742349 -0.325999 8 7 0 -3.828380 3.466514 0.764735 9 7 0 8.696027 0.782013 -1.730465 10 6 0 -1.506525 -0.179897 -0.117314 11 6 0 -0.867709 -1.538426 0.290341 12 6 0 -1.386809 0.833840 1.046067 13 6 0 -2.976338 -0.397630 -0.489753 14 6 0 -0.783177 -2.491304 -0.904685 15 6 0 0.498407 -1.350260 0.899351 16 6 0 -3.934561 -0.763553 0.453674 17 6 0 -3.420665 -0.238445 -1.802997 18 6 0 2.668661 -0.933044 1.066938 19 6 0 -5.270121 -0.967451 0.153943 20 6 0 -4.752569 -0.434074 -2.157542 21 6 0 -3.305279 2.438794 1.412673 22 6 0 2.415554 -1.174311 2.389864 23 6 0 -5.652251 -0.795297 -1.167892 24 6 0 3.973401 -0.574190 0.479866 25 6 0 -2.992478 3.607963 -0.292926 26 6 0 5.157645 -0.666593 1.223342 27 6 0 4.033538 -0.131478 -0.847807 28 6 0 6.374790 -0.316639 0.660816 29 6 0 5.246273 0.219481 -1.421647 30 6 0 6.420278 0.128604 -0.665929 31 6 0 7.680879 0.490534 -1.255562 32 1 0 -1.519935 -1.970049 1.056752 33 1 0 -0.342317 1.143736 1.130193 34 1 0 -1.717431 0.407327 1.992973 35 1 0 -0.124239 -2.073159 -1.666328 36 1 0 -1.773015 -2.650697 -1.338330 37 1 0 -0.383639 -3.455774 -0.584257 38 1 0 -1.025749 1.241070 -1.342310 39 1 0 -2.695427 0.037676 -2.559348 40 1 0 -5.980282 -1.247187 0.921800 41 1 0 -5.094451 -0.311510 -3.178041 42 1 0 -3.673207 1.985807 2.322832 43 1 0 3.094755 -1.143878 3.228894 44 1 0 -3.114162 4.364740 -1.054472 45 1 0 5.135021 -1.025698 2.246433 46 1 0 3.116525 -0.064282 -1.421096 47 1 0 7.289134 -0.391329 1.238462 48 1 0 5.289860 0.564283 -2.448638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531797 4.239663 6.295432 0.000000 5 N 4.975169 3.363728 6.045655 2.987598 0.000000 6 N 2.561259 5.340943 8.682136 3.078209 4.876046 7 N 5.885868 4.488178 6.301955 2.864410 1.349036 8 N 7.044480 4.504906 5.881155 4.817657 2.186460 9 N 9.345426 12.847102 15.736797 9.505202 11.251603 10 C 3.802648 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115369 6.351140 2.387083 3.818174 12 C 3.569610 2.875828 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953383 4.140461 6.364303 2.815252 5.007902 15 C 1.744671 4.161981 7.820408 2.981609 4.308589 16 C 5.224516 1.351514 3.585325 3.725909 3.281900 17 C 6.219246 3.611988 3.610803 2.754417 3.634097 18 C 2.535090 6.260176 9.942395 4.323918 5.695570 19 C 6.535735 2.337101 2.342641 4.862627 4.317274 20 C 7.373149 4.107494 2.352134 4.144111 4.593586 21 C 5.819573 3.386853 5.775913 4.225308 1.341499 22 C 1.715362 6.011080 10.129106 5.047486 5.832006 23 C 7.479776 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641369 11.096621 5.128660 6.699726 25 C 7.008935 4.998159 6.173891 4.080069 2.086701 26 C 4.698799 8.731880 12.401520 6.498330 7.842351 27 C 4.972764 8.057034 11.024736 4.851524 6.790845 28 C 6.074041 10.006858 13.503216 7.428245 8.886848 29 C 6.290234 9.421870 12.245223 6.033829 7.971067 30 C 6.756131 10.315390 13.431255 7.227601 8.942967 31 C 8.189866 11.714287 14.696395 8.466614 10.204729 32 H 2.789599 2.388892 6.068042 3.304289 4.042030 33 H 3.266861 3.868573 7.410847 2.536359 2.078907 34 H 3.216427 2.282517 6.429528 3.350099 2.061162 35 H 4.400106 4.970320 6.903381 2.508308 5.191469 36 H 4.818937 3.955214 5.429819 3.119900 5.134189 37 H 3.892195 4.677700 7.063564 3.836412 5.915738 38 H 5.159642 4.537293 6.320801 0.973346 2.547339 39 H 6.418620 4.489401 4.494741 2.348036 3.910096 40 H 6.953093 2.580265 2.608275 5.832339 4.986288 41 H 8.325532 5.190410 2.590189 4.773601 5.424355 42 H 5.676765 2.968613 5.834060 4.872652 2.128624 43 H 2.451552 6.817871 11.089244 6.079577 6.629729 44 H 7.964948 5.997300 6.592024 4.683329 3.127458 45 H 4.424564 8.705425 12.639158 6.988512 8.072373 46 H 4.904320 7.432816 10.098189 3.922731 6.118507 47 H 6.775133 10.868886 14.499786 8.468397 9.800070 48 H 7.116334 9.899403 12.364262 6.201383 8.286253 6 7 8 9 10 6 N 0.000000 7 N 5.224827 0.000000 8 N 7.049329 2.253827 0.000000 9 N 7.614702 10.958477 13.049649 0.000000 10 C 3.212570 2.969937 4.411954 10.373987 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590228 2.427638 3.601581 10.458269 1.547724 13 C 4.647538 3.294180 4.151063 11.797246 1.531818 14 C 2.992281 5.402930 6.896073 10.062397 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514496 4.082367 4.242818 12.910886 2.561648 17 C 5.450077 3.619744 4.526168 12.159803 2.551252 18 C 1.380626 6.098155 7.852323 6.862654 4.404754 19 C 6.839942 4.972637 4.702311 14.200877 3.854669 20 C 6.787328 4.588564 4.960687 13.510218 3.842386 21 C 6.100822 2.198877 1.322750 12.516213 3.526176 22 C 2.315740 6.492973 7.947642 7.762001 4.759990 23 C 7.360904 5.158281 5.022409 14.445674 4.320819 24 C 2.460518 6.874340 8.790690 5.387768 5.526453 25 C 6.532134 1.322009 1.355502 12.110891 4.072688 26 C 3.739745 8.072469 9.901592 4.831520 6.815086 27 C 2.841771 6.697774 8.795202 4.832428 5.588225 28 C 4.877895 8.964642 10.882450 3.509046 7.920815 29 C 4.226065 7.744947 9.882956 3.508934 6.889199 30 C 5.070861 8.817268 10.873060 2.595999 7.951752 31 C 6.474839 9.976698 12.058238 1.158023 9.281890 32 H 3.328664 4.933889 5.913578 10.941129 2.140853 33 H 3.033963 2.720940 4.204937 9.487142 2.159551 34 H 3.995582 3.302476 3.914499 11.065463 2.200596 35 H 2.751191 5.336752 7.093568 9.271095 2.809733 36 H 4.032195 5.491677 6.787318 11.024432 2.768890 37 H 3.215338 6.409064 7.848827 10.085285 3.494321 38 H 3.797861 2.055208 4.152948 9.740346 1.936727 39 H 5.212499 3.577060 4.908161 11.445799 2.724767 40 H 7.582955 5.776270 5.184045 15.051452 4.715226 41 H 7.523453 5.203280 5.605523 13.909297 4.717900 42 H 6.400250 3.226300 2.155050 13.071965 3.916516 43 H 3.358605 7.323496 8.675114 7.725189 5.770455 44 H 7.265481 2.101903 2.150913 12.360156 4.910854 45 H 4.092403 8.463801 10.134987 5.635982 7.100198 46 H 2.469255 5.932286 8.091730 5.651793 4.804770 47 H 5.842726 9.921727 11.777372 3.488640 8.902048 48 H 4.861373 7.893132 10.094108 3.487858 7.223554 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842068 4.493780 17 C 3.548183 3.661083 1.395485 3.583111 4.888552 18 C 3.670900 4.423703 5.880133 4.269738 2.216339 19 C 4.441379 4.372716 2.449588 4.855460 5.829073 20 C 4.722696 4.816540 2.436769 4.643050 6.144651 21 C 4.797881 2.528004 3.431141 6.003084 5.393371 22 C 3.914127 4.505156 6.161812 4.777071 2.434757 23 C 5.056731 5.074417 2.789001 5.162712 6.512455 24 C 4.939840 5.570905 7.019273 5.312000 3.585225 25 C 5.598230 3.473735 4.010458 6.515852 6.179950 26 C 6.159178 6.716591 8.316772 6.568976 4.720261 27 C 5.224663 5.822264 7.024058 5.364025 4.127365 28 C 7.354169 7.855854 9.421993 7.643066 5.971361 29 C 6.588013 7.103859 8.298227 6.630978 5.513017 30 C 7.537122 8.023646 9.412988 7.668813 6.301246 31 C 8.921035 9.361534 10.721547 8.980798 7.721404 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897711 4.203726 3.032335 35 H 2.160379 4.171548 3.510868 1.090479 2.737331 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449601 2.686445 3.765763 3.750079 39 H 3.734351 3.917317 2.133454 3.576359 4.908109 40 H 5.159647 5.044413 3.426063 5.647457 6.479547 41 H 5.603601 5.735985 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751937 6.230061 5.527929 43 H 4.948928 5.362884 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037705 45 H 6.334190 6.887164 8.583433 6.863135 4.839232 46 H 4.579983 5.212824 6.172641 4.622207 3.727300 47 H 8.291493 8.764134 10.409931 8.611921 6.866478 48 H 7.059678 7.540791 8.549417 6.971527 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401574 4.185864 6.868535 4.128863 4.805669 22 C 6.651429 7.246888 1.368359 8.006980 8.521082 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910272 7.745734 1.475051 9.257623 9.116913 25 C 4.533772 4.154337 7.383663 5.130474 4.786729 26 C 9.125239 9.106560 2.508087 10.486774 10.473623 27 C 8.098393 7.515914 2.484280 9.394702 8.888343 28 C 10.321112 10.100863 3.778926 11.674092 11.479331 29 C 9.421831 8.687401 3.763702 10.699805 10.047164 30 C 10.453332 9.913214 4.266680 11.770258 11.286010 31 C 11.807314 11.138913 5.704640 13.108807 12.500364 32 H 2.765819 3.845698 4.315069 3.985494 4.810491 33 H 4.123063 4.471046 3.658279 5.449168 5.722675 34 H 2.942119 4.210393 4.678882 4.230089 5.210258 35 H 4.552804 3.775087 4.070736 5.569208 4.934504 36 H 3.383028 2.957977 5.335179 4.158119 3.802929 37 H 4.575412 4.589124 4.290356 5.533028 5.540166 38 H 3.962986 2.852510 4.917308 5.013086 4.166520 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334822 4.693989 7.093394 3.996992 5.205247 43 H 7.566887 8.281934 2.213609 8.913900 9.544527 44 H 5.408044 4.673707 8.124526 5.877132 5.189389 45 H 9.248785 9.498285 2.735457 10.613618 10.840177 46 H 7.329499 6.550652 2.673134 8.580927 7.912126 47 H 11.257254 11.134345 4.655281 12.619151 12.511485 48 H 9.760969 8.771230 4.633783 10.983298 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756779 8.825574 0.000000 24 C 7.932678 2.536755 9.768172 0.000000 25 C 2.091380 7.701580 5.218109 8.161562 0.000000 26 C 9.016670 3.022848 11.071965 1.401331 9.327133 27 C 8.097796 3.766681 9.713785 1.400830 7.978485 28 C 10.092642 4.404630 12.174687 2.421930 10.200875 29 C 9.278349 4.948055 10.948607 2.421956 8.979579 30 C 10.209996 5.203199 12.118232 2.791769 10.042164 31 C 11.472178 6.616985 13.395276 4.229745 11.160896 32 H 4.769909 4.230657 4.837884 5.697189 5.924883 33 H 3.245938 3.816539 6.102168 4.690375 3.888578 34 H 2.642890 4.443047 5.188466 5.969793 4.134629 35 H 6.321153 4.869411 5.695638 4.862479 6.510621 36 H 5.984879 5.798557 4.303491 6.374873 6.461486 37 H 6.875292 4.678243 5.931024 5.331011 7.535735 38 H 3.771039 5.621900 5.057839 5.622010 3.251371 39 H 4.681265 7.217045 3.372359 7.354214 4.239323 40 H 4.580726 8.523531 2.163012 9.986192 5.828809 41 H 5.642692 9.388619 2.141469 9.781371 5.301363 42 H 1.081183 6.860309 4.882245 8.271682 3.152296 43 H 7.556099 1.079913 9.796089 2.941721 8.487499 44 H 3.135697 8.551158 5.751586 8.773869 1.080495 45 H 9.161688 2.727299 11.317065 2.161939 9.694092 46 H 7.452195 4.030750 8.802837 2.146602 7.216515 47 H 10.967293 5.068587 13.169403 3.406316 11.137820 48 H 9.607285 5.890285 11.100386 3.406659 9.083403 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805646 6.152134 8.075718 7.531140 8.391601 33 H 5.790988 4.968577 6.890032 6.212767 7.070307 34 H 7.000878 6.436923 8.233031 7.758098 8.565615 35 H 6.182792 4.661246 7.123085 5.844524 6.977053 36 H 7.650678 6.348475 8.708108 7.583882 8.677943 37 H 6.461639 5.534606 7.555180 6.775296 7.690757 38 H 6.961043 5.265435 7.823487 6.355171 7.558995 39 H 8.745025 6.945282 9.631398 8.024837 9.310713 40 H 11.157124 10.230000 12.392813 11.561937 12.577264 41 H 11.162604 9.422451 12.094641 10.502259 11.793786 42 H 9.285905 8.598241 10.441542 9.833521 10.689262 43 H 2.916428 4.304156 4.247114 5.302388 5.277117 44 H 9.946131 8.446792 10.719036 9.338890 10.440372 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395843 3.329840 0.000000 34 H 9.944251 2.562700 1.782589 0.000000 35 H 8.225638 3.061660 4.268080 4.699101 0.000000 36 H 9.962444 2.502749 4.747445 4.522409 1.777525 37 H 9.003358 2.488264 4.908823 4.831631 1.774765 38 H 8.739348 4.038688 2.567066 3.506802 3.449902 39 H 10.467696 4.299874 4.513669 4.670839 3.444432 40 H 13.942306 4.520557 6.127527 4.696458 6.455530 41 H 12.944043 5.784581 6.577340 6.217747 5.485589 42 H 11.998167 4.678497 3.636798 2.534850 6.706994 43 H 6.619229 5.166829 4.631543 5.204889 5.932005 44 H 11.470956 6.865011 4.778153 5.186414 7.124644 45 H 4.587409 6.826096 5.996138 7.005277 6.638274 46 H 4.600929 5.591819 4.464524 5.936785 3.820769 47 H 2.674192 8.951261 7.785062 9.073332 8.137840 48 H 2.673170 8.067460 6.698151 8.297871 6.072938 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093392 4.631364 2.391058 0.000000 40 H 4.977864 6.202296 5.988740 4.955757 0.000000 41 H 4.459626 6.229435 4.725965 2.502005 4.297544 42 H 6.205805 6.991654 4.582241 5.346676 4.211619 43 H 6.842896 5.655459 6.600185 8.272002 9.364275 44 H 7.148119 8.296824 3.768505 4.600378 6.604090 45 H 7.950605 6.661358 7.481471 9.248903 11.196145 46 H 5.532088 4.945065 4.343799 5.923242 9.467857 47 H 9.688506 8.460767 8.857900 10.691064 13.300758 48 H 7.839202 7.198984 6.447397 8.003398 11.901990 41 42 43 44 45 41 H 0.000000 42 H 6.128393 0.000000 43 H 10.430951 7.511404 0.000000 44 H 5.504398 4.168696 9.340383 0.000000 45 H 11.600736 9.309129 2.267572 10.392392 0.000000 46 H 8.400483 8.019995 4.773721 7.653242 4.295278 47 H 13.147815 11.269408 4.703293 11.666461 2.461429 48 H 10.446672 10.253011 6.322237 9.328171 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550190285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 5.02D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000745 -0.000003168 -0.000002005 2 9 0.000000461 -0.000002407 -0.000000201 3 9 -0.000000308 0.000001286 0.000000515 4 8 -0.000000326 0.000001405 0.000000641 5 7 -0.000000066 -0.000001125 0.000003080 6 7 0.000000108 -0.000000167 -0.000001610 7 7 -0.000000251 0.000000118 0.000003932 8 7 -0.000000100 -0.000001253 0.000005220 9 7 -0.000000434 0.000002805 -0.000000945 10 6 -0.000000050 -0.000000002 0.000000283 11 6 0.000000197 -0.000000421 -0.000001566 12 6 0.000000168 -0.000001360 0.000001437 13 6 -0.000000149 0.000000341 0.000000286 14 6 -0.000000031 0.000001018 -0.000002763 15 6 0.000000264 -0.000001109 -0.000001594 16 6 0.000000232 -0.000000849 0.000000042 17 6 -0.000000350 0.000001903 0.000000686 18 6 0.000000354 -0.000001145 -0.000001587 19 6 0.000000111 -0.000000590 0.000000189 20 6 -0.000000451 0.000002256 0.000000645 21 6 0.000000275 -0.000002034 0.000003879 22 6 0.000000620 -0.000002783 -0.000001855 23 6 -0.000000210 0.000000973 0.000000454 24 6 0.000000132 -0.000000316 -0.000001543 25 6 -0.000000386 0.000000173 0.000005211 26 6 0.000000376 -0.000001221 -0.000001912 27 6 -0.000000188 0.000001403 -0.000000999 28 6 0.000000201 -0.000000370 -0.000001898 29 6 -0.000000250 0.000002196 -0.000000752 30 6 -0.000000072 0.000001311 -0.000001259 31 6 -0.000000540 0.000002011 -0.000001003 32 1 0.000000405 -0.000001432 -0.000001961 33 1 0.000000168 -0.000001434 0.000001590 34 1 0.000000438 -0.000002588 0.000000992 35 1 -0.000000230 0.000002000 -0.000002401 36 1 -0.000000102 0.000001484 -0.000002717 37 1 0.000000123 0.000000666 -0.000004030 38 1 -0.000000393 0.000001539 0.000001865 39 1 -0.000000609 0.000002889 0.000000769 40 1 0.000000301 -0.000001593 -0.000000025 41 1 -0.000000728 0.000003473 0.000000904 42 1 0.000000375 -0.000003121 0.000003380 43 1 0.000000836 -0.000003733 -0.000002018 44 1 -0.000000577 0.000001029 0.000006156 45 1 0.000000594 -0.000002438 -0.000002358 46 1 -0.000000350 0.000001992 -0.000000684 47 1 0.000000301 -0.000001033 -0.000002072 48 1 -0.000000637 0.000003419 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006156 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000094 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= 3.00D-11 DEPred=-2.05D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 8.18D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.37811124D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20062 0.79938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 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1.89562 A36 1.98876 0.00000 0.00000 -0.00000 0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 0.00000 0.00000 2.12737 A43 2.06327 0.00000 -0.00000 0.00000 -0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 -0.00000 0.00000 2.00342 A46 2.07627 0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 -0.00000 0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 -0.00000 0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 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0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D81 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D82 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D85 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D86 -3.12657 0.00000 0.00000 0.00000 0.00000 -3.12657 D87 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95678 0.00000 0.00000 -0.00000 0.00000 -2.95677 D90 0.18490 0.00000 0.00000 -0.00000 0.00000 0.18490 D91 0.19305 0.00000 0.00000 0.00000 0.00000 0.19305 D92 -2.94846 0.00000 0.00000 0.00000 0.00000 -2.94846 D93 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D94 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02122 0.00000 0.00000 0.00000 0.00000 0.02122 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 -0.00000 0.00000 -3.12045 D105 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D108 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12428 0.00000 -0.00000 0.00000 -0.00000 3.12428 D112 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.206058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551641 2.612938 2 9 0 -3.555109 -0.922835 1.741012 3 9 0 -6.939247 -0.986339 -1.489718 4 8 0 -0.783659 0.305918 -1.222764 5 7 0 -2.202677 2.004549 0.783920 6 7 0 1.568936 -1.037418 0.238783 7 7 0 -1.993813 2.742347 -0.326003 8 7 0 -3.828375 3.466515 0.764730 9 7 0 8.696025 0.782022 -1.730462 10 6 0 -1.506525 -0.179899 -0.117315 11 6 0 -0.867710 -1.538429 0.290341 12 6 0 -1.386807 0.833840 1.046064 13 6 0 -2.976338 -0.397631 -0.489752 14 6 0 -0.783178 -2.491307 -0.904685 15 6 0 0.498406 -1.350263 0.899351 16 6 0 -3.934561 -0.763553 0.453676 17 6 0 -3.420666 -0.238445 -1.802996 18 6 0 2.668660 -0.933046 1.066938 19 6 0 -5.270121 -0.967449 0.153946 20 6 0 -4.752571 -0.434074 -2.157539 21 6 0 -3.305275 2.438795 1.412669 22 6 0 2.415553 -1.174315 2.389864 23 6 0 -5.652253 -0.795295 -1.167888 24 6 0 3.973400 -0.574191 0.479866 25 6 0 -2.992473 3.607963 -0.292931 26 6 0 5.157644 -0.666596 1.223342 27 6 0 4.033536 -0.131473 -0.847805 28 6 0 6.374789 -0.316640 0.660816 29 6 0 5.246271 0.219488 -1.421645 30 6 0 6.420277 0.128609 -0.665927 31 6 0 7.680877 0.490541 -1.255560 32 1 0 -1.519936 -1.970050 1.056752 33 1 0 -0.342315 1.143734 1.130191 34 1 0 -1.717429 0.407327 1.992971 35 1 0 -0.124239 -2.073163 -1.666327 36 1 0 -1.773016 -2.650699 -1.338331 37 1 0 -0.383641 -3.455777 -0.584256 38 1 0 -1.025748 1.241067 -1.342313 39 1 0 -2.695429 0.037674 -2.559347 40 1 0 -5.980281 -1.247183 0.921804 41 1 0 -5.094454 -0.311510 -3.178038 42 1 0 -3.673204 1.985809 2.322828 43 1 0 3.094755 -1.143882 3.228894 44 1 0 -3.114156 4.364739 -1.054477 45 1 0 5.135021 -1.025705 2.246431 46 1 0 3.116523 -0.064276 -1.421094 47 1 0 7.289133 -0.391332 1.238461 48 1 0 5.289858 0.564293 -2.448634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531799 4.239663 6.295432 0.000000 5 N 4.975171 3.363729 6.045654 2.987598 0.000000 6 N 2.561259 5.340942 8.682137 3.078209 4.876044 7 N 5.885870 4.488180 6.301956 2.864410 1.349036 8 N 7.044482 4.504908 5.881154 4.817656 2.186460 9 N 9.345425 12.847099 15.736797 9.505200 11.251595 10 C 3.802649 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115368 6.351140 2.387083 3.818174 12 C 3.569611 2.875829 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953382 4.140461 6.364305 2.815252 5.007902 15 C 1.744671 4.161979 7.820408 2.981610 4.308589 16 C 5.224516 1.351514 3.585325 3.725909 3.281900 17 C 6.219247 3.611988 3.610803 2.754416 3.634096 18 C 2.535090 6.260174 9.942395 4.323919 5.695568 19 C 6.535734 2.337101 2.342642 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593585 21 C 5.819576 3.386855 5.775911 4.225308 1.341499 22 C 1.715362 6.011078 10.129106 5.047488 5.832006 23 C 7.479775 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641367 11.096621 5.128660 6.699722 25 C 7.008937 4.998161 6.173891 4.080068 2.086701 26 C 4.698799 8.731879 12.401520 6.498330 7.842349 27 C 4.972764 8.057032 11.024737 4.851523 6.790837 28 C 6.074041 10.006856 13.503217 7.428245 8.886844 29 C 6.290234 9.421867 12.245223 6.033827 7.971059 30 C 6.756131 10.315387 13.431255 7.227599 8.942961 31 C 8.189866 11.714284 14.696395 8.466612 10.204722 32 H 2.789599 2.388891 6.068042 3.304289 4.042031 33 H 3.266863 3.868573 7.410847 2.536359 2.078907 34 H 3.216429 2.282516 6.429527 3.350099 2.061162 35 H 4.400105 4.970320 6.903384 2.508308 5.191469 36 H 4.818936 3.955215 5.429822 3.119899 5.134189 37 H 3.892193 4.677700 7.063565 3.836412 5.915738 38 H 5.159643 4.537293 6.320802 0.973346 2.547338 39 H 6.418621 4.489401 4.494742 2.348036 3.910094 40 H 6.953092 2.580265 2.608275 5.832339 4.986288 41 H 8.325533 5.190410 2.590189 4.773601 5.424353 42 H 5.676767 2.968614 5.834056 4.872651 2.128624 43 H 2.451552 6.817869 11.089243 6.079578 6.629729 44 H 7.964950 5.997302 6.592025 4.683328 3.127458 45 H 4.424565 8.705423 12.639158 6.988513 8.072373 46 H 4.904320 7.432813 10.098189 3.922728 6.118498 47 H 6.775133 10.868884 14.499786 8.468398 9.800068 48 H 7.116334 9.899400 12.364262 6.201380 8.286243 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958468 13.049639 0.000000 10 C 3.212569 2.969937 4.411953 10.373984 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590226 2.427638 3.601581 10.458264 1.547724 13 C 4.647537 3.294181 4.151062 11.797245 1.531818 14 C 2.992282 5.402930 6.896073 10.062399 2.546721 15 C 1.296247 4.945918 6.476149 8.869245 2.534385 16 C 5.514495 4.082369 4.242818 12.910885 2.561648 17 C 5.450078 3.619744 4.526166 12.159803 2.551252 18 C 1.380626 6.098152 7.852321 6.862654 4.404754 19 C 6.839941 4.972639 4.702311 14.200876 3.854669 20 C 6.787328 4.588564 4.960684 13.510218 3.842386 21 C 6.100820 2.198877 1.322750 12.516204 3.526176 22 C 2.315741 6.492972 7.947642 7.762001 4.759990 23 C 7.360904 5.158282 5.022407 14.445674 4.320819 24 C 2.460518 6.874335 8.790686 5.387768 5.526452 25 C 6.532131 1.322009 1.355502 12.110880 4.072688 26 C 3.739745 8.072466 9.901590 4.831520 6.815085 27 C 2.841771 6.697765 8.795194 4.832428 5.588223 28 C 4.877895 8.964637 10.882446 3.509046 7.920814 29 C 4.226065 7.744938 9.882946 3.508934 6.889197 30 C 5.070861 8.817261 10.873053 2.595999 7.951751 31 C 6.474839 9.976690 12.058229 1.158023 9.281888 32 H 3.328664 4.933889 5.913579 10.941129 2.140853 33 H 3.033960 2.720939 4.204937 9.487136 2.159551 34 H 3.995580 3.302476 3.914499 11.065458 2.200596 35 H 2.751191 5.336751 7.093567 9.271097 2.809733 36 H 4.032196 5.491677 6.787318 11.024434 2.768890 37 H 3.215340 6.409064 7.848827 10.085289 3.494321 38 H 3.797860 2.055208 4.152947 9.740341 1.936727 39 H 5.212500 3.577059 4.908158 11.445799 2.724767 40 H 7.582954 5.776271 5.184045 15.051450 4.715226 41 H 7.523455 5.203280 5.605519 13.909299 4.717900 42 H 6.400248 3.226300 2.155049 13.071958 3.916515 43 H 3.358605 7.323496 8.675114 7.725189 5.770455 44 H 7.265478 2.101903 2.150913 12.360145 4.910854 45 H 4.092402 8.463800 10.134987 5.635982 7.100199 46 H 2.469255 5.932276 8.091720 5.651793 4.804767 47 H 5.842726 9.921723 11.777369 3.488639 8.902047 48 H 4.861373 7.893120 10.094096 3.487858 7.223551 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060327 0.000000 15 C 1.507505 2.888919 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842069 4.493779 17 C 3.548183 3.661082 1.395485 3.583112 4.888553 18 C 3.670900 4.423701 5.880133 4.269738 2.216339 19 C 4.441379 4.372716 2.449588 4.855461 5.829073 20 C 4.722697 4.816539 2.436769 4.643052 6.144651 21 C 4.797881 2.528004 3.431140 6.003084 5.393371 22 C 3.914127 4.505156 6.161812 4.777071 2.434757 23 C 5.056732 5.074416 2.789001 5.162714 6.512455 24 C 4.939840 5.570902 7.019273 5.312001 3.585225 25 C 5.598230 3.473735 4.010459 6.515852 6.179950 26 C 6.159178 6.716589 8.316772 6.568976 4.720261 27 C 5.224663 5.822258 7.024057 5.364027 4.127365 28 C 7.354169 7.855851 9.421993 7.643067 5.971361 29 C 6.588013 7.103853 8.298226 6.630981 5.513017 30 C 7.537122 8.023641 9.412987 7.668815 6.301246 31 C 8.921035 9.361529 10.721546 8.980799 7.721404 32 H 1.095026 2.807069 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641991 34 H 2.721569 1.089888 2.897710 4.203727 3.032335 35 H 2.160379 4.171547 3.510870 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227402 2.449601 2.686445 3.765763 3.750079 39 H 3.734351 3.917316 2.133453 3.576360 4.908110 40 H 5.159647 5.044413 3.426063 5.647459 6.479546 41 H 5.603602 5.735984 3.423553 5.339171 6.998871 42 H 4.941868 2.860904 3.751935 6.230061 5.527929 43 H 4.948928 5.362884 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797715 7.243015 7.037705 45 H 6.334189 6.887164 8.583433 6.863134 4.839232 46 H 4.579983 5.212817 6.172640 4.622211 3.727300 47 H 8.291493 8.764132 10.409931 8.611921 6.866478 48 H 7.059678 7.540784 8.549415 6.971530 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633803 6.767488 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401573 4.185862 6.868533 4.128862 4.805667 22 C 6.651428 7.246888 1.368359 8.006980 8.521082 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910271 7.745734 1.475051 9.257622 9.116913 25 C 4.533773 4.154336 7.383660 5.130475 4.786729 26 C 9.125238 9.106561 2.508087 10.486773 10.473623 27 C 8.098391 7.515914 2.484280 9.394701 8.888343 28 C 10.321111 10.100863 3.778926 11.674091 11.479332 29 C 9.421829 8.687401 3.763702 10.699804 10.047164 30 C 10.453330 9.913214 4.266680 11.770257 11.286011 31 C 11.807312 11.138913 5.704639 13.108806 12.500364 32 H 2.765818 3.845698 4.315069 3.985494 4.810491 33 H 4.123063 4.471046 3.658276 5.449168 5.722675 34 H 2.942118 4.210393 4.678880 4.230088 5.210257 35 H 4.552806 3.775089 4.070736 5.569210 4.934507 36 H 3.383029 2.957978 5.335179 4.158121 3.802931 37 H 4.575413 4.589125 4.290357 5.533029 5.540168 38 H 3.962987 2.852511 4.917307 5.013086 4.166521 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655861 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334821 4.693986 7.093393 3.996990 5.205243 43 H 7.566886 8.281935 2.213608 8.913899 9.544528 44 H 5.408046 4.673707 8.124524 5.877134 5.189389 45 H 9.248784 9.498286 2.735457 10.613618 10.840178 46 H 7.329498 6.550652 2.673134 8.580925 7.912126 47 H 11.257253 11.134345 4.655281 12.619151 12.511486 48 H 9.760967 8.771229 4.633783 10.983297 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756777 8.825574 0.000000 24 C 7.932674 2.536755 9.768172 0.000000 25 C 2.091380 7.701579 5.218109 8.161557 0.000000 26 C 9.016668 3.022849 11.071966 1.401331 9.327130 27 C 8.097788 3.766681 9.713785 1.400830 7.978476 28 C 10.092639 4.404630 12.174687 2.421930 10.200870 29 C 9.278340 4.948055 10.948607 2.421956 8.979569 30 C 10.209990 5.203199 12.118232 2.791769 10.042156 31 C 11.472170 6.616985 13.395276 4.229745 11.160886 32 H 4.769909 4.230657 4.837884 5.697189 5.924884 33 H 3.245938 3.816538 6.102168 4.690371 3.888578 34 H 2.642890 4.443046 5.188465 5.969791 4.134629 35 H 6.321153 4.869411 5.695641 4.862480 6.510620 36 H 5.984879 5.798557 4.303494 6.374874 6.461486 37 H 6.875292 4.678243 5.931025 5.331013 7.535735 38 H 3.771038 5.621901 5.057840 5.622008 3.251371 39 H 4.681262 7.217046 3.372359 7.354215 4.239322 40 H 4.580726 8.523529 2.163012 9.986190 5.828810 41 H 5.642688 9.388620 2.141469 9.781372 5.301362 42 H 1.081183 6.860310 4.882241 8.271678 3.152296 43 H 7.556099 1.079913 9.796089 2.941721 8.487498 44 H 3.135697 8.551157 5.751587 8.773864 1.080495 45 H 9.161688 2.727300 11.317065 2.161939 9.694091 46 H 7.452186 4.030750 8.802837 2.146602 7.216504 47 H 10.967291 5.068587 13.169403 3.406316 11.137817 48 H 9.607275 5.890284 11.100386 3.406658 9.083391 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805646 6.152134 8.075718 7.531141 8.391601 33 H 5.790986 4.968570 6.890028 6.212760 7.070301 34 H 7.000877 6.436918 8.233029 7.758092 8.565610 35 H 6.182791 4.661248 7.123085 5.844527 6.977054 36 H 7.650678 6.348477 8.708108 7.583884 8.677944 37 H 6.461640 5.534610 7.555182 6.775301 7.690760 38 H 6.961042 5.265431 7.823485 6.355166 7.558991 39 H 8.745026 6.945283 9.631399 8.024837 9.310714 40 H 11.157123 10.229998 12.392812 11.561935 12.577263 41 H 11.162605 9.422452 12.094642 10.502260 11.793788 42 H 9.285904 8.598235 10.441539 9.833514 10.689257 43 H 2.916428 4.304156 4.247114 5.302387 5.277117 44 H 9.946128 8.446783 10.719031 9.338878 10.440363 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395837 3.329841 0.000000 34 H 9.944246 2.562701 1.782589 0.000000 35 H 8.225639 3.061660 4.268079 4.699101 0.000000 36 H 9.962446 2.502749 4.747445 4.522409 1.777525 37 H 9.003362 2.488264 4.908823 4.831632 1.774765 38 H 8.739344 4.038688 2.567066 3.506802 3.449901 39 H 10.467697 4.299873 4.513669 4.670838 3.444435 40 H 13.942304 4.520556 6.127526 4.696457 6.455532 41 H 12.944045 5.784581 6.577340 6.217745 5.485593 42 H 11.998160 4.678498 3.636798 2.534850 6.706994 43 H 6.619228 5.166829 4.631543 5.204889 5.932004 44 H 11.470945 6.865011 4.778153 5.186414 7.124643 45 H 4.587409 6.826096 5.996138 7.005277 6.638273 46 H 4.600929 5.591820 4.464516 5.936779 3.820773 47 H 2.674192 8.951261 7.785059 9.073330 8.137840 48 H 2.673170 8.067460 6.698142 8.297865 6.072942 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800759 0.000000 39 H 3.093392 4.631365 2.391059 0.000000 40 H 4.977866 6.202297 5.988741 4.955757 0.000000 41 H 4.459628 6.229436 4.725965 2.502005 4.297544 42 H 6.205805 6.991654 4.582240 5.346673 4.211617 43 H 6.842896 5.655459 6.600186 8.272003 9.364273 44 H 7.148119 8.296824 3.768504 4.600376 6.604092 45 H 7.950604 6.661357 7.481471 9.248904 11.196144 46 H 5.532091 4.945072 4.343793 5.923243 9.467856 47 H 9.688506 8.460768 8.857899 10.691065 13.300756 48 H 7.839205 7.198990 6.447390 8.003398 11.901989 41 42 43 44 45 41 H 0.000000 42 H 6.128389 0.000000 43 H 10.430952 7.511404 0.000000 44 H 5.504398 4.168696 9.340383 0.000000 45 H 11.600737 9.309130 2.267573 10.392392 0.000000 46 H 8.400484 8.019987 4.773721 7.653231 4.295278 47 H 13.147816 11.269405 4.703293 11.666456 2.461429 48 H 10.446674 10.253001 6.322236 9.328156 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7551407245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1284 585. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000719 -0.000003137 -0.000001916 2 9 0.000000475 -0.000002421 -0.000000178 3 9 -0.000000244 0.000001267 0.000000509 4 8 -0.000000298 0.000001414 0.000000655 5 7 0.000000031 -0.000001142 0.000003020 6 7 0.000000107 -0.000000219 -0.000001538 7 7 -0.000000281 0.000000259 0.000003871 8 7 -0.000000070 -0.000001238 0.000005238 9 7 -0.000000510 0.000002718 -0.000000937 10 6 0.000000013 0.000000025 0.000000228 11 6 0.000000194 -0.000000461 -0.000001584 12 6 0.000000182 -0.000001426 0.000001452 13 6 -0.000000043 0.000000368 0.000000338 14 6 -0.000000021 0.000001035 -0.000002762 15 6 0.000000399 -0.000001055 -0.000001694 16 6 0.000000121 -0.000000887 0.000000131 17 6 -0.000000440 0.000001934 0.000000545 18 6 0.000000263 -0.000001136 -0.000001688 19 6 0.000000085 -0.000000613 0.000000118 20 6 -0.000000483 0.000002249 0.000000687 21 6 0.000000099 -0.000001986 0.000003907 22 6 0.000000630 -0.000002756 -0.000001864 23 6 -0.000000204 0.000000984 0.000000456 24 6 0.000000192 -0.000000299 -0.000001503 25 6 -0.000000331 0.000000070 0.000005229 26 6 0.000000293 -0.000001128 -0.000001905 27 6 -0.000000213 0.000001317 -0.000000971 28 6 0.000000144 -0.000000397 -0.000001646 29 6 -0.000000456 0.000002121 -0.000000901 30 6 -0.000000231 0.000001254 -0.000001190 31 6 -0.000000108 0.000002176 -0.000001179 32 1 0.000000373 -0.000001438 -0.000001939 33 1 0.000000174 -0.000001427 0.000001582 34 1 0.000000423 -0.000002606 0.000001026 35 1 -0.000000235 0.000002008 -0.000002394 36 1 -0.000000122 0.000001478 -0.000002724 37 1 0.000000123 0.000000670 -0.000004030 38 1 -0.000000417 0.000001539 0.000001877 39 1 -0.000000594 0.000002907 0.000000772 40 1 0.000000315 -0.000001603 -0.000000032 41 1 -0.000000710 0.000003476 0.000000917 42 1 0.000000378 -0.000003150 0.000003404 43 1 0.000000830 -0.000003737 -0.000002006 44 1 -0.000000578 0.000001024 0.000006175 45 1 0.000000602 -0.000002380 -0.000002360 46 1 -0.000000319 0.000001960 -0.000000690 47 1 0.000000344 -0.000000992 -0.000002062 48 1 -0.000000601 0.000003384 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000024 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= -5.14D-11 DEPred=-7.21D-12 R= 7.13D+00 Trust test= 7.13D+00 RLast= 8.96D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.68791597D-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= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93965 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87170 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 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2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 -0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A71 2.07702 -0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 -0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 0.00000 0.00000 -3.12045 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12428 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.748284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551625 2.612942 2 9 0 -3.555112 -0.922828 1.741012 3 9 0 -6.939242 -0.986353 -1.489728 4 8 0 -0.783658 0.305923 -1.222762 5 7 0 -2.202685 2.004551 0.783921 6 7 0 1.568937 -1.037415 0.238783 7 7 0 -1.993828 2.742347 -0.326005 8 7 0 -3.828384 3.466517 0.764738 9 7 0 8.696031 0.782004 -1.730466 10 6 0 -1.506526 -0.179895 -0.117314 11 6 0 -0.867708 -1.538423 0.290344 12 6 0 -1.386811 0.833844 1.046065 13 6 0 -2.976337 -0.397630 -0.489753 14 6 0 -0.783176 -2.491303 -0.904681 15 6 0 0.498407 -1.350255 0.899353 16 6 0 -3.934561 -0.763551 0.453674 17 6 0 -3.420663 -0.238451 -1.802999 18 6 0 2.668662 -0.933040 1.066939 19 6 0 -5.270121 -0.967452 0.153941 20 6 0 -4.752565 -0.434085 -2.157545 21 6 0 -3.305279 2.438799 1.412677 22 6 0 2.415554 -1.174301 2.389866 23 6 0 -5.652249 -0.795305 -1.167895 24 6 0 3.973402 -0.574190 0.479866 25 6 0 -2.992488 3.607963 -0.292928 26 6 0 5.157648 -0.666617 1.223335 27 6 0 4.033536 -0.131455 -0.847800 28 6 0 6.374795 -0.316665 0.660808 29 6 0 5.246272 0.219502 -1.421640 30 6 0 6.420280 0.128601 -0.665929 31 6 0 7.680882 0.490527 -1.255563 32 1 0 -1.519934 -1.970044 1.056756 33 1 0 -0.342319 1.143742 1.130191 34 1 0 -1.717431 0.407331 1.992972 35 1 0 -0.124240 -2.073158 -1.666325 36 1 0 -1.773014 -2.650699 -1.338324 37 1 0 -0.383636 -3.455772 -0.584251 38 1 0 -1.025753 1.241070 -1.342313 39 1 0 -2.695424 0.037666 -2.559350 40 1 0 -5.980282 -1.247186 0.921798 41 1 0 -5.094446 -0.311526 -3.178045 42 1 0 -3.673202 1.985815 2.322839 43 1 0 3.094755 -1.143863 3.228896 44 1 0 -3.114176 4.364736 -1.054476 45 1 0 5.135027 -1.025741 2.246419 46 1 0 3.116522 -0.064241 -1.421084 47 1 0 7.289141 -0.391375 1.238448 48 1 0 5.289858 0.564321 -2.448626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444230 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531796 4.239663 6.295431 0.000000 5 N 4.975166 3.363723 6.045656 2.987599 0.000000 6 N 2.561260 5.340946 8.682135 3.078210 4.876050 7 N 5.885867 4.488170 6.301950 2.864410 1.349036 8 N 7.044476 4.504901 5.881165 4.817661 2.186460 9 N 9.345425 12.847105 15.736797 9.505205 11.251612 10 C 3.802647 2.863919 5.661122 1.407328 2.463467 11 C 2.834568 3.115371 6.351138 2.387083 3.818174 12 C 3.569607 2.875827 6.369683 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140463 6.364299 2.815253 5.007903 15 C 1.744671 4.161983 7.820407 2.981609 4.308590 16 C 5.224517 1.351514 3.585325 3.725909 3.281897 17 C 6.219245 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260179 9.942394 4.323919 5.695574 19 C 6.535735 2.337101 2.342641 4.862627 4.317272 20 C 7.373148 4.107494 2.352134 4.144111 4.593589 21 C 5.819569 3.386850 5.775925 4.225312 1.341499 22 C 1.715362 6.011082 10.129106 5.047485 5.832006 23 C 7.479775 3.588312 1.340308 4.991882 4.852656 24 C 3.981171 7.641372 11.096620 5.128661 6.699732 25 C 7.008933 4.998152 6.173892 4.080071 2.086701 26 C 4.698798 8.731886 12.401520 6.498335 7.842368 27 C 4.972763 8.057035 11.024735 4.851522 6.790839 28 C 6.074041 10.006864 13.503216 7.428250 8.886864 29 C 6.290233 9.421871 12.245222 6.033828 7.971064 30 C 6.756130 10.315393 13.431255 7.227603 8.942974 31 C 8.189865 11.714291 14.696395 8.466617 10.204737 32 H 2.789599 2.388895 6.068041 3.304290 4.042029 33 H 3.266859 3.868573 7.410848 2.536357 2.078907 34 H 3.216424 2.282516 6.429531 3.350099 2.061162 35 H 4.400108 4.970321 6.903375 2.508308 5.191469 36 H 4.818937 3.955215 5.429814 3.119903 5.134189 37 H 3.892196 4.677704 7.063560 3.836413 5.915738 38 H 5.159641 4.537290 6.320799 0.973346 2.547340 39 H 6.418618 4.489401 4.494741 2.348037 3.910101 40 H 6.953095 2.580265 2.608275 5.832339 4.986285 41 H 8.325530 5.190410 2.590189 4.773601 5.424359 42 H 5.676758 2.968614 5.834078 4.872657 2.128624 43 H 2.451552 6.817873 11.089244 6.079575 6.629728 44 H 7.964947 5.997292 6.592021 4.683332 3.127457 45 H 4.424564 8.705432 12.639158 6.988517 8.072396 46 H 4.904319 7.432814 10.098187 3.922723 6.118489 47 H 6.775133 10.868893 14.499787 8.468404 9.800093 48 H 7.116334 9.899402 12.364261 6.201380 8.286243 6 7 8 9 10 6 N 0.000000 7 N 5.224833 0.000000 8 N 7.049334 2.253827 0.000000 9 N 7.614702 10.958491 13.049659 0.000000 10 C 3.212572 2.969935 4.411957 10.373990 0.000000 11 C 2.488154 4.469119 5.834387 10.046549 1.555593 12 C 3.590231 2.427639 3.601581 10.458275 1.547724 13 C 4.647538 3.294175 4.151067 11.797249 1.531818 14 C 2.992280 5.402928 6.896076 10.062397 2.546721 15 C 1.296247 4.945920 6.476151 8.869245 2.534385 16 C 5.514497 4.082360 4.242818 12.910889 2.561648 17 C 5.450076 3.619741 4.526179 12.159805 2.551252 18 C 1.380626 6.098161 7.852326 6.862654 4.404755 19 C 6.839942 4.972630 4.702314 14.200879 3.854669 20 C 6.787326 4.588561 4.960700 13.510218 3.842386 21 C 6.100826 2.198877 1.322750 12.516219 3.526180 22 C 2.315741 6.492976 7.947641 7.762000 4.759990 23 C 7.360903 5.158275 5.022418 14.445675 4.320819 24 C 2.460518 6.874349 8.790695 5.387768 5.526454 25 C 6.532140 1.322009 1.355502 12.110905 4.072689 26 C 3.739744 8.072490 9.901610 4.831521 6.815090 27 C 2.841773 6.697770 8.795196 4.832428 5.588224 28 C 4.877894 8.964664 10.882468 3.509046 7.920820 29 C 4.226066 7.744947 9.882952 3.508934 6.889199 30 C 5.070861 8.817281 10.873068 2.595999 7.951755 31 C 6.474840 9.976712 12.058247 1.158023 9.281893 32 H 3.328664 4.933886 5.913579 10.941129 2.140853 33 H 3.033967 2.720942 4.204935 9.487148 2.159551 34 H 3.995584 3.302476 3.914498 11.065467 2.200596 35 H 2.751190 5.336751 7.093571 9.271096 2.809732 36 H 4.032195 5.491675 6.787322 11.024433 2.768890 37 H 3.215335 6.409062 7.848830 10.085281 3.494321 38 H 3.797865 2.055209 4.152953 9.740353 1.936726 39 H 5.212497 3.577060 4.908174 11.445799 2.724767 40 H 7.582956 5.776261 5.184045 15.051454 4.715226 41 H 7.523451 5.203278 5.605538 13.909297 4.717900 42 H 6.400252 3.226300 2.155050 13.071969 3.916520 43 H 3.358605 7.323498 8.675110 7.725187 5.770454 44 H 7.265487 2.101903 2.150913 12.360174 4.910854 45 H 4.092399 8.463830 10.135013 5.635983 7.100204 46 H 2.469260 5.932268 8.091711 5.651793 4.804764 47 H 5.842724 9.921756 11.777397 3.488640 8.902054 48 H 4.861376 7.893123 10.094096 3.487858 7.223552 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842067 4.493781 17 C 3.548181 3.661085 1.395485 3.583106 4.888551 18 C 3.670899 4.423706 5.880133 4.269737 2.216339 19 C 4.441379 4.372717 2.449588 4.855458 5.829073 20 C 4.722694 4.816541 2.436769 4.643045 6.144649 21 C 4.797883 2.528004 3.431147 6.003087 5.393372 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056730 5.074418 2.789001 5.162709 6.512455 24 C 4.939840 5.570909 7.019274 5.311999 3.585225 25 C 5.598230 3.473735 4.010458 6.515853 6.179952 26 C 6.159176 6.716603 8.316775 6.568967 4.720260 27 C 5.224666 5.822258 7.024057 5.364032 4.127367 28 C 7.354168 7.855865 9.421996 7.643059 5.971360 29 C 6.588015 7.103856 8.298227 6.630985 5.513018 30 C 7.537122 8.023651 9.412990 7.668813 6.301246 31 C 8.921035 9.361539 10.721549 8.980797 7.721405 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189107 2.641993 34 H 2.721568 1.089888 2.897712 4.203726 3.032334 35 H 2.160379 4.171548 3.510866 1.090479 2.737331 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722551 38 H 3.227403 2.449602 2.686443 3.765764 3.750080 39 H 3.734348 3.917319 2.133454 3.576354 4.908107 40 H 5.159648 5.044413 3.426063 5.647456 6.479548 41 H 5.603598 5.735987 3.423553 5.339163 6.998868 42 H 4.941871 2.860904 3.751947 6.230066 5.527929 43 H 4.948928 5.362883 7.158448 5.825840 3.494337 44 H 6.457743 4.456822 4.797712 7.243016 7.037708 45 H 6.334185 6.887181 8.583437 6.863121 4.839228 46 H 4.579988 5.212810 6.172638 4.622223 3.727302 47 H 8.291490 8.764149 10.409936 8.611911 6.866476 48 H 7.059682 7.540783 8.549416 6.971538 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767486 0.000000 19 C 1.383884 2.789543 7.991184 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401577 4.185876 6.868537 4.128870 4.805683 22 C 6.651430 7.246886 1.368359 8.006981 8.521080 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910274 7.745733 1.475051 9.257624 9.116911 25 C 4.533768 4.154341 7.383668 5.130470 4.786734 26 C 9.125243 9.106561 2.508086 10.486776 10.473622 27 C 8.098392 7.515912 2.484280 9.394701 8.888341 28 C 10.321116 10.100864 3.778926 11.674095 11.479331 29 C 9.421831 8.687400 3.763702 10.699805 10.047163 30 C 10.453334 9.913214 4.266680 11.770259 11.286010 31 C 11.807317 11.138913 5.704640 13.108809 12.500364 32 H 2.765820 3.845696 4.315069 3.985495 4.810489 33 H 4.123063 4.471047 3.658283 5.449168 5.722676 34 H 2.942121 4.210396 4.678883 4.230091 5.210261 35 H 4.552803 3.775081 4.070737 5.569205 4.934497 36 H 3.383027 2.957973 5.335178 4.158116 3.802923 37 H 4.575413 4.589120 4.290353 5.533027 5.540161 38 H 3.962984 2.852509 4.917311 5.013083 4.166518 39 H 3.354955 1.083641 6.547186 3.873148 2.148448 40 H 2.153605 3.872172 8.655864 1.082675 3.413324 41 H 3.839146 2.167405 8.869725 3.400475 1.083201 42 H 3.334831 4.694004 7.093394 3.997006 5.205265 43 H 7.566888 8.281933 2.213608 8.913901 9.544526 44 H 5.408038 4.673709 8.124533 5.877125 5.189390 45 H 9.248789 9.498286 2.735457 10.613621 10.840177 46 H 7.329497 6.550648 2.673134 8.580925 7.912123 47 H 11.257259 11.134347 4.655281 12.619155 12.511486 48 H 9.760968 8.771228 4.633784 10.983298 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756790 8.825574 0.000000 24 C 7.932681 2.536755 9.768171 0.000000 25 C 2.091380 7.701581 5.218109 8.161570 0.000000 26 C 9.016684 3.022849 11.071966 1.401331 9.327154 27 C 8.097788 3.766679 9.713784 1.400830 7.978480 28 C 10.092656 4.404630 12.174688 2.421930 10.200897 29 C 9.278343 4.948053 10.948606 2.421956 8.979578 30 C 10.210001 5.203198 12.118232 2.791769 10.042176 31 C 11.472184 6.616985 13.395277 4.229745 11.160909 32 H 4.769910 4.230657 4.837883 5.697188 5.924882 33 H 3.245936 3.816539 6.102169 4.690380 3.888579 34 H 2.642890 4.443045 5.188469 5.969795 4.134629 35 H 6.321157 4.869413 5.695633 4.862479 6.510622 36 H 5.984884 5.798557 4.303487 6.374873 6.461487 37 H 6.875295 4.678242 5.931021 5.331008 7.535736 38 H 3.771043 5.621901 5.057837 5.622015 3.251374 39 H 4.681277 7.217042 3.372359 7.354212 4.239331 40 H 4.580730 8.523532 2.163012 9.986193 5.828803 41 H 5.642707 9.388617 2.141469 9.781369 5.301370 42 H 1.081183 6.860304 4.882262 8.271682 3.152297 43 H 7.556094 1.079913 9.796089 2.941720 8.487498 44 H 3.135697 8.551160 5.751583 8.773879 1.080495 45 H 9.161709 2.727302 11.317065 2.161939 9.694121 46 H 7.452176 4.030748 8.802835 2.146602 7.216496 47 H 10.967314 5.068588 13.169405 3.406316 11.137850 48 H 9.607273 5.890282 11.100385 3.406659 9.083393 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805643 6.152136 8.075715 7.531142 8.391601 33 H 5.791004 4.968570 6.890046 6.212762 7.070312 34 H 7.000887 6.436917 8.233040 7.758094 8.565617 35 H 6.182785 4.661255 7.123079 5.844532 6.977054 36 H 7.650671 6.348483 8.708101 7.583889 8.677943 37 H 6.461625 5.534614 7.555167 6.775303 7.690753 38 H 6.961054 5.265433 7.823499 6.355171 7.559001 39 H 8.745025 6.945280 9.631398 8.024835 9.310713 40 H 11.157127 10.230000 12.392816 11.561937 12.577266 41 H 11.162602 9.422449 12.094640 10.502257 11.793785 42 H 9.285915 8.598232 10.441551 9.833514 10.689264 43 H 2.916430 4.304152 4.247115 5.302384 5.277115 44 H 9.946156 8.446789 10.719061 9.338890 10.440386 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395849 3.329841 0.000000 34 H 9.944254 2.562698 1.782589 0.000000 35 H 8.225639 3.061660 4.268080 4.699100 0.000000 36 H 9.962445 2.502748 4.747446 4.522408 1.777525 37 H 9.003355 2.488265 4.908824 4.831631 1.774765 38 H 8.739356 4.038688 2.567067 3.506803 3.449901 39 H 10.467696 4.299872 4.513670 4.670841 3.444425 40 H 13.942308 4.520558 6.127527 4.696460 6.455528 41 H 12.944043 5.784579 6.577341 6.217750 5.485581 42 H 11.998170 4.678499 3.636795 2.534850 6.706998 43 H 6.619227 5.166830 4.631542 5.204887 5.932007 44 H 11.470972 6.865009 4.778154 5.186414 7.124645 45 H 4.587410 6.826090 5.996160 7.005291 6.638262 46 H 4.600929 5.591824 4.464505 5.936772 3.820789 47 H 2.674192 8.951258 7.785081 9.073344 8.137832 48 H 2.673171 8.067464 6.698140 8.297863 6.072951 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962863 4.800760 0.000000 39 H 3.093388 4.631359 2.391058 0.000000 40 H 4.977862 6.202296 5.988737 4.955757 0.000000 41 H 4.459620 6.229428 4.725964 2.502005 4.297544 42 H 6.205811 6.991658 4.582245 5.346691 4.211630 43 H 6.842897 5.655460 6.600186 8.271999 9.364277 44 H 7.148120 8.296825 3.768508 4.600384 6.604082 45 H 7.950591 6.661335 7.481486 9.248903 11.196149 46 H 5.532104 4.945086 4.343787 5.923238 9.467856 47 H 9.688496 8.460749 8.857915 10.691065 13.300762 48 H 7.839214 7.198998 6.447392 8.003396 11.901990 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.430949 7.511396 0.000000 44 H 5.504403 4.168696 9.340383 0.000000 45 H 11.600734 9.309146 2.267580 10.392424 0.000000 46 H 8.400480 8.019977 4.773716 7.653224 4.295278 47 H 13.147814 11.269423 4.703296 11.666494 2.461429 48 H 10.446671 10.252998 6.322232 9.328161 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617514 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7548055965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2355 2248. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000691 -0.000003108 -0.000001965 2 9 0.000000480 -0.000002424 -0.000000229 3 9 -0.000000274 0.000001296 0.000000527 4 8 -0.000000313 0.000001392 0.000000645 5 7 0.000000045 -0.000001120 0.000002988 6 7 0.000000084 -0.000000146 -0.000001487 7 7 -0.000000181 0.000000405 0.000004019 8 7 0.000000010 -0.000001051 0.000005331 9 7 -0.000000447 0.000002790 -0.000000955 10 6 0.000000048 0.000000011 0.000000267 11 6 0.000000153 -0.000000437 -0.000001548 12 6 0.000000177 -0.000001405 0.000001435 13 6 -0.000000073 0.000000360 0.000000306 14 6 -0.000000013 0.000001014 -0.000002772 15 6 0.000000413 -0.000001121 -0.000001715 16 6 0.000000091 -0.000000902 0.000000195 17 6 -0.000000437 0.000001929 0.000000538 18 6 0.000000155 -0.000001086 -0.000001739 19 6 0.000000097 -0.000000603 0.000000103 20 6 -0.000000527 0.000002252 0.000000722 21 6 0.000000016 -0.000002157 0.000003846 22 6 0.000000704 -0.000002870 -0.000001799 23 6 -0.000000162 0.000000967 0.000000425 24 6 0.000000184 -0.000000300 -0.000001520 25 6 -0.000000431 -0.000000151 0.000005072 26 6 0.000000424 -0.000001124 -0.000001872 27 6 -0.000000203 0.000001311 -0.000001045 28 6 0.000000181 -0.000000277 -0.000001873 29 6 -0.000000182 0.000002096 -0.000000772 30 6 -0.000000113 0.000001308 -0.000001250 31 6 -0.000000525 0.000002002 -0.000001001 32 1 0.000000374 -0.000001440 -0.000001948 33 1 0.000000183 -0.000001442 0.000001593 34 1 0.000000420 -0.000002595 0.000001001 35 1 -0.000000230 0.000002009 -0.000002394 36 1 -0.000000108 0.000001480 -0.000002721 37 1 0.000000122 0.000000671 -0.000004028 38 1 -0.000000390 0.000001557 0.000001870 39 1 -0.000000582 0.000002906 0.000000795 40 1 0.000000314 -0.000001599 -0.000000028 41 1 -0.000000709 0.000003489 0.000000920 42 1 0.000000364 -0.000003145 0.000003404 43 1 0.000000842 -0.000003741 -0.000002013 44 1 -0.000000568 0.000001045 0.000006180 45 1 0.000000580 -0.000002364 -0.000002336 46 1 -0.000000343 0.000001927 -0.000000695 47 1 0.000000290 -0.000000962 -0.000002064 48 1 -0.000000629 0.000003352 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001692 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 0.000000041 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= 1.73D-11 DEPred=-2.75D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.44584526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93965 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94091 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 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3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D30 -0.92776 -0.00000 0.00000 0.00000 0.00000 -0.92776 D31 1.22533 -0.00000 0.00000 0.00000 0.00000 1.22533 D32 -3.00830 -0.00000 0.00000 0.00000 0.00000 -3.00830 D33 -2.99383 -0.00000 0.00000 0.00000 0.00000 -2.99383 D34 -0.84075 -0.00000 0.00000 0.00000 0.00000 -0.84074 D35 1.20881 -0.00000 0.00000 0.00000 0.00000 1.20881 D36 1.16618 0.00000 0.00000 0.00000 0.00000 1.16618 D37 -2.96392 0.00000 0.00000 0.00000 0.00000 -2.96392 D38 -0.91437 0.00000 0.00000 0.00000 0.00000 -0.91436 D39 1.29074 -0.00000 0.00000 -0.00000 -0.00000 1.29073 D40 -0.78969 -0.00000 0.00000 -0.00001 -0.00001 -0.78970 D41 -2.90089 -0.00000 0.00000 -0.00001 -0.00001 -2.90090 D42 -2.94473 -0.00000 0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 -0.00000 0.00000 -0.00001 -0.00001 1.25803 D44 -0.85317 -0.00000 0.00000 -0.00001 -0.00001 -0.85317 D45 -0.83201 0.00000 0.00000 -0.00001 -0.00001 -0.83202 D46 -2.91244 0.00000 0.00000 -0.00001 -0.00001 -2.91244 D47 1.25955 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0.00000 0.00000 -2.25688 D66 0.88166 0.00000 0.00000 0.00001 0.00001 0.88166 D67 -0.17296 -0.00000 0.00000 0.00000 0.00000 -0.17296 D68 2.96558 0.00000 0.00000 0.00001 0.00001 2.96559 D69 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D70 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D71 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D73 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D74 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D75 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D77 3.13599 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D81 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 -0.00001 -0.00001 0.00521 D86 -3.12656 0.00000 0.00000 -0.00001 -0.00001 -3.12657 D87 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95675 -0.00000 0.00000 -0.00008 -0.00008 -2.95683 D90 0.18492 -0.00000 0.00000 -0.00008 -0.00008 0.18484 D91 0.19307 -0.00000 0.00000 -0.00008 -0.00008 0.19299 D92 -2.94844 -0.00000 0.00000 -0.00008 -0.00008 -2.94852 D93 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D94 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 0.00000 -0.00001 -0.00001 0.02122 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12045 -0.00000 0.00000 -0.00001 -0.00001 -3.12045 D105 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13513 D106 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00362 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00001 0.00001 3.12428 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01073 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13405 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.553960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551651 2.612932 2 9 0 -3.555105 -0.922856 1.741008 3 9 0 -6.939249 -0.986326 -1.489718 4 8 0 -0.783658 0.305926 -1.222760 5 7 0 -2.202677 2.004546 0.783931 6 7 0 1.568936 -1.037415 0.238780 7 7 0 -1.993801 2.742356 -0.325981 8 7 0 -3.828380 3.466506 0.764736 9 7 0 8.696026 0.782015 -1.730467 10 6 0 -1.506525 -0.179898 -0.117314 11 6 0 -0.867709 -1.538429 0.290335 12 6 0 -1.386809 0.833834 1.046072 13 6 0 -2.976338 -0.397627 -0.489752 14 6 0 -0.783177 -2.491300 -0.904697 15 6 0 0.498407 -1.350265 0.899346 16 6 0 -3.934559 -0.763561 0.453674 17 6 0 -3.420669 -0.238427 -1.802993 18 6 0 2.668660 -0.933047 1.066936 19 6 0 -5.270120 -0.967454 0.153943 20 6 0 -4.752574 -0.434052 -2.157537 21 6 0 -3.305286 2.438781 1.412670 22 6 0 2.415554 -1.174327 2.389860 23 6 0 -5.652254 -0.795286 -1.167888 24 6 0 3.973400 -0.574191 0.479865 25 6 0 -2.992468 3.607965 -0.292916 26 6 0 5.157637 -0.666537 1.223360 27 6 0 4.033545 -0.131533 -0.847826 28 6 0 6.374782 -0.316583 0.660833 29 6 0 5.246279 0.219425 -1.421667 30 6 0 6.420278 0.128604 -0.665931 31 6 0 7.680878 0.490535 -1.255565 32 1 0 -1.519935 -1.970056 1.056743 33 1 0 -0.342316 1.143727 1.130203 34 1 0 -1.717434 0.407316 1.992975 35 1 0 -0.124236 -2.073152 -1.666336 36 1 0 -1.773014 -2.650689 -1.338344 37 1 0 -0.383641 -3.455772 -0.584273 38 1 0 -1.025742 1.241077 -1.342300 39 1 0 -2.695433 0.037702 -2.559342 40 1 0 -5.980279 -1.247198 0.921800 41 1 0 -5.094459 -0.311476 -3.178033 42 1 0 -3.673224 1.985785 2.322821 43 1 0 3.094755 -1.143905 3.228891 44 1 0 -3.114144 4.364748 -1.054456 45 1 0 5.135009 -1.025594 2.246467 46 1 0 3.116538 -0.064381 -1.421129 47 1 0 7.289120 -0.391229 1.238493 48 1 0 5.289872 0.564183 -2.448672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444221 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531798 4.239663 6.295433 0.000000 5 N 4.975169 3.363739 6.045652 2.987597 0.000000 6 N 2.561259 5.340937 8.682138 3.078207 4.876041 7 N 5.885864 4.488195 6.301968 2.864411 1.349036 8 N 7.044483 4.504918 5.881137 4.817649 2.186460 9 N 9.345427 12.847099 15.736798 9.505201 11.251600 10 C 3.802648 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115362 6.351142 2.387083 3.818173 12 C 3.569610 2.875832 6.369678 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953382 4.140454 6.364308 2.815251 5.007902 15 C 1.744671 4.161974 7.820409 2.981609 4.308588 16 C 5.224513 1.351514 3.585325 3.725910 3.281905 17 C 6.219249 3.611988 3.610803 2.754417 3.634090 18 C 2.535090 6.260171 9.942396 4.323918 5.695566 19 C 6.535732 2.337101 2.342641 4.862628 4.317277 20 C 7.373151 4.107494 2.352134 4.144112 4.593579 21 C 5.819578 3.386860 5.775889 4.225301 1.341499 22 C 1.715362 6.011074 10.129107 5.047487 5.832006 23 C 7.479775 3.588312 1.340308 4.991884 4.852653 24 C 3.981172 7.641364 11.096622 5.128659 6.699722 25 C 7.008934 4.998174 6.173890 4.080062 2.086701 26 C 4.698799 8.731869 12.401520 6.498321 7.842321 27 C 4.972766 8.057038 11.024740 4.851535 6.790871 28 C 6.074042 10.006848 13.503216 7.428237 8.886822 29 C 6.290236 9.421873 12.245226 6.033838 7.971090 30 C 6.756132 10.315386 13.431256 7.227600 8.942964 31 C 8.189868 11.714284 14.696396 8.466613 10.204726 32 H 2.789599 2.388883 6.068043 3.304289 4.042032 33 H 3.266858 3.868574 7.410845 2.536361 2.078907 34 H 3.216430 2.282517 6.429521 3.350099 2.061162 35 H 4.400105 4.970315 6.903389 2.508307 5.191468 36 H 4.818937 3.955208 5.429826 3.119897 5.134188 37 H 3.892195 4.677690 7.063568 3.836411 5.915738 38 H 5.159638 4.537298 6.320808 0.973346 2.547336 39 H 6.418624 4.489401 4.494741 2.348037 3.910085 40 H 6.953089 2.580265 2.608275 5.832340 4.986293 41 H 8.325535 5.190410 2.590189 4.773602 5.424345 42 H 5.676773 2.968611 5.834022 4.872644 2.128624 43 H 2.451551 6.817866 11.089244 6.079580 6.629733 44 H 7.964946 5.997318 6.592030 4.683324 3.127457 45 H 4.424564 8.705409 12.639158 6.988498 8.072323 46 H 4.904323 7.432827 10.098194 3.922755 6.118562 47 H 6.775132 10.868872 14.499785 8.468385 9.800030 48 H 7.116337 9.899411 12.364266 6.201398 8.286294 6 7 8 9 10 6 N 0.000000 7 N 5.224818 0.000000 8 N 7.049323 2.253827 0.000000 9 N 7.614701 10.958464 13.049647 0.000000 10 C 3.212568 2.969941 4.411948 10.373986 0.000000 11 C 2.488154 4.469122 5.834381 10.046548 1.555593 12 C 3.590225 2.427638 3.601581 10.458270 1.547724 13 C 4.647537 3.294191 4.151053 11.797246 1.531818 14 C 2.992282 5.402933 6.896066 10.062394 2.546721 15 C 1.296247 4.945915 6.476148 8.869245 2.534385 16 C 5.514493 4.082384 4.242817 12.910885 2.561648 17 C 5.450080 3.619749 4.526145 12.159805 2.551252 18 C 1.380626 6.098144 7.852320 6.862655 4.404753 19 C 6.839940 4.972654 4.702306 14.200876 3.854669 20 C 6.787331 4.588571 4.960661 13.510220 3.842387 21 C 6.100819 2.198877 1.322750 12.516216 3.526169 22 C 2.315740 6.492966 7.947646 7.762004 4.759991 23 C 7.360905 5.158294 5.022392 14.445674 4.320819 24 C 2.460518 6.874327 8.790687 5.387769 5.526452 25 C 6.532125 1.322008 1.355502 12.110881 4.072685 26 C 3.739749 8.072427 9.901560 4.831520 6.815077 27 C 2.841766 6.697795 8.795232 4.832428 5.588234 28 C 4.877898 8.964603 10.882421 3.509046 7.920808 29 C 4.226061 7.744965 9.882983 3.508934 6.889206 30 C 5.070860 8.817255 10.873058 2.595999 7.951752 31 C 6.474839 9.976685 12.058236 1.158023 9.281890 32 H 3.328664 4.933893 5.913577 10.941129 2.140854 33 H 3.033958 2.720936 4.204939 9.487144 2.159552 34 H 3.995582 3.302476 3.914500 11.065467 2.200596 35 H 2.751190 5.336754 7.093560 9.271090 2.809733 36 H 4.032196 5.491682 6.787309 11.024428 2.768888 37 H 3.215342 6.409066 7.848822 10.085284 3.494320 38 H 3.797854 2.055208 4.152940 9.740338 1.936727 39 H 5.212505 3.577058 4.908133 11.445801 2.724767 40 H 7.582952 5.776288 5.184047 15.051450 4.715226 41 H 7.523458 5.203284 5.605491 13.909301 4.717901 42 H 6.400250 3.226300 2.155050 13.071976 3.916506 43 H 3.358605 7.323493 8.675123 7.725195 5.770457 44 H 7.265470 2.101903 2.150913 12.360141 4.910853 45 H 4.092411 8.463739 10.134932 5.635982 7.100186 46 H 2.469244 5.932343 8.091790 5.651793 4.804788 47 H 5.842730 9.921672 11.777325 3.488640 8.902036 48 H 4.861367 7.893171 10.094157 3.487858 7.223566 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530189 0.000000 14 C 1.530755 3.902100 3.060327 0.000000 15 C 1.507505 2.888919 3.861472 2.489777 0.000000 16 C 3.167439 3.064904 1.393609 3.842065 4.493777 17 C 3.548187 3.661080 1.395485 3.583119 4.888556 18 C 3.670900 4.423701 5.880133 4.269738 2.216339 19 C 4.441378 4.372716 2.449588 4.855460 5.829071 20 C 4.722700 4.816536 2.436770 4.643058 6.144654 21 C 4.797876 2.528004 3.431126 6.003076 5.393371 22 C 3.914127 4.505157 6.161812 4.777070 2.434757 23 C 5.056733 5.074414 2.789001 5.162717 6.512456 24 C 4.939840 5.570904 7.019273 5.312000 3.585225 25 C 5.598227 3.473734 4.010458 6.515848 6.179946 26 C 6.159182 6.716570 8.316767 6.568992 4.720265 27 C 5.224658 5.822286 7.024064 5.364004 4.127362 28 C 7.354173 7.855836 9.421988 7.643079 5.971363 29 C 6.588008 7.103879 8.298232 6.630960 5.513014 30 C 7.537121 8.023647 9.412988 7.668811 6.301246 31 C 8.921034 9.361535 10.721547 8.980795 7.721404 32 H 1.095026 2.807069 2.642969 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189105 2.641990 34 H 2.721570 1.089888 2.897707 4.203727 3.032337 35 H 2.160379 4.171548 3.510871 1.090479 2.737329 36 H 2.170091 4.239870 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722553 38 H 3.227402 2.449599 2.686450 3.765763 3.750075 39 H 3.734357 3.917312 2.133454 3.576371 4.908115 40 H 5.159645 5.044413 3.426063 5.647455 6.479544 41 H 5.603606 5.735980 3.423553 5.339180 6.998875 42 H 4.941862 2.860904 3.751915 6.230051 5.527930 43 H 4.948927 5.362887 7.158450 5.825837 3.494336 44 H 6.457741 4.456821 4.797718 7.243012 7.037701 45 H 6.334199 6.887128 8.583425 6.863166 4.839239 46 H 4.579973 5.212869 6.172654 4.622166 3.727294 47 H 8.291498 8.764106 10.409924 8.611942 6.866481 48 H 7.059670 7.540823 8.549426 6.971496 6.150812 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767490 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401566 4.185839 6.868536 4.128850 4.805641 22 C 6.651427 7.246891 1.368360 8.006979 8.521084 23 C 2.362402 2.386089 8.616904 1.386689 1.385395 24 C 7.910270 7.745737 1.475051 9.257621 9.116915 25 C 4.533780 4.154325 7.383655 5.130481 4.786719 26 C 9.125232 9.106559 2.508087 10.486769 10.473624 27 C 8.098397 7.515921 2.484280 9.394705 8.888348 28 C 10.321106 10.100862 3.778927 11.674088 11.479332 29 C 9.421834 8.687407 3.763703 10.699808 10.047169 30 C 10.453331 9.913216 4.266681 11.770257 11.286013 31 C 11.807313 11.138914 5.704640 13.108807 12.500366 32 H 2.765815 3.845701 4.315069 3.985492 4.810494 33 H 4.123063 4.471045 3.658275 5.449167 5.722673 34 H 2.942116 4.210388 4.678883 4.230084 5.210251 35 H 4.552804 3.775097 4.070735 5.569210 4.934515 36 H 3.383026 2.957985 5.335179 4.158120 3.802938 37 H 4.575408 4.589132 4.290358 5.533026 5.540174 38 H 3.962992 2.852515 4.917300 5.013093 4.166526 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655859 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334802 4.693958 7.093400 3.996965 5.205209 43 H 7.566885 8.281938 2.213609 8.913898 9.544530 44 H 5.408057 4.673701 8.124516 5.877145 5.189385 45 H 9.248775 9.498283 2.735459 10.613612 10.840178 46 H 7.329510 6.550663 2.673134 8.580934 7.912134 47 H 11.257245 11.134342 4.655282 12.619145 12.511485 48 H 9.760976 8.771238 4.633784 10.983304 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836479 0.000000 23 C 4.756756 8.825575 0.000000 24 C 7.932679 2.536756 9.768172 0.000000 25 C 2.091380 7.701578 5.218108 8.161552 0.000000 26 C 9.016646 3.022846 11.071964 1.401331 9.327093 27 C 8.097826 3.766686 9.713789 1.400830 7.978510 28 C 10.092622 4.404629 12.174686 2.421930 10.200838 29 C 9.278377 4.948060 10.948611 2.421956 8.979601 30 C 10.210000 5.203202 12.118233 2.791770 10.042155 31 C 11.472181 6.616988 13.395277 4.229746 11.160886 32 H 4.769906 4.230657 4.837885 5.697189 5.924883 33 H 3.245942 3.816538 6.102166 4.690373 3.888578 34 H 2.642891 4.443051 5.188460 5.969795 4.134629 35 H 6.321146 4.869409 5.695645 4.862477 6.510616 36 H 5.984868 5.798556 4.303497 6.374873 6.461481 37 H 6.875285 4.678243 5.931027 5.331014 7.535732 38 H 3.771031 5.621896 5.057846 5.622002 3.251365 39 H 4.681238 7.217050 3.372359 7.354218 4.239304 40 H 4.580718 8.523527 2.163012 9.986189 5.828821 41 H 5.642660 9.388623 2.141469 9.781375 5.301347 42 H 1.081183 6.860322 4.882209 8.271689 3.152297 43 H 7.556111 1.079913 9.796089 2.941723 8.487501 44 H 3.135697 8.551153 5.751592 8.773855 1.080495 45 H 9.161643 2.727292 11.317063 2.161939 9.694030 46 H 7.452252 4.030757 8.802844 2.146602 7.216574 47 H 10.967257 5.068584 13.169400 3.406316 11.137765 48 H 9.607332 5.890291 11.100391 3.406659 9.083449 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791359 0.000000 29 C 2.790869 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805652 6.152129 8.075722 7.531136 8.391601 33 H 5.790961 4.968606 6.890009 6.212792 7.070308 34 H 7.000862 6.436945 8.233019 7.758118 8.565618 35 H 6.182806 4.661221 7.123095 5.844503 6.977048 36 H 7.650693 6.348454 8.708119 7.583863 8.677940 37 H 6.461666 5.534578 7.555202 6.775272 7.690756 38 H 6.961019 5.265449 7.823465 6.355181 7.558987 39 H 8.745027 6.945291 9.631399 8.024844 9.310717 40 H 11.157118 10.230002 12.392808 11.561939 12.577262 41 H 11.162607 9.422457 12.094644 10.502264 11.793790 42 H 9.285889 8.598274 10.441529 9.833553 10.689272 43 H 2.916422 4.304165 4.247112 5.302397 5.277122 44 H 9.946086 8.446815 10.718992 9.338909 10.440357 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875045 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395844 3.329839 0.000000 34 H 9.944255 2.562701 1.782590 0.000000 35 H 8.225633 3.061660 4.268079 4.699101 0.000000 36 H 9.962440 2.502749 4.747444 4.522408 1.777525 37 H 9.003357 2.488263 4.908822 4.831632 1.774765 38 H 8.739341 4.038689 2.567064 3.506801 3.449902 39 H 10.467699 4.299879 4.513668 4.670834 3.444447 40 H 13.942304 4.520553 6.127526 4.696454 6.455531 41 H 12.944047 5.784586 6.577338 6.217739 5.485603 42 H 11.998177 4.678491 3.636804 2.534852 6.706985 43 H 6.619234 5.166828 4.631545 5.204896 5.932002 44 H 11.470940 6.865012 4.778152 5.186414 7.124640 45 H 4.587408 6.826107 5.996090 7.005246 6.638303 46 H 4.600929 5.591809 4.464582 5.936825 3.820720 47 H 2.674192 8.951267 7.785027 9.073309 8.137859 48 H 2.673170 8.067452 6.698191 8.297902 6.072903 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093403 4.631376 2.391061 0.000000 40 H 4.977863 6.202291 5.988747 4.955757 0.000000 41 H 4.459638 6.229446 4.725970 2.502005 4.297544 42 H 6.205789 6.991645 4.582233 5.346646 4.211596 43 H 6.842895 5.655456 6.600183 8.272008 9.364271 44 H 7.148117 8.296822 3.768500 4.600362 6.604108 45 H 7.950634 6.661408 7.481437 9.248904 11.196137 46 H 5.532049 4.945009 4.343837 5.923255 9.467864 47 H 9.688526 8.460802 8.857870 10.691063 13.300749 48 H 7.839170 7.198943 6.447421 8.003407 11.901995 41 42 43 44 45 41 H 0.000000 42 H 6.128353 0.000000 43 H 10.430956 7.511422 0.000000 44 H 5.504389 4.168697 9.340382 0.000000 45 H 11.600741 9.309093 2.267552 10.392324 0.000000 46 H 8.400490 8.020051 4.773734 7.653301 4.295279 47 H 13.147817 11.269381 4.703287 11.666398 2.461427 48 H 10.446678 10.253058 6.322249 9.328216 4.959405 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552880166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2837 2644. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000798 -0.000003526 -0.000001958 2 9 0.000000393 -0.000002419 -0.000000168 3 9 -0.000000229 0.000001260 0.000000510 4 8 -0.000000419 0.000001444 0.000000734 5 7 0.000000133 -0.000001278 0.000003053 6 7 0.000000193 -0.000000477 -0.000001566 7 7 -0.000000787 -0.000000367 0.000003539 8 7 -0.000000704 -0.000001893 0.000004631 9 7 -0.000000451 0.000002719 -0.000000977 10 6 -0.000000003 0.000000010 0.000000237 11 6 0.000000170 -0.000000505 -0.000001596 12 6 0.000000156 -0.000001354 0.000001476 13 6 -0.000000041 0.000000402 0.000000259 14 6 -0.000000018 0.000001017 -0.000002771 15 6 0.000000252 -0.000000772 -0.000001625 16 6 0.000000173 -0.000000880 0.000000066 17 6 -0.000000406 0.000001939 0.000000652 18 6 0.000000352 -0.000001326 -0.000001674 19 6 0.000000157 -0.000000611 0.000000199 20 6 -0.000000405 0.000002261 0.000000678 21 6 0.000000567 -0.000001528 0.000004170 22 6 0.000000557 -0.000002371 -0.000001857 23 6 -0.000000307 0.000001004 0.000000427 24 6 0.000000203 -0.000000318 -0.000001488 25 6 0.000000282 0.000001027 0.000005926 26 6 0.000000311 -0.000001165 -0.000001909 27 6 -0.000000208 0.000001385 -0.000000987 28 6 0.000000172 -0.000000410 -0.000001675 29 6 -0.000000458 0.000002132 -0.000000879 30 6 -0.000000185 0.000001244 -0.000001223 31 6 -0.000000242 0.000002190 -0.000001085 32 1 0.000000470 -0.000001413 -0.000001988 33 1 0.000000132 -0.000001392 0.000001579 34 1 0.000000441 -0.000002593 0.000000997 35 1 -0.000000234 0.000002012 -0.000002394 36 1 -0.000000112 0.000001484 -0.000002708 37 1 0.000000128 0.000000661 -0.000004030 38 1 -0.000000442 0.000001525 0.000001871 39 1 -0.000000572 0.000002897 0.000000764 40 1 0.000000297 -0.000001604 -0.000000032 41 1 -0.000000728 0.000003467 0.000000900 42 1 0.000000408 -0.000003144 0.000003368 43 1 0.000000827 -0.000003682 -0.000002016 44 1 -0.000000616 0.000000990 0.000006129 45 1 0.000000598 -0.000002404 -0.000002368 46 1 -0.000000330 0.000001970 -0.000000678 47 1 0.000000332 -0.000001005 -0.000002078 48 1 -0.000000603 0.000003398 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006129 RMS 0.000001702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000083 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.82D-11 DEPred=-2.55D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12430 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.69575723D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34877 0.65123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 -0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93965 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 -0.00000 0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26362 0.00000 0.00000 -0.00000 0.00000 2.26362 A6 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87170 0.00000 0.00000 -0.00000 0.00000 1.87170 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94091 -0.00000 0.00000 -0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 -0.00000 0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 -0.00000 0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 -0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 -0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 -0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 -0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 0.00000 2.21843 A57 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25215 -0.00000 -0.00000 -0.00000 -0.00000 2.25215 A60 2.06667 0.00000 0.00000 -0.00000 0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 -0.00000 -0.00000 0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10625 A70 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A73 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0.00000 -0.00001 -0.82039 D7 1.30181 0.00000 -0.00001 0.00000 -0.00001 1.30180 D8 3.02892 0.00000 0.00001 -0.00000 0.00001 3.02892 D9 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02004 0.00000 0.00001 -0.00000 0.00001 -1.02004 D11 1.05716 0.00000 0.00001 -0.00000 0.00001 1.05717 D12 3.12663 0.00000 0.00001 -0.00000 0.00001 3.12664 D13 1.96616 0.00000 0.00002 -0.00000 0.00001 1.96618 D14 -2.23982 0.00000 0.00002 -0.00000 0.00001 -2.23980 D15 -0.17035 0.00000 0.00002 -0.00000 0.00001 -0.17034 D16 -0.01992 0.00000 0.00000 0.00000 0.00000 -0.01991 D17 3.12876 -0.00000 -0.00000 -0.00000 -0.00000 3.12876 D18 -3.01901 0.00000 -0.00000 0.00000 -0.00000 -3.01902 D19 0.12966 -0.00000 -0.00001 0.00000 -0.00001 0.12966 D20 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D22 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D23 -3.13486 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 -0.00410 -0.00000 -0.00001 -0.00000 -0.00001 -0.00411 D25 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D26 0.01606 -0.00000 -0.00001 -0.00000 -0.00001 0.01606 D27 -3.13301 -0.00000 -0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00733 0.00000 0.00001 0.00000 0.00001 -0.00732 D29 3.13962 -0.00000 -0.00000 0.00000 -0.00000 3.13962 D30 -0.92776 0.00000 -0.00000 0.00000 -0.00000 -0.92776 D31 1.22533 0.00000 -0.00000 -0.00000 -0.00000 1.22533 D32 -3.00830 0.00000 -0.00000 0.00000 -0.00000 -3.00830 D33 -2.99383 0.00000 -0.00000 0.00000 -0.00000 -2.99383 D34 -0.84074 0.00000 -0.00000 -0.00000 -0.00000 -0.84075 D35 1.20881 0.00000 -0.00000 0.00000 -0.00000 1.20881 D36 1.16618 -0.00000 -0.00000 0.00000 -0.00000 1.16618 D37 -2.96392 -0.00000 -0.00000 -0.00000 -0.00000 -2.96392 D38 -0.91436 -0.00000 -0.00000 0.00000 -0.00000 -0.91436 D39 1.29073 -0.00000 0.00000 -0.00000 0.00000 1.29073 D40 -0.78970 -0.00000 0.00000 -0.00000 0.00000 -0.78969 D41 -2.90090 -0.00000 0.00000 -0.00000 0.00000 -2.90089 D42 -2.94473 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D81 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D82 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 0.00000 -0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12657 0.00000 0.00001 0.00000 0.00001 -3.12657 D87 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D88 0.00709 -0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95683 0.00000 0.00005 0.00000 0.00005 -2.95678 D90 0.18484 0.00000 0.00005 0.00000 0.00005 0.18489 D91 0.19299 0.00000 0.00005 0.00000 0.00006 0.19305 D92 -2.94852 0.00000 0.00005 0.00000 0.00006 -2.94846 D93 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 -0.00000 0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 0.00000 -0.00000 0.00000 3.13854 D97 3.14006 0.00000 0.00000 -0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02122 0.00000 0.00000 0.00000 0.00001 0.02122 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 -0.00000 0.00000 -3.12045 D105 3.13513 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D106 -0.00362 0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D108 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D111 3.12428 -0.00000 -0.00000 0.00000 -0.00000 3.12428 D112 -0.01073 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.356964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551640 2.612939 2 9 0 -3.555110 -0.922840 1.741011 3 9 0 -6.939246 -0.986336 -1.489723 4 8 0 -0.783658 0.305919 -1.222761 5 7 0 -2.202678 2.004548 0.783923 6 7 0 1.568936 -1.037419 0.238783 7 7 0 -1.993811 2.742348 -0.325998 8 7 0 -3.828378 3.466513 0.764730 9 7 0 8.696024 0.782020 -1.730466 10 6 0 -1.506525 -0.179899 -0.117313 11 6 0 -0.867709 -1.538429 0.290342 12 6 0 -1.386808 0.833838 1.046068 13 6 0 -2.976337 -0.397630 -0.489752 14 6 0 -0.783178 -2.491306 -0.904685 15 6 0 0.498407 -1.350263 0.899352 16 6 0 -3.934561 -0.763554 0.453675 17 6 0 -3.420665 -0.238442 -1.802996 18 6 0 2.668660 -0.933046 1.066938 19 6 0 -5.270121 -0.967450 0.153943 20 6 0 -4.752569 -0.434069 -2.157541 21 6 0 -3.305279 2.438793 1.412669 22 6 0 2.415554 -1.174313 2.389864 23 6 0 -5.652252 -0.795293 -1.167891 24 6 0 3.973400 -0.574191 0.479865 25 6 0 -2.992472 3.607963 -0.292928 26 6 0 5.157644 -0.666589 1.223343 27 6 0 4.033537 -0.131481 -0.847808 28 6 0 6.374788 -0.316633 0.660816 29 6 0 5.246271 0.219479 -1.421649 30 6 0 6.420276 0.128607 -0.665930 31 6 0 7.680876 0.490539 -1.255563 32 1 0 -1.519936 -1.970051 1.056753 33 1 0 -0.342316 1.143733 1.130196 34 1 0 -1.717432 0.407325 1.992973 35 1 0 -0.124239 -2.073161 -1.666327 36 1 0 -1.773016 -2.650699 -1.338330 37 1 0 -0.383641 -3.455777 -0.584257 38 1 0 -1.025746 1.241068 -1.342308 39 1 0 -2.695427 0.037679 -2.559346 40 1 0 -5.980282 -1.247186 0.921800 41 1 0 -5.094451 -0.311503 -3.178039 42 1 0 -3.673210 1.985805 2.322826 43 1 0 3.094755 -1.143880 3.228894 44 1 0 -3.114153 4.364740 -1.054473 45 1 0 5.135021 -1.025691 2.246434 46 1 0 3.116524 -0.064289 -1.421098 47 1 0 7.289132 -0.391319 1.238463 48 1 0 5.289858 0.564279 -2.448641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739896 4.679107 0.000000 4 O 4.531797 4.239663 6.295431 0.000000 5 N 4.975170 3.363732 6.045653 2.987597 0.000000 6 N 2.561260 5.340943 8.682137 3.078208 4.876045 7 N 5.885867 4.488183 6.301957 2.864409 1.349036 8 N 7.044482 4.504910 5.881149 4.817654 2.186460 9 N 9.345426 12.847100 15.736794 9.505198 11.251597 10 C 3.802648 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115368 6.351141 2.387083 3.818174 12 C 3.569610 2.875830 6.369680 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953383 4.140459 6.364305 2.815252 5.007902 15 C 1.744671 4.161980 7.820409 2.981609 4.308589 16 C 5.224517 1.351514 3.585325 3.725910 3.281901 17 C 6.219247 3.611989 3.610803 2.754416 3.634095 18 C 2.535090 6.260176 9.942395 4.323916 5.695568 19 C 6.535736 2.337101 2.342641 4.862627 4.317274 20 C 7.373151 4.107494 2.352134 4.144111 4.593583 21 C 5.819576 3.386856 5.775907 4.225306 1.341499 22 C 1.715362 6.011080 10.129107 5.047485 5.832005 23 C 7.479777 3.588312 1.340308 4.991882 4.852654 24 C 3.981171 7.641369 11.096620 5.128657 6.699723 25 C 7.008935 4.998164 6.173890 4.080067 2.086701 26 C 4.698799 8.731880 12.401520 6.498327 7.842347 27 C 4.972764 8.057034 11.024735 4.851522 6.790842 28 C 6.074041 10.006858 13.503215 7.428242 8.886843 29 C 6.290234 9.421869 12.245221 6.033827 7.971064 30 C 6.756131 10.315389 13.431253 7.227597 8.942962 31 C 8.189866 11.714286 14.696393 8.466611 10.204723 32 H 2.789599 2.388891 6.068044 3.304290 4.042031 33 H 3.266860 3.868574 7.410846 2.536359 2.078907 34 H 3.216430 2.282517 6.429526 3.350099 2.061162 35 H 4.400106 4.970319 6.903383 2.508308 5.191468 36 H 4.818937 3.955212 5.429821 3.119900 5.134189 37 H 3.892195 4.677698 7.063566 3.836412 5.915738 38 H 5.159640 4.537294 6.320802 0.973346 2.547337 39 H 6.418621 4.489401 4.494741 2.348036 3.910092 40 H 6.953095 2.580265 2.608275 5.832340 4.986289 41 H 8.325534 5.190410 2.590189 4.773601 5.424351 42 H 5.676769 2.968614 5.834050 4.872650 2.128624 43 H 2.451552 6.817871 11.089244 6.079575 6.629728 44 H 7.964948 5.997305 6.592025 4.683327 3.127458 45 H 4.424564 8.705424 12.639159 6.988509 8.072367 46 H 4.904320 7.432816 10.098187 3.922730 6.118506 47 H 6.775133 10.868885 14.499786 8.468394 9.800064 48 H 7.116334 9.899403 12.364259 6.201381 8.286250 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049327 2.253827 0.000000 9 N 7.614702 10.958466 13.049641 0.000000 10 C 3.212569 2.969938 4.411952 10.373984 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590228 2.427638 3.601581 10.458266 1.547724 13 C 4.647537 3.294182 4.151060 11.797244 1.531818 14 C 2.992281 5.402930 6.896071 10.062398 2.546721 15 C 1.296247 4.945917 6.476150 8.869245 2.534385 16 C 5.514495 4.082371 4.242817 12.910885 2.561648 17 C 5.450077 3.619744 4.526161 12.159800 2.551252 18 C 1.380626 6.098150 7.852321 6.862655 4.404753 19 C 6.839941 4.972641 4.702309 14.200875 3.854669 20 C 6.787328 4.588564 4.960679 13.510215 3.842386 21 C 6.100822 2.198877 1.322750 12.516208 3.526175 22 C 2.315741 6.492969 7.947642 7.762001 4.759989 23 C 7.360904 5.158283 5.022403 14.445671 4.320819 24 C 2.460518 6.874333 8.790687 5.387768 5.526451 25 C 6.532131 1.322008 1.355502 12.110880 4.072688 26 C 3.739746 8.072460 9.901588 4.831520 6.815084 27 C 2.841771 6.697768 8.795200 4.832428 5.588224 28 C 4.877895 8.964632 10.882444 3.509046 7.920813 29 C 4.226064 7.744941 9.882951 3.508934 6.889198 30 C 5.070861 8.817260 10.873054 2.595999 7.951750 31 C 6.474839 9.976689 12.058231 1.158023 9.281888 32 H 3.328664 4.933890 5.913579 10.941129 2.140854 33 H 3.033962 2.720939 4.204937 9.487139 2.159551 34 H 3.995583 3.302476 3.914499 11.065462 2.200596 35 H 2.751190 5.336751 7.093565 9.271096 2.809733 36 H 4.032195 5.491678 6.787316 11.024433 2.768890 37 H 3.215339 6.409064 7.848826 10.085288 3.494321 38 H 3.797858 2.055207 4.152945 9.740339 1.936727 39 H 5.212499 3.577058 4.908153 11.445795 2.724767 40 H 7.582955 5.776274 5.184045 15.051450 4.715227 41 H 7.523454 5.203279 5.605513 13.909294 4.717900 42 H 6.400251 3.226300 2.155050 13.071963 3.916514 43 H 3.358605 7.323492 8.675114 7.725190 5.770454 44 H 7.265477 2.101903 2.150913 12.360143 4.910854 45 H 4.092403 8.463792 10.134982 5.635982 7.100197 46 H 2.469254 5.932284 8.091729 5.651793 4.804769 47 H 5.842726 9.921716 11.777365 3.488640 8.902045 48 H 4.861372 7.893126 10.094104 3.487858 7.223553 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530189 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842067 4.493780 17 C 3.548184 3.661082 1.395485 3.583113 4.888553 18 C 3.670899 4.423702 5.880132 4.269738 2.216339 19 C 4.441380 4.372716 2.449588 4.855460 5.829073 20 C 4.722698 4.816538 2.436770 4.643052 6.144652 21 C 4.797880 2.528004 3.431137 6.003082 5.393372 22 C 3.914127 4.505155 6.161811 4.777071 2.434757 23 C 5.056732 5.074415 2.789001 5.162714 6.512456 24 C 4.939840 5.570904 7.019272 5.312000 3.585225 25 C 5.598229 3.473735 4.010459 6.515851 6.179949 26 C 6.159178 6.716588 8.316771 6.568977 4.720262 27 C 5.224663 5.822263 7.024057 5.364024 4.127365 28 C 7.354170 7.855851 9.421991 7.643068 5.971361 29 C 6.588013 7.103858 8.298225 6.630978 5.513016 30 C 7.537122 8.023644 9.412987 7.668814 6.301246 31 C 8.921034 9.361531 10.721545 8.980798 7.721404 32 H 1.095026 2.807069 2.642970 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641991 34 H 2.721570 1.089888 2.897709 4.203727 3.032337 35 H 2.160379 4.171548 3.510868 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227402 2.449600 2.686446 3.765763 3.750077 39 H 3.734352 3.917315 2.133454 3.576362 4.908110 40 H 5.159647 5.044413 3.426063 5.647457 6.479548 41 H 5.603603 5.735983 3.423553 5.339172 6.998871 42 H 4.941867 2.860904 3.751932 6.230059 5.527930 43 H 4.948928 5.362883 7.158448 5.825839 3.494337 44 H 6.457743 4.456822 4.797716 7.243014 7.037704 45 H 6.334190 6.887161 8.583432 6.863138 4.839232 46 H 4.579982 5.212825 6.172640 4.622204 3.727299 47 H 8.291493 8.764130 10.409930 8.611923 6.866478 48 H 7.059677 7.540791 8.549415 6.971526 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401572 4.185857 6.868535 4.128860 4.805662 22 C 6.651429 7.246888 1.368359 8.006981 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910271 7.745733 1.475051 9.257622 9.116912 25 C 4.533775 4.154334 7.383659 5.130476 4.786726 26 C 9.125238 9.106559 2.508087 10.486774 10.473622 27 C 8.098392 7.515913 2.484280 9.394701 8.888341 28 C 10.321111 10.100861 3.778926 11.674091 11.479330 29 C 9.421829 8.687399 3.763702 10.699804 10.047162 30 C 10.453331 9.913212 4.266680 11.770256 11.286008 31 C 11.807313 11.138910 5.704640 13.108806 12.500361 32 H 2.765819 3.845700 4.315069 3.985495 4.810493 33 H 4.123063 4.471046 3.658277 5.449168 5.722674 34 H 2.942118 4.210392 4.678883 4.230088 5.210256 35 H 4.552804 3.775089 4.070736 5.569208 4.934506 36 H 3.383027 2.957980 5.335179 4.158119 3.802932 37 H 4.575412 4.589127 4.290356 5.533028 5.540169 38 H 3.962987 2.852511 4.917304 5.013087 4.166521 39 H 3.354955 1.083641 6.547188 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334818 4.693982 7.093396 3.996986 5.205237 43 H 7.566887 8.281934 2.213609 8.913900 9.544528 44 H 5.408048 4.673705 8.124522 5.877135 5.189387 45 H 9.248785 9.498284 2.735458 10.613618 10.840177 46 H 7.329499 6.550650 2.673134 8.580925 7.912124 47 H 11.257253 11.134343 4.655282 12.619151 12.511484 48 H 9.760967 8.771227 4.633784 10.983296 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836474 0.000000 23 C 4.756773 8.825575 0.000000 24 C 7.932677 2.536755 9.768171 0.000000 25 C 2.091380 7.701577 5.218109 8.161556 0.000000 26 C 9.016668 3.022848 11.071965 1.401331 9.327125 27 C 8.097795 3.766682 9.713784 1.400830 7.978479 28 C 10.092639 4.404630 12.174686 2.421930 10.200865 29 C 9.278347 4.948055 10.948605 2.421956 8.979572 30 C 10.209993 5.203199 12.118230 2.791769 10.042155 31 C 11.472173 6.616986 13.395274 4.229745 11.160886 32 H 4.769909 4.230658 4.837885 5.697189 5.924884 33 H 3.245939 3.816537 6.102167 4.690373 3.888578 34 H 2.642890 4.443048 5.188464 5.969794 4.134629 35 H 6.321152 4.869411 5.695639 4.862479 6.510619 36 H 5.984877 5.798557 4.303493 6.374874 6.461485 37 H 6.875291 4.678243 5.931026 5.331013 7.535735 38 H 3.771036 5.621897 5.057840 5.622006 3.251369 39 H 4.681257 7.217044 3.372359 7.354212 4.239318 40 H 4.580724 8.523531 2.163012 9.986191 5.828812 41 H 5.642683 9.388619 2.141469 9.781370 5.301358 42 H 1.081183 6.860312 4.882236 8.271683 3.152297 43 H 7.556100 1.079913 9.796090 2.941721 8.487496 44 H 3.135697 8.551154 5.751587 8.773861 1.080495 45 H 9.161685 2.727299 11.317065 2.161939 9.694083 46 H 7.452195 4.030751 8.802836 2.146602 7.216512 47 H 10.967289 5.068587 13.169402 3.406316 11.137810 48 H 9.607283 5.890285 11.100384 3.406659 9.083397 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152133 8.075718 7.531140 8.391601 33 H 5.790984 4.968577 6.890028 6.212766 7.070304 34 H 7.000878 6.436924 8.233031 7.758098 8.565614 35 H 6.182793 4.661244 7.123086 5.844523 6.977053 36 H 7.650680 6.348474 8.708109 7.583881 8.677943 37 H 6.461642 5.534605 7.555183 6.775296 7.690759 38 H 6.961037 5.265431 7.823481 6.355166 7.558989 39 H 8.745024 6.945281 9.631396 8.024834 9.310711 40 H 11.157124 10.229999 12.392813 11.561936 12.577263 41 H 11.162603 9.422449 12.094639 10.502256 11.793784 42 H 9.285905 8.598242 10.441541 9.833521 10.689262 43 H 2.916428 4.304157 4.247114 5.302388 5.277117 44 H 9.946122 8.446785 10.719024 9.338881 10.440361 45 H 1.084519 3.404000 2.134004 3.875263 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395840 3.329840 0.000000 34 H 9.944250 2.562700 1.782589 0.000000 35 H 8.225638 3.061660 4.268080 4.699101 0.000000 36 H 9.962445 2.502749 4.747445 4.522409 1.777525 37 H 9.003360 2.488264 4.908823 4.831632 1.774765 38 H 8.739342 4.038688 2.567066 3.506802 3.449902 39 H 10.467693 4.299875 4.513668 4.670837 3.444435 40 H 13.942304 4.520557 6.127527 4.696457 6.455530 41 H 12.944041 5.784584 6.577339 6.217744 5.485592 42 H 11.998165 4.678497 3.636799 2.534851 6.706992 43 H 6.619229 5.166830 4.631541 5.204890 5.932005 44 H 11.470943 6.865012 4.778153 5.186414 7.124642 45 H 4.587409 6.826097 5.996133 7.005276 6.638276 46 H 4.600929 5.591819 4.464527 5.936787 3.820766 47 H 2.674192 8.951262 7.785057 9.073330 8.137842 48 H 2.673170 8.067459 6.698151 8.297872 6.072936 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093396 4.631367 2.391058 0.000000 40 H 4.977864 6.202296 5.988741 4.955757 0.000000 41 H 4.459630 6.229438 4.725965 2.502005 4.297544 42 H 6.205801 6.991653 4.582238 5.346668 4.211613 43 H 6.842897 5.655460 6.600182 8.272002 9.364276 44 H 7.148119 8.296824 3.768503 4.600373 6.604095 45 H 7.950607 6.661363 7.481465 9.248902 11.196145 46 H 5.532085 4.945063 4.343797 5.923240 9.467856 47 H 9.688508 8.460771 8.857893 10.691062 13.300757 48 H 7.839200 7.198983 6.447393 8.003395 11.901989 41 42 43 44 45 41 H 0.000000 42 H 6.128383 0.000000 43 H 10.430952 7.511407 0.000000 44 H 5.504395 4.168697 9.340379 0.000000 45 H 11.600736 9.309128 2.267571 10.392382 0.000000 46 H 8.400481 8.019997 4.773722 7.653238 4.295278 47 H 13.147814 11.269406 4.703293 11.666448 2.461429 48 H 10.446669 10.253011 6.322237 9.328162 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7551826177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000736 -0.000003106 -0.000002006 2 9 0.000000446 -0.000002400 -0.000000285 3 9 -0.000000339 0.000001257 0.000000486 4 8 -0.000000288 0.000001401 0.000000654 5 7 -0.000000121 -0.000001197 0.000003230 6 7 0.000000064 -0.000000181 -0.000001581 7 7 -0.000000156 0.000000219 0.000003875 8 7 0.000000025 -0.000001330 0.000005287 9 7 -0.000000472 0.000002737 -0.000000948 10 6 -0.000000049 -0.000000028 0.000000239 11 6 0.000000201 -0.000000447 -0.000001583 12 6 0.000000196 -0.000001423 0.000001447 13 6 -0.000000194 0.000000324 0.000000324 14 6 -0.000000035 0.000001029 -0.000002762 15 6 0.000000257 -0.000001110 -0.000001628 16 6 0.000000278 -0.000000865 0.000000116 17 6 -0.000000346 0.000001929 0.000000693 18 6 0.000000404 -0.000001111 -0.000001574 19 6 0.000000136 -0.000000606 0.000000163 20 6 -0.000000456 0.000002265 0.000000630 21 6 0.000000181 -0.000001931 0.000003774 22 6 0.000000618 -0.000002796 -0.000001845 23 6 -0.000000190 0.000000982 0.000000494 24 6 0.000000201 -0.000000300 -0.000001503 25 6 -0.000000537 0.000000179 0.000005236 26 6 0.000000312 -0.000001136 -0.000001883 27 6 -0.000000202 0.000001328 -0.000001006 28 6 0.000000149 -0.000000349 -0.000001758 29 6 -0.000000311 0.000002118 -0.000000841 30 6 -0.000000128 0.000001292 -0.000001269 31 6 -0.000000359 0.000002106 -0.000001071 32 1 0.000000398 -0.000001424 -0.000001956 33 1 0.000000184 -0.000001408 0.000001597 34 1 0.000000424 -0.000002585 0.000000982 35 1 -0.000000239 0.000002002 -0.000002399 36 1 -0.000000109 0.000001481 -0.000002721 37 1 0.000000124 0.000000664 -0.000004034 38 1 -0.000000403 0.000001557 0.000001854 39 1 -0.000000609 0.000002899 0.000000771 40 1 0.000000300 -0.000001609 -0.000000023 41 1 -0.000000726 0.000003479 0.000000895 42 1 0.000000404 -0.000003130 0.000003333 43 1 0.000000836 -0.000003744 -0.000002034 44 1 -0.000000563 0.000001021 0.000006168 45 1 0.000000594 -0.000002375 -0.000002352 46 1 -0.000000340 0.000001946 -0.000000704 47 1 0.000000323 -0.000000983 -0.000002049 48 1 -0.000000621 0.000003361 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 RMS 0.000001692 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 0.000000025 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.36D-11 DEPred=-5.36D-11 R= 2.55D-01 Trust test= 2.55D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.02434017D-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: 0.91742 0.08258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93965 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 -0.00000 0.00000 0.00000 2.26362 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87170 0.00000 -0.00000 0.00000 0.00000 1.87170 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 -0.00000 0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 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-3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 0.00000 -0.00000 0.00000 3.13405 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.151721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551634 2.612938 2 9 0 -3.555110 -0.922838 1.741010 3 9 0 -6.939244 -0.986342 -1.489726 4 8 0 -0.783659 0.305925 -1.222760 5 7 0 -2.202683 2.004549 0.783926 6 7 0 1.568937 -1.037415 0.238782 7 7 0 -1.993820 2.742351 -0.325994 8 7 0 -3.828385 3.466511 0.764739 9 7 0 8.696029 0.782006 -1.730467 10 6 0 -1.506525 -0.179896 -0.117313 11 6 0 -0.867708 -1.538425 0.290340 12 6 0 -1.386810 0.833840 1.046069 13 6 0 -2.976338 -0.397629 -0.489753 14 6 0 -0.783176 -2.491301 -0.904688 15 6 0 0.498407 -1.350258 0.899350 16 6 0 -3.934561 -0.763554 0.453673 17 6 0 -3.420665 -0.238442 -1.802997 18 6 0 2.668661 -0.933043 1.066937 19 6 0 -5.270121 -0.967452 0.153941 20 6 0 -4.752568 -0.434072 -2.157543 21 6 0 -3.305283 2.438791 1.412676 22 6 0 2.415554 -1.174309 2.389864 23 6 0 -5.652251 -0.795297 -1.167894 24 6 0 3.973402 -0.574191 0.479865 25 6 0 -2.992482 3.607964 -0.292921 26 6 0 5.157644 -0.666584 1.223345 27 6 0 4.033541 -0.131489 -0.847811 28 6 0 6.374790 -0.316632 0.660818 29 6 0 5.246276 0.219468 -1.421652 30 6 0 6.420280 0.128601 -0.665930 31 6 0 7.680881 0.490529 -1.255564 32 1 0 -1.519934 -1.970049 1.056750 33 1 0 -0.342319 1.143737 1.130196 34 1 0 -1.717432 0.407325 1.992974 35 1 0 -0.124238 -2.073154 -1.666330 36 1 0 -1.773014 -2.650695 -1.338333 37 1 0 -0.383637 -3.455771 -0.584261 38 1 0 -1.025750 1.241074 -1.342307 39 1 0 -2.695426 0.037680 -2.559347 40 1 0 -5.980281 -1.247190 0.921798 41 1 0 -5.094450 -0.311507 -3.178042 42 1 0 -3.673211 1.985802 2.322833 43 1 0 3.094755 -1.143877 3.228894 44 1 0 -3.114166 4.364741 -1.054465 45 1 0 5.135020 -1.025679 2.246439 46 1 0 3.116529 -0.064301 -1.421103 47 1 0 7.289133 -0.391314 1.238467 48 1 0 5.289865 0.564261 -2.448646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531796 4.239663 6.295432 0.000000 5 N 4.975167 3.363728 6.045654 2.987598 0.000000 6 N 2.561259 5.340944 8.682136 3.078210 4.876048 7 N 5.885866 4.488178 6.301956 2.864411 1.349036 8 N 7.044478 4.504905 5.881153 4.817657 2.186460 9 N 9.345426 12.847104 15.736797 9.505204 11.251610 10 C 3.802647 2.863918 5.661122 1.407328 2.463467 11 C 2.834568 3.115368 6.351140 2.387083 3.818174 12 C 3.569607 2.875828 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140460 6.364302 2.815252 5.007902 15 C 1.744671 4.161981 7.820408 2.981609 4.308590 16 C 5.224516 1.351514 3.585325 3.725909 3.281899 17 C 6.219246 3.611988 3.610803 2.754417 3.634097 18 C 2.535090 6.260177 9.942395 4.323918 5.695572 19 C 6.535734 2.337101 2.342642 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593585 21 C 5.819571 3.386852 5.775911 4.225308 1.341499 22 C 1.715362 6.011080 10.129106 5.047486 5.832006 23 C 7.479775 3.588312 1.340308 4.991883 4.852655 24 C 3.981172 7.641370 11.096621 5.128661 6.699730 25 C 7.008933 4.998159 6.173890 4.080069 2.086701 26 C 4.698798 8.731880 12.401520 6.498329 7.842350 27 C 4.972765 8.057037 11.024737 4.851528 6.790855 28 C 6.074041 10.006859 13.503216 7.428245 8.886849 29 C 6.290234 9.421873 12.245224 6.033833 7.971078 30 C 6.756131 10.315391 13.431256 7.227602 8.942973 31 C 8.189866 11.714289 14.696396 8.466616 10.204735 32 H 2.789599 2.388892 6.068042 3.304289 4.042030 33 H 3.266858 3.868573 7.410847 2.536359 2.078907 34 H 3.216425 2.282517 6.429528 3.350099 2.061162 35 H 4.400107 4.970319 6.903380 2.508308 5.191469 36 H 4.818937 3.955213 5.429818 3.119901 5.134189 37 H 3.892197 4.677700 7.063563 3.836412 5.915738 38 H 5.159640 4.537293 6.320801 0.973346 2.547339 39 H 6.418619 4.489401 4.494741 2.348037 3.910095 40 H 6.953093 2.580265 2.608275 5.832339 4.986287 41 H 8.325532 5.190410 2.590189 4.773601 5.424354 42 H 5.676763 2.968611 5.834057 4.872652 2.128624 43 H 2.451552 6.817871 11.089244 6.079576 6.629729 44 H 7.964946 5.997300 6.592023 4.683330 3.127458 45 H 4.424564 8.705423 12.639158 6.988510 8.072367 46 H 4.904320 7.432821 10.098190 3.922738 6.118522 47 H 6.775133 10.868886 14.499786 8.468397 9.800068 48 H 7.116335 9.899407 12.364263 6.201388 8.286267 6 7 8 9 10 6 N 0.000000 7 N 5.224829 0.000000 8 N 7.049331 2.253827 0.000000 9 N 7.614702 10.958484 13.049658 0.000000 10 C 3.212571 2.969937 4.411953 10.373989 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590230 2.427638 3.601581 10.458274 1.547724 13 C 4.647538 3.294181 4.151062 11.797248 1.531818 14 C 2.992281 5.402930 6.896072 10.062395 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514496 4.082368 4.242816 12.910888 2.561648 17 C 5.450077 3.619744 4.526167 12.159805 2.551252 18 C 1.380626 6.098156 7.852325 6.862655 4.404755 19 C 6.839942 4.972638 4.702309 14.200878 3.854669 20 C 6.787328 4.588564 4.960685 13.510219 3.842386 21 C 6.100824 2.198877 1.322750 12.516220 3.526176 22 C 2.315741 6.492972 7.947642 7.762002 4.759990 23 C 7.360904 5.158281 5.022407 14.445675 4.320819 24 C 2.460518 6.874343 8.790694 5.387768 5.526454 25 C 6.532136 1.322009 1.355502 12.110899 4.072688 26 C 3.739746 8.072467 9.901591 4.831520 6.815085 27 C 2.841770 6.697784 8.795214 4.832428 5.588229 28 C 4.877896 8.964642 10.882451 3.509046 7.920815 29 C 4.226064 7.744959 9.882968 3.508934 6.889203 30 C 5.070861 8.817274 10.873067 2.595999 7.951754 31 C 6.474839 9.976705 12.058246 1.158023 9.281892 32 H 3.328664 4.933889 5.913578 10.941129 2.140853 33 H 3.033965 2.720939 4.204937 9.487148 2.159551 34 H 3.995584 3.302476 3.914499 11.065468 2.200596 35 H 2.751190 5.336752 7.093567 9.271094 2.809733 36 H 4.032195 5.491677 6.787317 11.024430 2.768890 37 H 3.215337 6.409064 7.848827 10.085281 3.494321 38 H 3.797862 2.055209 4.152948 9.740349 1.936727 39 H 5.212499 3.577060 4.908159 11.445800 2.724767 40 H 7.582955 5.776270 5.184043 15.051453 4.715226 41 H 7.523454 5.203280 5.605521 13.909298 4.717900 42 H 6.400252 3.226300 2.155049 13.071973 3.916515 43 H 3.358605 7.323496 8.675114 7.725190 5.770454 44 H 7.265483 2.101903 2.150913 12.360165 4.910854 45 H 4.092404 8.463794 10.134980 5.635982 7.100197 46 H 2.469253 5.932303 8.091747 5.651793 4.804775 47 H 5.842727 9.921724 11.777369 3.488639 8.902047 48 H 4.861372 7.893148 10.094126 3.487858 7.223559 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842067 4.493780 17 C 3.548183 3.661083 1.395485 3.583110 4.888552 18 C 3.670900 4.423705 5.880133 4.269737 2.216339 19 C 4.441379 4.372716 2.449588 4.855459 5.829073 20 C 4.722696 4.816539 2.436769 4.643050 6.144651 21 C 4.797880 2.528004 3.431139 6.003083 5.393371 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056731 5.074416 2.789001 5.162712 6.512455 24 C 4.939840 5.570908 7.019274 5.311999 3.585225 25 C 5.598230 3.473735 4.010458 6.515852 6.179950 26 C 6.159179 6.716590 8.316772 6.568977 4.720262 27 C 5.224663 5.822271 7.024061 5.364020 4.127365 28 C 7.354170 7.855854 9.421993 7.643067 5.971361 29 C 6.588012 7.103867 8.298230 6.630974 5.513016 30 C 7.537122 8.023650 9.412990 7.668812 6.301246 31 C 8.921034 9.361539 10.721548 8.980796 7.721404 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189107 2.641993 34 H 2.721569 1.089888 2.897710 4.203726 3.032335 35 H 2.160379 4.171548 3.510867 1.090479 2.737331 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449601 2.686445 3.765763 3.750078 39 H 3.734351 3.917317 2.133454 3.576359 4.908109 40 H 5.159647 5.044413 3.426063 5.647456 6.479547 41 H 5.603601 5.735985 3.423553 5.339169 6.998870 42 H 4.941867 2.860904 3.751935 6.230060 5.527929 43 H 4.948928 5.362884 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037706 45 H 6.334191 6.887160 8.583432 6.863140 4.839233 46 H 4.579981 5.212836 6.172645 4.622198 3.727299 47 H 8.291494 8.764132 10.409931 8.611924 6.866479 48 H 7.059677 7.540802 8.549421 6.971520 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401572 4.185862 6.868537 4.128862 4.805667 22 C 6.651429 7.246888 1.368359 8.006981 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745735 1.475051 9.257623 9.116913 25 C 4.533772 4.154336 7.383664 5.130473 4.786729 26 C 9.125239 9.106560 2.508087 10.486774 10.473623 27 C 8.098395 7.515916 2.484280 9.394704 8.888344 28 C 10.321112 10.100863 3.778926 11.674093 11.479331 29 C 9.421833 8.687403 3.763702 10.699807 10.047165 30 C 10.453333 9.913215 4.266680 11.770259 11.286011 31 C 11.807316 11.138914 5.704640 13.108809 12.500364 32 H 2.765818 3.845698 4.315069 3.985494 4.810491 33 H 4.123063 4.471046 3.658281 5.449168 5.722675 34 H 2.942119 4.210393 4.678883 4.230089 5.210258 35 H 4.552804 3.775086 4.070736 5.569207 4.934503 36 H 3.383027 2.957977 5.335179 4.158118 3.802929 37 H 4.575412 4.589124 4.290355 5.533028 5.540166 38 H 3.962986 2.852511 4.917308 5.013086 4.166521 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334820 4.693987 7.093396 3.996989 5.205244 43 H 7.566887 8.281934 2.213609 8.913900 9.544527 44 H 5.408044 4.673707 8.124528 5.877131 5.189388 45 H 9.248784 9.498284 2.735458 10.613618 10.840177 46 H 7.329503 6.550654 2.673134 8.580929 7.912128 47 H 11.257254 11.134345 4.655282 12.619151 12.511485 48 H 9.760972 8.771232 4.633784 10.983301 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756777 8.825574 0.000000 24 C 7.932682 2.536756 9.768172 0.000000 25 C 2.091380 7.701579 5.218108 8.161566 0.000000 26 C 9.016670 3.022848 11.071966 1.401331 9.327131 27 C 8.097806 3.766682 9.713787 1.400830 7.978496 28 C 10.092643 4.404629 12.174688 2.421930 10.200875 29 C 9.278360 4.948056 10.948608 2.421956 8.979592 30 C 10.210003 5.203200 12.118232 2.791769 10.042171 31 C 11.472185 6.616986 13.395277 4.229745 11.160903 32 H 4.769908 4.230657 4.837884 5.697189 5.924883 33 H 3.245938 3.816538 6.102168 4.690379 3.888578 34 H 2.642890 4.443047 5.188466 5.969796 4.134629 35 H 6.321153 4.869412 5.695637 4.862479 6.510620 36 H 5.984878 5.798557 4.303491 6.374873 6.461486 37 H 6.875291 4.678243 5.931023 5.331009 7.535735 38 H 3.771039 5.621899 5.057839 5.622012 3.251372 39 H 4.681263 7.217044 3.372359 7.354214 4.239323 40 H 4.580724 8.523531 2.163012 9.986192 5.828808 41 H 5.642690 9.388619 2.141469 9.781371 5.301362 42 H 1.081183 6.860310 4.882242 8.271686 3.152296 43 H 7.556099 1.079913 9.796089 2.941721 8.487498 44 H 3.135697 8.551157 5.751586 8.773872 1.080495 45 H 9.161682 2.727298 11.317064 2.161939 9.694085 46 H 7.452210 4.030751 8.802839 2.146602 7.216533 47 H 10.967291 5.068586 13.169403 3.406316 11.137817 48 H 9.607301 5.890286 11.100388 3.406659 9.083421 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152133 8.075718 7.531140 8.391601 33 H 5.790987 4.968587 6.890032 6.212777 7.070312 34 H 7.000877 6.436930 8.233032 7.758105 8.565618 35 H 6.182794 4.661241 7.123086 5.844519 6.977051 36 H 7.650680 6.348471 8.708109 7.583878 8.677942 37 H 6.461641 5.534598 7.555181 6.775288 7.690753 38 H 6.961041 5.265441 7.823487 6.355177 7.558997 39 H 8.745025 6.945284 9.631398 8.024838 9.310714 40 H 11.157124 10.230002 12.392814 11.561939 12.577265 41 H 11.162604 9.422452 12.094641 10.502260 11.793787 42 H 9.285905 8.598251 10.441543 9.833532 10.689269 43 H 2.916427 4.304158 4.247114 5.302389 5.277118 44 H 9.946130 8.446804 10.719036 9.338903 10.440379 45 H 1.084519 3.404000 2.134004 3.875263 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395848 3.329840 0.000000 34 H 9.944255 2.562699 1.782589 0.000000 35 H 8.225636 3.061660 4.268080 4.699101 0.000000 36 H 9.962443 2.502748 4.747445 4.522409 1.777525 37 H 9.003354 2.488264 4.908824 4.831631 1.774765 38 H 8.739351 4.038688 2.567066 3.506802 3.449901 39 H 10.467697 4.299874 4.513669 4.670839 3.444432 40 H 13.942307 4.520557 6.127527 4.696458 6.455529 41 H 12.944044 5.784582 6.577340 6.217746 5.485589 42 H 11.998174 4.678496 3.636798 2.534850 6.706993 43 H 6.619230 5.166829 4.631543 5.204889 5.932006 44 H 11.470964 6.865011 4.778153 5.186414 7.124644 45 H 4.587409 6.826097 5.996132 7.005273 6.638280 46 H 4.600929 5.591818 4.464540 5.936795 3.820759 47 H 2.674192 8.951262 7.785060 9.073330 8.137844 48 H 2.673170 8.067459 6.698164 8.297881 6.072931 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093393 4.631364 2.391059 0.000000 40 H 4.977863 6.202295 5.988740 4.955757 0.000000 41 H 4.459627 6.229435 4.725965 2.502005 4.297544 42 H 6.205803 6.991653 4.582241 5.346674 4.211616 43 H 6.842896 5.655459 6.600184 8.272002 9.364275 44 H 7.148119 8.296824 3.768506 4.600377 6.604090 45 H 7.950609 6.661365 7.481467 9.248902 11.196145 46 H 5.532080 4.945052 4.343810 5.923245 9.467860 47 H 9.688508 8.460770 8.857898 10.691064 13.300757 48 H 7.839195 7.198973 6.447406 8.003400 11.901993 41 42 43 44 45 41 H 0.000000 42 H 6.128391 0.000000 43 H 10.430951 7.511405 0.000000 44 H 5.504398 4.168696 9.340382 0.000000 45 H 11.600736 9.309124 2.267569 10.392385 0.000000 46 H 8.400484 8.020010 4.773723 7.653261 4.295278 47 H 13.147815 11.269406 4.703292 11.666457 2.461428 48 H 10.446673 10.253025 6.322239 9.328190 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549575034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2253 2121. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003206 -0.000002064 2 9 0.000000447 -0.000002431 -0.000000259 3 9 -0.000000316 0.000001313 0.000000508 4 8 -0.000000305 0.000001388 0.000000651 5 7 -0.000000138 -0.000001260 0.000003330 6 7 0.000000048 -0.000000244 -0.000001653 7 7 -0.000000116 0.000000151 0.000003777 8 7 0.000000052 -0.000001417 0.000005198 9 7 -0.000000451 0.000002844 -0.000000975 10 6 -0.000000042 -0.000000017 0.000000239 11 6 0.000000193 -0.000000417 -0.000001542 12 6 0.000000210 -0.000001420 0.000001409 13 6 -0.000000162 0.000000340 0.000000323 14 6 -0.000000024 0.000001021 -0.000002753 15 6 0.000000245 -0.000001085 -0.000001564 16 6 0.000000227 -0.000000851 0.000000118 17 6 -0.000000344 0.000001907 0.000000660 18 6 0.000000375 -0.000001151 -0.000001526 19 6 0.000000137 -0.000000594 0.000000178 20 6 -0.000000468 0.000002277 0.000000635 21 6 0.000000116 -0.000001857 0.000003758 22 6 0.000000562 -0.000002747 -0.000001816 23 6 -0.000000221 0.000000950 0.000000476 24 6 0.000000194 -0.000000327 -0.000001538 25 6 -0.000000563 0.000000319 0.000005336 26 6 0.000000432 -0.000001200 -0.000001891 27 6 -0.000000167 0.000001406 -0.000001081 28 6 0.000000179 -0.000000332 -0.000001973 29 6 -0.000000159 0.000002181 -0.000000707 30 6 -0.000000050 0.000001328 -0.000001289 31 6 -0.000000631 0.000001947 -0.000000917 32 1 0.000000410 -0.000001426 -0.000001959 33 1 0.000000184 -0.000001433 0.000001588 34 1 0.000000425 -0.000002571 0.000000989 35 1 -0.000000229 0.000001999 -0.000002402 36 1 -0.000000097 0.000001484 -0.000002717 37 1 0.000000121 0.000000665 -0.000004031 38 1 -0.000000401 0.000001559 0.000001864 39 1 -0.000000595 0.000002902 0.000000770 40 1 0.000000297 -0.000001594 -0.000000031 41 1 -0.000000727 0.000003484 0.000000901 42 1 0.000000412 -0.000003122 0.000003339 43 1 0.000000841 -0.000003712 -0.000002027 44 1 -0.000000539 0.000001011 0.000006155 45 1 0.000000589 -0.000002441 -0.000002352 46 1 -0.000000372 0.000001991 -0.000000682 47 1 0.000000288 -0.000001031 -0.000002074 48 1 -0.000000656 0.000003419 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000091 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= 9.09D-12 DEPred=-1.15D-12 R=-7.90D+00 Trust test=-7.90D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.11143643D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07476 0.92524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.682025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551636 2.612938 2 9 0 -3.555110 -0.922838 1.741011 3 9 0 -6.939245 -0.986340 -1.489723 4 8 0 -0.783658 0.305922 -1.222762 5 7 0 -2.202681 2.004549 0.783923 6 7 0 1.568936 -1.037417 0.238782 7 7 0 -1.993816 2.742349 -0.325998 8 7 0 -3.828380 3.466513 0.764735 9 7 0 8.696027 0.782013 -1.730465 10 6 0 -1.506525 -0.179898 -0.117314 11 6 0 -0.867709 -1.538427 0.290341 12 6 0 -1.386809 0.833840 1.046067 13 6 0 -2.976338 -0.397630 -0.489753 14 6 0 -0.783177 -2.491304 -0.904686 15 6 0 0.498407 -1.350260 0.899351 16 6 0 -3.934561 -0.763554 0.453674 17 6 0 -3.420665 -0.238443 -1.802997 18 6 0 2.668661 -0.933044 1.066938 19 6 0 -5.270121 -0.967451 0.153942 20 6 0 -4.752569 -0.434072 -2.157542 21 6 0 -3.305280 2.438793 1.412673 22 6 0 2.415554 -1.174311 2.389864 23 6 0 -5.652252 -0.795296 -1.167892 24 6 0 3.973401 -0.574191 0.479865 25 6 0 -2.992477 3.607964 -0.292925 26 6 0 5.157644 -0.666589 1.223344 27 6 0 4.033538 -0.131482 -0.847809 28 6 0 6.374790 -0.316635 0.660817 29 6 0 5.246273 0.219477 -1.421649 30 6 0 6.420278 0.128604 -0.665929 31 6 0 7.680879 0.490534 -1.255563 32 1 0 -1.519935 -1.970050 1.056751 33 1 0 -0.342317 1.143736 1.130195 34 1 0 -1.717432 0.407326 1.992973 35 1 0 -0.124239 -2.073158 -1.666328 36 1 0 -1.773015 -2.650697 -1.338331 37 1 0 -0.383639 -3.455774 -0.584258 38 1 0 -1.025748 1.241070 -1.342309 39 1 0 -2.695427 0.037678 -2.559347 40 1 0 -5.980281 -1.247188 0.921800 41 1 0 -5.094452 -0.311507 -3.178040 42 1 0 -3.673209 1.985804 2.322830 43 1 0 3.094755 -1.143878 3.228894 44 1 0 -3.114160 4.364741 -1.054470 45 1 0 5.135021 -1.025690 2.246435 46 1 0 3.116526 -0.064290 -1.421099 47 1 0 7.289133 -0.391321 1.238464 48 1 0 5.289861 0.564275 -2.448641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531796 4.239663 6.295432 0.000000 5 N 4.975168 3.363729 6.045654 2.987598 0.000000 6 N 2.561259 5.340943 8.682137 3.078209 4.876047 7 N 5.885866 4.488180 6.301956 2.864410 1.349036 8 N 7.044479 4.504908 5.881153 4.817656 2.186460 9 N 9.345426 12.847102 15.736797 9.505202 11.251603 10 C 3.802648 2.863919 5.661122 1.407328 2.463467 11 C 2.834568 3.115368 6.351140 2.387083 3.818174 12 C 3.569608 2.875829 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953383 4.140460 6.364304 2.815252 5.007902 15 C 1.744671 4.161980 7.820408 2.981609 4.308589 16 C 5.224516 1.351514 3.585325 3.725909 3.281900 17 C 6.219246 3.611988 3.610803 2.754417 3.634096 18 C 2.535090 6.260176 9.942395 4.323918 5.695570 19 C 6.535734 2.337101 2.342642 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593584 21 C 5.819573 3.386854 5.775910 4.225308 1.341499 22 C 1.715362 6.011079 10.129106 5.047486 5.832005 23 C 7.479776 3.588312 1.340308 4.991883 4.852654 24 C 3.981171 7.641369 11.096621 5.128660 6.699726 25 C 7.008934 4.998161 6.173891 4.080069 2.086701 26 C 4.698799 8.731880 12.401520 6.498329 7.842350 27 C 4.972764 8.057035 11.024737 4.851525 6.790847 28 C 6.074041 10.006858 13.503216 7.428245 8.886847 29 C 6.290234 9.421871 12.245223 6.033830 7.971070 30 C 6.756131 10.315390 13.431255 7.227601 8.942967 31 C 8.189866 11.714287 14.696395 8.466614 10.204729 32 H 2.789599 2.388891 6.068043 3.304289 4.042030 33 H 3.266859 3.868573 7.410847 2.536359 2.078907 34 H 3.216427 2.282516 6.429527 3.350099 2.061162 35 H 4.400107 4.970319 6.903382 2.508308 5.191469 36 H 4.818937 3.955213 5.429820 3.119900 5.134189 37 H 3.892196 4.677699 7.063565 3.836412 5.915738 38 H 5.159640 4.537293 6.320802 0.973346 2.547339 39 H 6.418620 4.489401 4.494742 2.348036 3.910094 40 H 6.953093 2.580265 2.608275 5.832339 4.986288 41 H 8.325533 5.190410 2.590189 4.773601 5.424353 42 H 5.676764 2.968613 5.834055 4.872651 2.128624 43 H 2.451552 6.817871 11.089244 6.079576 6.629728 44 H 7.964947 5.997302 6.592025 4.683329 3.127458 45 H 4.424564 8.705424 12.639158 6.988510 8.072370 46 H 4.904320 7.432817 10.098190 3.922733 6.118512 47 H 6.775133 10.868885 14.499786 8.468397 9.800068 48 H 7.116334 9.899404 12.364262 6.201384 8.286257 6 7 8 9 10 6 N 0.000000 7 N 5.224827 0.000000 8 N 7.049329 2.253827 0.000000 9 N 7.614702 10.958476 13.049649 0.000000 10 C 3.212570 2.969938 4.411953 10.373987 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590229 2.427638 3.601581 10.458270 1.547724 13 C 4.647538 3.294182 4.151062 11.797246 1.531818 14 C 2.992281 5.402930 6.896073 10.062397 2.546721 15 C 1.296247 4.945918 6.476150 8.869245 2.534385 16 C 5.514495 4.082369 4.242818 12.910886 2.561648 17 C 5.450077 3.619744 4.526166 12.159803 2.551252 18 C 1.380626 6.098154 7.852323 6.862655 4.404754 19 C 6.839942 4.972639 4.702310 14.200877 3.854669 20 C 6.787328 4.588564 4.960684 13.510218 3.842386 21 C 6.100823 2.198877 1.322750 12.516213 3.526176 22 C 2.315741 6.492971 7.947642 7.762001 4.759990 23 C 7.360904 5.158282 5.022407 14.445674 4.320819 24 C 2.460518 6.874339 8.790690 5.387768 5.526453 25 C 6.532134 1.322009 1.355502 12.110890 4.072688 26 C 3.739746 8.072466 9.901590 4.831520 6.815085 27 C 2.841771 6.697776 8.795205 4.832428 5.588226 28 C 4.877895 8.964639 10.882449 3.509046 7.920815 29 C 4.226064 7.744949 9.882958 3.508933 6.889200 30 C 5.070861 8.817267 10.873060 2.595999 7.951753 31 C 6.474839 9.976697 12.058238 1.158023 9.281890 32 H 3.328664 4.933889 5.913579 10.941129 2.140853 33 H 3.033963 2.720939 4.204937 9.487143 2.159552 34 H 3.995583 3.302476 3.914499 11.065464 2.200596 35 H 2.751190 5.336752 7.093567 9.271095 2.809733 36 H 4.032195 5.491678 6.787317 11.024432 2.768890 37 H 3.215338 6.409064 7.848827 10.085285 3.494321 38 H 3.797860 2.055209 4.152948 9.740345 1.936727 39 H 5.212500 3.577059 4.908158 11.445799 2.724767 40 H 7.582955 5.776271 5.184045 15.051452 4.715226 41 H 7.523454 5.203280 5.605519 13.909297 4.717900 42 H 6.400251 3.226300 2.155049 13.071967 3.916515 43 H 3.358605 7.323495 8.675113 7.725190 5.770454 44 H 7.265480 2.101903 2.150913 12.360155 4.910854 45 H 4.092403 8.463796 10.134983 5.635982 7.100198 46 H 2.469254 5.932291 8.091735 5.651793 4.804771 47 H 5.842726 9.921723 11.777369 3.488640 8.902047 48 H 4.861373 7.893135 10.094112 3.487858 7.223555 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842067 4.493779 17 C 3.548183 3.661082 1.395485 3.583111 4.888552 18 C 3.670899 4.423703 5.880133 4.269738 2.216339 19 C 4.441379 4.372716 2.449588 4.855460 5.829073 20 C 4.722697 4.816539 2.436769 4.643051 6.144651 21 C 4.797881 2.528004 3.431139 6.003083 5.393371 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056732 5.074416 2.789001 5.162713 6.512456 24 C 4.939840 5.570906 7.019274 5.312000 3.585225 25 C 5.598230 3.473735 4.010459 6.515852 6.179950 26 C 6.159178 6.716590 8.316772 6.568977 4.720262 27 C 5.224663 5.822266 7.024059 5.364023 4.127365 28 C 7.354170 7.855853 9.421993 7.643067 5.971361 29 C 6.588013 7.103862 8.298228 6.630977 5.513017 30 C 7.537122 8.023647 9.412989 7.668813 6.301246 31 C 8.921034 9.361535 10.721547 8.980797 7.721404 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897710 4.203726 3.032335 35 H 2.160379 4.171548 3.510868 1.090479 2.737331 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227402 2.449601 2.686445 3.765763 3.750078 39 H 3.734351 3.917316 2.133454 3.576360 4.908109 40 H 5.159647 5.044413 3.426063 5.647457 6.479547 41 H 5.603602 5.735984 3.423553 5.339170 6.998871 42 H 4.941867 2.860904 3.751934 6.230060 5.527929 43 H 4.948928 5.362883 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797715 7.243015 7.037705 45 H 6.334190 6.887162 8.583433 6.863137 4.839232 46 H 4.579982 5.212828 6.172642 4.622204 3.727299 47 H 8.291493 8.764132 10.409931 8.611923 6.866478 48 H 7.059677 7.540794 8.549418 6.971524 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401573 4.185861 6.868536 4.128862 4.805666 22 C 6.651429 7.246888 1.368359 8.006980 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910272 7.745734 1.475051 9.257623 9.116913 25 C 4.533773 4.154336 7.383662 5.130475 4.786729 26 C 9.125239 9.106560 2.508087 10.486774 10.473623 27 C 8.098393 7.515915 2.484280 9.394702 8.888343 28 C 10.321112 10.100863 3.778926 11.674092 11.479331 29 C 9.421831 8.687401 3.763702 10.699806 10.047164 30 C 10.453332 9.913214 4.266680 11.770258 11.286010 31 C 11.807314 11.138913 5.704640 13.108807 12.500364 32 H 2.765818 3.845698 4.315069 3.985494 4.810491 33 H 4.123063 4.471046 3.658279 5.449168 5.722675 34 H 2.942118 4.210392 4.678882 4.230088 5.210257 35 H 4.552804 3.775087 4.070736 5.569208 4.934504 36 H 3.383027 2.957978 5.335179 4.158119 3.802930 37 H 4.575412 4.589125 4.290355 5.533028 5.540167 38 H 3.962987 2.852511 4.917307 5.013086 4.166521 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334820 4.693986 7.093395 3.996989 5.205243 43 H 7.566886 8.281934 2.213609 8.913899 9.544528 44 H 5.408046 4.673707 8.124525 5.877133 5.189389 45 H 9.248784 9.498285 2.735457 10.613618 10.840178 46 H 7.329500 6.550653 2.673134 8.580927 7.912127 47 H 11.257253 11.134345 4.655282 12.619151 12.511485 48 H 9.760969 8.771230 4.633784 10.983299 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756776 8.825574 0.000000 24 C 7.932679 2.536755 9.768172 0.000000 25 C 2.091380 7.701578 5.218109 8.161561 0.000000 26 C 9.016669 3.022848 11.071966 1.401331 9.327130 27 C 8.097799 3.766682 9.713786 1.400830 7.978487 28 C 10.092642 4.404630 12.174687 2.421930 10.200872 29 C 9.278352 4.948055 10.948607 2.421956 8.979581 30 C 10.209997 5.203199 12.118232 2.791769 10.042164 31 C 11.472178 6.616986 13.395276 4.229745 11.160895 32 H 4.769909 4.230657 4.837884 5.697189 5.924883 33 H 3.245938 3.816538 6.102167 4.690376 3.888578 34 H 2.642890 4.443047 5.188465 5.969795 4.134629 35 H 6.321153 4.869412 5.695638 4.862479 6.510620 36 H 5.984878 5.798557 4.303492 6.374873 6.461486 37 H 6.875292 4.678243 5.931025 5.331011 7.535735 38 H 3.771038 5.621899 5.057840 5.622009 3.251371 39 H 4.681262 7.217045 3.372359 7.354214 4.239322 40 H 4.580725 8.523530 2.163012 9.986192 5.828810 41 H 5.642688 9.388619 2.141469 9.781371 5.301362 42 H 1.081183 6.860310 4.882240 8.271683 3.152296 43 H 7.556099 1.079913 9.796089 2.941721 8.487497 44 H 3.135697 8.551156 5.751587 8.773868 1.080495 45 H 9.161685 2.727299 11.317065 2.161939 9.694087 46 H 7.452200 4.030751 8.802838 2.146602 7.216520 47 H 10.967291 5.068587 13.169403 3.406316 11.137816 48 H 9.607290 5.890285 11.100387 3.406659 9.083407 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152133 8.075718 7.531140 8.391601 33 H 5.790987 4.968580 6.890031 6.212770 7.070308 34 H 7.000878 6.436926 8.233031 7.758100 8.565616 35 H 6.182793 4.661244 7.123086 5.844523 6.977053 36 H 7.650680 6.348474 8.708108 7.583881 8.677943 37 H 6.461640 5.534603 7.555181 6.775294 7.690756 38 H 6.961040 5.265436 7.823485 6.355172 7.558994 39 H 8.745025 6.945283 9.631398 8.024837 9.310713 40 H 11.157124 10.230000 12.392813 11.561937 12.577264 41 H 11.162604 9.422451 12.094641 10.502259 11.793787 42 H 9.285905 8.598245 10.441542 9.833525 10.689264 43 H 2.916428 4.304157 4.247114 5.302388 5.277118 44 H 9.946128 8.446794 10.719032 9.338891 10.440371 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395844 3.329840 0.000000 34 H 9.944252 2.562700 1.782589 0.000000 35 H 8.225638 3.061660 4.268080 4.699101 0.000000 36 H 9.962444 2.502749 4.747445 4.522409 1.777525 37 H 9.003358 2.488264 4.908823 4.831632 1.774765 38 H 8.739347 4.038688 2.567066 3.506802 3.449901 39 H 10.467696 4.299874 4.513669 4.670838 3.444433 40 H 13.942306 4.520557 6.127526 4.696457 6.455530 41 H 12.944043 5.784582 6.577340 6.217745 5.485590 42 H 11.998169 4.678496 3.636798 2.534850 6.706993 43 H 6.619229 5.166830 4.631542 5.204889 5.932005 44 H 11.470954 6.865011 4.778153 5.186414 7.124644 45 H 4.587409 6.826097 5.996135 7.005275 6.638277 46 H 4.600929 5.591819 4.464530 5.936789 3.820765 47 H 2.674192 8.951261 7.785060 9.073331 8.137842 48 H 2.673170 8.067459 6.698155 8.297875 6.072936 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093394 4.631365 2.391059 0.000000 40 H 4.977864 6.202296 5.988741 4.955757 0.000000 41 H 4.459628 6.229436 4.725965 2.502005 4.297544 42 H 6.205803 6.991653 4.582240 5.346673 4.211615 43 H 6.842897 5.655459 6.600184 8.272002 9.364275 44 H 7.148120 8.296825 3.768505 4.600377 6.604092 45 H 7.950607 6.661361 7.481468 9.248903 11.196145 46 H 5.532085 4.945060 4.343802 5.923243 9.467858 47 H 9.688507 8.460769 8.857897 10.691064 13.300757 48 H 7.839200 7.198980 6.447399 8.003399 11.901991 41 42 43 44 45 41 H 0.000000 42 H 6.128388 0.000000 43 H 10.430952 7.511405 0.000000 44 H 5.504398 4.168696 9.340381 0.000000 45 H 11.600737 9.309127 2.267571 10.392387 0.000000 46 H 8.400483 8.020000 4.773722 7.653247 4.295278 47 H 13.147815 11.269407 4.703293 11.666455 2.461429 48 H 10.446673 10.253015 6.322238 9.328174 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550461395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000712 -0.000003194 -0.000001939 2 9 0.000000475 -0.000002430 -0.000000161 3 9 -0.000000252 0.000001272 0.000000517 4 8 -0.000000311 0.000001431 0.000000667 5 7 0.000000037 -0.000001145 0.000003051 6 7 0.000000211 -0.000000231 -0.000001517 7 7 -0.000000301 0.000000214 0.000003901 8 7 -0.000000107 -0.000001240 0.000005219 9 7 -0.000000470 0.000002735 -0.000000953 10 6 -0.000000009 0.000000024 0.000000237 11 6 0.000000168 -0.000000446 -0.000001571 12 6 0.000000182 -0.000001393 0.000001440 13 6 -0.000000057 0.000000374 0.000000298 14 6 -0.000000022 0.000001025 -0.000002752 15 6 0.000000314 -0.000001055 -0.000001647 16 6 0.000000138 -0.000000872 0.000000086 17 6 -0.000000414 0.000001927 0.000000589 18 6 0.000000314 -0.000001127 -0.000001670 19 6 0.000000081 -0.000000615 0.000000137 20 6 -0.000000472 0.000002253 0.000000689 21 6 0.000000144 -0.000002005 0.000003876 22 6 0.000000630 -0.000002718 -0.000001955 23 6 -0.000000218 0.000000973 0.000000440 24 6 0.000000134 -0.000000308 -0.000001529 25 6 -0.000000321 0.000000110 0.000005231 26 6 0.000000279 -0.000001115 -0.000001930 27 6 -0.000000202 0.000001300 -0.000000938 28 6 0.000000169 -0.000000386 -0.000001647 29 6 -0.000000482 0.000002106 -0.000000894 30 6 -0.000000237 0.000001249 -0.000001177 31 6 -0.000000148 0.000002159 -0.000001157 32 1 0.000000392 -0.000001437 -0.000001947 33 1 0.000000165 -0.000001439 0.000001581 34 1 0.000000433 -0.000002596 0.000001019 35 1 -0.000000227 0.000002011 -0.000002403 36 1 -0.000000111 0.000001481 -0.000002721 37 1 0.000000126 0.000000663 -0.000004030 38 1 -0.000000411 0.000001533 0.000001869 39 1 -0.000000600 0.000002906 0.000000783 40 1 0.000000308 -0.000001602 -0.000000033 41 1 -0.000000714 0.000003475 0.000000917 42 1 0.000000381 -0.000003147 0.000003415 43 1 0.000000834 -0.000003730 -0.000002005 44 1 -0.000000578 0.000001032 0.000006163 45 1 0.000000605 -0.000002380 -0.000002341 46 1 -0.000000306 0.000001959 -0.000000687 47 1 0.000000334 -0.000000985 -0.000002073 48 1 -0.000000597 0.000003384 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000021 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -4.55D-12 DEPred=-9.68D-12 R= 4.70D-01 Trust test= 4.70D-01 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.64374473D-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= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93965 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26362 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87170 0.00000 0.00000 0.00000 0.00000 1.87170 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 -0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A71 2.07702 -0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08729 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12655 0.00000 0.00000 -0.00000 -0.00000 3.12655 D5 -2.89925 -0.00000 0.00000 -0.00000 -0.00000 -2.89926 D6 -0.82039 -0.00000 0.00000 -0.00000 -0.00000 -0.82039 D7 1.30180 0.00000 0.00000 -0.00000 -0.00000 1.30180 D8 3.02892 0.00000 0.00000 0.00000 0.00000 3.02892 D9 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 0.00000 0.00000 0.00000 0.00000 -1.02003 D11 1.05717 0.00000 0.00000 0.00000 0.00000 1.05717 D12 3.12664 0.00000 0.00000 0.00000 0.00000 3.12664 D13 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 D14 -2.23980 0.00000 0.00000 0.00000 0.00000 -2.23980 D15 -0.17033 0.00000 0.00000 0.00000 0.00000 -0.17033 D16 -0.01991 0.00000 0.00000 0.00000 0.00000 -0.01991 D17 3.12876 0.00000 0.00000 -0.00000 -0.00000 3.12876 D18 -3.01902 0.00000 0.00000 -0.00000 -0.00000 -3.01902 D19 0.12966 0.00000 0.00000 -0.00000 -0.00000 0.12966 D20 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D25 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D26 0.01606 -0.00000 0.00000 -0.00000 -0.00000 0.01606 D27 -3.13302 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D30 -0.92776 0.00000 0.00000 -0.00000 -0.00000 -0.92776 D31 1.22533 -0.00000 0.00000 -0.00000 -0.00000 1.22533 D32 -3.00830 -0.00000 0.00000 -0.00000 -0.00000 -3.00830 D33 -2.99383 0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 -0.84074 -0.00000 0.00000 -0.00000 -0.00000 -0.84075 D35 1.20881 0.00000 0.00000 -0.00000 -0.00000 1.20881 D36 1.16618 -0.00000 0.00000 -0.00000 -0.00000 1.16618 D37 -2.96392 -0.00000 0.00000 -0.00000 -0.00000 -2.96392 D38 -0.91436 -0.00000 0.00000 -0.00000 -0.00000 -0.91437 D39 1.29074 0.00000 0.00000 0.00000 0.00000 1.29074 D40 -0.78969 -0.00000 0.00000 0.00000 0.00000 -0.78969 D41 -2.90089 0.00000 0.00000 0.00000 0.00000 -2.90089 D42 -2.94473 0.00000 0.00000 0.00000 0.00000 -2.94473 D43 1.25803 0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 0.00000 0.00000 0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 0.00000 0.00000 -2.91244 D47 1.25954 0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 -0.00000 0.00000 0.00000 0.00000 -3.04227 D49 0.10069 0.00000 0.00000 0.00000 0.00000 0.10069 D50 1.18266 -0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95757 -0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93614 -0.00000 0.00000 0.00000 0.00000 -0.93614 D53 2.20682 0.00000 0.00000 0.00000 0.00000 2.20682 D54 1.10635 0.00000 0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 -0.00000 0.00000 -0.00000 -0.00000 3.11955 D59 1.02710 -0.00000 0.00000 -0.00000 -0.00000 1.02710 D60 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05354 -0.00000 0.00000 -0.00000 -0.00000 1.05354 D62 -1.03891 -0.00000 0.00000 -0.00000 -0.00000 -1.03891 D63 1.86193 -0.00000 0.00000 -0.00000 -0.00000 1.86193 D64 -1.28271 -0.00000 0.00000 -0.00000 -0.00000 -1.28271 D65 -2.25689 -0.00000 0.00000 -0.00000 -0.00000 -2.25689 D66 0.88166 -0.00000 0.00000 -0.00000 -0.00000 0.88165 D67 -0.17296 -0.00000 0.00000 -0.00000 -0.00000 -0.17296 D68 2.96558 -0.00000 0.00000 -0.00000 -0.00000 2.96558 D69 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D70 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13522 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D72 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D73 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13272 -0.00000 0.00000 0.00000 0.00000 -3.13272 D77 3.13599 0.00000 0.00000 0.00000 0.00000 3.13599 D78 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D79 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D82 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12657 -0.00000 0.00000 0.00000 0.00000 -3.12657 D87 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95678 0.00000 0.00000 0.00001 0.00001 -2.95677 D90 0.18489 0.00000 0.00000 0.00001 0.00001 0.18490 D91 0.19305 0.00000 0.00000 0.00001 0.00001 0.19305 D92 -2.94847 -0.00000 0.00000 0.00001 0.00001 -2.94846 D93 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02122 -0.00000 0.00000 0.00000 0.00000 0.02122 D103 0.00809 -0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12045 0.00000 0.00000 0.00000 0.00000 -3.12045 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12428 -0.00000 0.00000 -0.00000 -0.00000 3.12428 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 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 0.000006 0.000004 NO Predicted change in Energy=-8.668960D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551627 2.612940 2 9 0 -3.555112 -0.922835 1.741010 3 9 0 -6.939242 -0.986349 -1.489729 4 8 0 -0.783658 0.305927 -1.222760 5 7 0 -2.202686 2.004550 0.783926 6 7 0 1.568938 -1.037415 0.238782 7 7 0 -1.993827 2.742350 -0.325996 8 7 0 -3.828388 3.466512 0.764742 9 7 0 8.696032 0.781998 -1.730468 10 6 0 -1.506526 -0.179894 -0.117313 11 6 0 -0.867708 -1.538423 0.290341 12 6 0 -1.386812 0.833843 1.046069 13 6 0 -2.976337 -0.397628 -0.489753 14 6 0 -0.783175 -2.491300 -0.904686 15 6 0 0.498408 -1.350255 0.899352 16 6 0 -3.934561 -0.763553 0.453672 17 6 0 -3.420663 -0.238445 -1.802998 18 6 0 2.668662 -0.933040 1.066938 19 6 0 -5.270121 -0.967454 0.153939 20 6 0 -4.752566 -0.434077 -2.157545 21 6 0 -3.305284 2.438793 1.412679 22 6 0 2.415554 -1.174302 2.389865 23 6 0 -5.652249 -0.795301 -1.167896 24 6 0 3.973403 -0.574190 0.479865 25 6 0 -2.992489 3.607963 -0.292921 26 6 0 5.157646 -0.666595 1.223342 27 6 0 4.033540 -0.131478 -0.847808 28 6 0 6.374793 -0.316645 0.660814 29 6 0 5.246276 0.219477 -1.421649 30 6 0 6.420282 0.128597 -0.665931 31 6 0 7.680884 0.490523 -1.255565 32 1 0 -1.519934 -1.970046 1.056752 33 1 0 -0.342321 1.143741 1.130196 34 1 0 -1.717433 0.407328 1.992975 35 1 0 -0.124238 -2.073153 -1.666328 36 1 0 -1.773013 -2.650695 -1.338330 37 1 0 -0.383635 -3.455769 -0.584258 38 1 0 -1.025752 1.241075 -1.342308 39 1 0 -2.695424 0.037676 -2.559348 40 1 0 -5.980281 -1.247191 0.921796 41 1 0 -5.094447 -0.311514 -3.178045 42 1 0 -3.673210 1.985805 2.322838 43 1 0 3.094755 -1.143867 3.228895 44 1 0 -3.114175 4.364739 -1.054466 45 1 0 5.135022 -1.025700 2.246432 46 1 0 3.116528 -0.064281 -1.421097 47 1 0 7.289137 -0.391337 1.238460 48 1 0 5.289864 0.564278 -2.448640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531794 4.239663 6.295432 0.000000 5 N 4.975165 3.363725 6.045655 2.987599 0.000000 6 N 2.561260 5.340946 8.682136 3.078210 4.876052 7 N 5.885865 4.488174 6.301952 2.864410 1.349036 8 N 7.044476 4.504902 5.881158 4.817659 2.186460 9 N 9.345426 12.847107 15.736798 9.505206 11.251617 10 C 3.802646 2.863918 5.661122 1.407328 2.463467 11 C 2.834568 3.115370 6.351139 2.387083 3.818174 12 C 3.569606 2.875828 6.369682 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140461 6.364300 2.815253 5.007902 15 C 1.744671 4.161982 7.820407 2.981608 4.308590 16 C 5.224516 1.351514 3.585325 3.725909 3.281898 17 C 6.219245 3.611988 3.610803 2.754417 3.634098 18 C 2.535090 6.260179 9.942395 4.323918 5.695574 19 C 6.535735 2.337101 2.342641 4.862627 4.317272 20 C 7.373148 4.107494 2.352134 4.144111 4.593587 21 C 5.819569 3.386851 5.775917 4.225310 1.341499 22 C 1.715362 6.011082 10.129106 5.047484 5.832005 23 C 7.479775 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641372 11.096621 5.128661 6.699734 25 C 7.008932 4.998154 6.173890 4.080070 2.086701 26 C 4.698798 8.731884 12.401520 6.498331 7.842359 27 C 4.972764 8.057038 11.024737 4.851527 6.790854 28 C 6.074041 10.006862 13.503217 7.428248 8.886858 29 C 6.290234 9.421874 12.245224 6.033833 7.971078 30 C 6.756131 10.315394 13.431255 7.227604 8.942978 31 C 8.189866 11.714292 14.696396 8.466618 10.204742 32 H 2.789600 2.388893 6.068042 3.304290 4.042029 33 H 3.266857 3.868573 7.410848 2.536358 2.078907 34 H 3.216423 2.282517 6.429530 3.350099 2.061162 35 H 4.400108 4.970320 6.903376 2.508308 5.191469 36 H 4.818938 3.955213 5.429815 3.119903 5.134189 37 H 3.892198 4.677702 7.063561 3.836413 5.915738 38 H 5.159639 4.537291 6.320800 0.973346 2.547340 39 H 6.418618 4.489401 4.494741 2.348037 3.910098 40 H 6.953094 2.580265 2.608275 5.832339 4.986286 41 H 8.325531 5.190410 2.590189 4.773602 5.424357 42 H 5.676759 2.968612 5.834067 4.872654 2.128624 43 H 2.451552 6.817873 11.089244 6.079574 6.629728 44 H 7.964945 5.997295 6.592020 4.683331 3.127458 45 H 4.424564 8.705427 12.639158 6.988512 8.072379 46 H 4.904320 7.432820 10.098189 3.922734 6.118516 47 H 6.775133 10.868890 14.499787 8.468400 9.800080 48 H 7.116335 9.899408 12.364263 6.201387 8.286265 6 7 8 9 10 6 N 0.000000 7 N 5.224833 0.000000 8 N 7.049334 2.253827 0.000000 9 N 7.614702 10.958494 13.049666 0.000000 10 C 3.212572 2.969936 4.411955 10.373991 0.000000 11 C 2.488154 4.469119 5.834386 10.046549 1.555593 12 C 3.590233 2.427638 3.601581 10.458279 1.547724 13 C 4.647539 3.294178 4.151064 11.797250 1.531818 14 C 2.992279 5.402929 6.896073 10.062394 2.546721 15 C 1.296247 4.945920 6.476151 8.869245 2.534385 16 C 5.514497 4.082363 4.242816 12.910890 2.561648 17 C 5.450077 3.619742 4.526172 12.159805 2.551252 18 C 1.380626 6.098160 7.852327 6.862655 4.404755 19 C 6.839942 4.972633 4.702310 14.200880 3.854669 20 C 6.787327 4.588562 4.960691 13.510219 3.842386 21 C 6.100827 2.198877 1.322750 12.516227 3.526178 22 C 2.315741 6.492974 7.947641 7.762001 4.759989 23 C 7.360904 5.158277 5.022411 14.445676 4.320819 24 C 2.460518 6.874349 8.790698 5.387769 5.526455 25 C 6.532140 1.322009 1.355502 12.110910 4.072688 26 C 3.739745 8.072479 9.901601 4.831521 6.815088 27 C 2.841771 6.697785 8.795213 4.832428 5.588229 28 C 4.877895 8.964655 10.882462 3.509046 7.920818 29 C 4.226065 7.744962 9.882969 3.508934 6.889203 30 C 5.070861 8.817283 10.873074 2.595999 7.951756 31 C 6.474840 9.976715 12.058254 1.158023 9.281894 32 H 3.328664 4.933887 5.913577 10.941129 2.140853 33 H 3.033969 2.720940 4.204936 9.487153 2.159551 34 H 3.995585 3.302476 3.914499 11.065471 2.200596 35 H 2.751190 5.336751 7.093568 9.271094 2.809732 36 H 4.032194 5.491676 6.787319 11.024430 2.768890 37 H 3.215334 6.409063 7.848828 10.085278 3.494321 38 H 3.797865 2.055209 4.152951 9.740355 1.936726 39 H 5.212498 3.577060 4.908166 11.445800 2.724767 40 H 7.582956 5.776265 5.184043 15.051455 4.715226 41 H 7.523452 5.203279 5.605529 13.909298 4.717900 42 H 6.400254 3.226300 2.155049 13.071977 3.916517 43 H 3.358605 7.323496 8.675112 7.725189 5.770454 44 H 7.265487 2.101903 2.150913 12.360178 4.910854 45 H 4.092402 8.463810 10.134994 5.635983 7.100200 46 H 2.469256 5.932297 8.091740 5.651793 4.804773 47 H 5.842726 9.921740 11.777384 3.488640 8.902050 48 H 4.861373 7.893147 10.094123 3.487858 7.223558 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888921 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842067 4.493780 17 C 3.548182 3.661084 1.395485 3.583108 4.888551 18 C 3.670899 4.423706 5.880133 4.269737 2.216339 19 C 4.441379 4.372717 2.449588 4.855458 5.829073 20 C 4.722695 4.816540 2.436769 4.643047 6.144650 21 C 4.797881 2.528004 3.431143 6.003085 5.393372 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056730 5.074417 2.789001 5.162710 6.512455 24 C 4.939840 5.570911 7.019275 5.311998 3.585225 25 C 5.598230 3.473735 4.010457 6.515852 6.179951 26 C 6.159177 6.716597 8.316774 6.568973 4.720261 27 C 5.224664 5.822270 7.024060 5.364023 4.127366 28 C 7.354169 7.855861 9.421995 7.643063 5.971361 29 C 6.588013 7.103867 8.298230 6.630976 5.513017 30 C 7.537122 8.023654 9.412991 7.668811 6.301246 31 C 8.921035 9.361543 10.721550 8.980795 7.721405 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189107 2.641994 34 H 2.721569 1.089888 2.897712 4.203726 3.032335 35 H 2.160379 4.171548 3.510866 1.090479 2.737331 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722551 38 H 3.227403 2.449601 2.686444 3.765764 3.750079 39 H 3.734349 3.917318 2.133454 3.576356 4.908108 40 H 5.159647 5.044413 3.426063 5.647456 6.479548 41 H 5.603600 5.735986 3.423553 5.339165 6.998869 42 H 4.941869 2.860904 3.751940 6.230062 5.527929 43 H 4.948928 5.362882 7.158448 5.825840 3.494337 44 H 6.457743 4.456822 4.797712 7.243015 7.037707 45 H 6.334189 6.887169 8.583434 6.863133 4.839231 46 H 4.579984 5.212831 6.172644 4.622206 3.727300 47 H 8.291492 8.764141 10.409933 8.611918 6.866478 48 H 7.059679 7.540800 8.549420 6.971525 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767487 0.000000 19 C 1.383884 2.789543 7.991184 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401574 4.185868 6.868539 4.128865 4.805674 22 C 6.651430 7.246886 1.368359 8.006981 8.521081 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910274 7.745734 1.475051 9.257624 9.116912 25 C 4.533769 4.154337 7.383668 5.130470 4.786730 26 C 9.125241 9.106560 2.508086 10.486775 10.473622 27 C 8.098396 7.515915 2.484280 9.394704 8.888343 28 C 10.321115 10.100863 3.778926 11.674094 11.479331 29 C 9.421834 8.687402 3.763702 10.699807 10.047164 30 C 10.453335 9.913215 4.266680 11.770260 11.286011 31 C 11.807318 11.138914 5.704640 13.108810 12.500365 32 H 2.765819 3.845697 4.315069 3.985494 4.810490 33 H 4.123063 4.471047 3.658284 5.449168 5.722675 34 H 2.942120 4.210395 4.678884 4.230091 5.210260 35 H 4.552803 3.775082 4.070736 5.569205 4.934499 36 H 3.383026 2.957975 5.335178 4.158116 3.802926 37 H 4.575413 4.589122 4.290353 5.533027 5.540163 38 H 3.962985 2.852510 4.917310 5.013084 4.166520 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153605 3.872172 8.655864 1.082675 3.413324 41 H 3.839146 2.167405 8.869725 3.400475 1.083201 42 H 3.334825 4.693996 7.093397 3.996997 5.205254 43 H 7.566887 8.281933 2.213608 8.913900 9.544526 44 H 5.408040 4.673707 8.124532 5.877127 5.189387 45 H 9.248786 9.498284 2.735457 10.613619 10.840177 46 H 7.329502 6.550652 2.673134 8.580928 7.912126 47 H 11.257256 11.134345 4.655281 12.619153 12.511485 48 H 9.760972 8.771231 4.633784 10.983301 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756783 8.825574 0.000000 24 C 7.932685 2.536755 9.768172 0.000000 25 C 2.091380 7.701580 5.218107 8.161572 0.000000 26 C 9.016678 3.022848 11.071966 1.401331 9.327143 27 C 8.097805 3.766681 9.713786 1.400830 7.978497 28 C 10.092652 4.404629 12.174688 2.421930 10.200888 29 C 9.278360 4.948055 10.948608 2.421956 8.979594 30 C 10.210007 5.203199 12.118233 2.791769 10.042180 31 C 11.472191 6.616986 13.395278 4.229745 11.160914 32 H 4.769908 4.230657 4.837884 5.697188 5.924882 33 H 3.245937 3.816538 6.102168 4.690382 3.888578 34 H 2.642890 4.443046 5.188468 5.969798 4.134629 35 H 6.321154 4.869413 5.695634 4.862478 6.510621 36 H 5.984880 5.798557 4.303488 6.374872 6.461486 37 H 6.875293 4.678243 5.931022 5.331007 7.535735 38 H 3.771041 5.621899 5.057838 5.622015 3.251373 39 H 4.681270 7.217043 3.372359 7.354213 4.239326 40 H 4.580726 8.523532 2.163012 9.986194 5.828804 41 H 5.642698 9.388617 2.141469 9.781370 5.301365 42 H 1.081183 6.860307 4.882251 8.271687 3.152296 43 H 7.556096 1.079913 9.796089 2.941721 8.487498 44 H 3.135697 8.551158 5.751583 8.773879 1.080495 45 H 9.161693 2.727300 11.317065 2.161939 9.694100 46 H 7.452204 4.030750 8.802838 2.146602 7.216526 47 H 10.967303 5.068587 13.169404 3.406316 11.137834 48 H 9.607298 5.890285 11.100388 3.406659 9.083420 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805645 6.152134 8.075717 7.531140 8.391601 33 H 5.790996 4.968586 6.890040 6.212776 7.070317 34 H 7.000883 6.436928 8.233037 7.758104 8.565621 35 H 6.182791 4.661244 7.123083 5.844523 6.977051 36 H 7.650676 6.348474 8.708105 7.583881 8.677941 37 H 6.461633 5.534601 7.555173 6.775290 7.690750 38 H 6.961047 5.265441 7.823494 6.355179 7.559002 39 H 8.745025 6.945282 9.631398 8.024837 9.310714 40 H 11.157126 10.230002 12.392816 11.561939 12.577267 41 H 11.162603 9.422450 12.094640 10.502258 11.793786 42 H 9.285911 8.598249 10.441549 9.833531 10.689272 43 H 2.916428 4.304156 4.247114 5.302387 5.277117 44 H 9.946143 8.446805 10.719051 9.338906 10.440389 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395853 3.329841 0.000000 34 H 9.944259 2.562699 1.782589 0.000000 35 H 8.225636 3.061660 4.268081 4.699101 0.000000 36 H 9.962442 2.502748 4.747446 4.522408 1.777525 37 H 9.003351 2.488265 4.908824 4.831631 1.774765 38 H 8.739357 4.038688 2.567066 3.506803 3.449901 39 H 10.467697 4.299873 4.513669 4.670841 3.444427 40 H 13.942309 4.520557 6.127527 4.696460 6.455528 41 H 12.944043 5.784581 6.577340 6.217749 5.485584 42 H 11.998178 4.678497 3.636796 2.534850 6.706995 43 H 6.619229 5.166830 4.631542 5.204888 5.932007 44 H 11.470976 6.865009 4.778154 5.186414 7.124644 45 H 4.587409 6.826095 5.996144 7.005280 6.638273 46 H 4.600929 5.591820 4.464532 5.936790 3.820768 47 H 2.674192 8.951260 7.785071 9.073337 8.137839 48 H 2.673171 8.067461 6.698160 8.297878 6.072937 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962863 4.800760 0.000000 39 H 3.093391 4.631362 2.391058 0.000000 40 H 4.977861 6.202295 5.988739 4.955757 0.000000 41 H 4.459623 6.229431 4.725964 2.502005 4.297544 42 H 6.205806 6.991655 4.582243 5.346682 4.211622 43 H 6.842897 5.655460 6.600184 8.272000 9.364276 44 H 7.148119 8.296824 3.768507 4.600380 6.604084 45 H 7.950602 6.661353 7.481475 9.248902 11.196147 46 H 5.532088 4.945061 4.343805 5.923242 9.467860 47 H 9.688503 8.460760 8.857906 10.691064 13.300760 48 H 7.839201 7.198978 6.447405 8.003399 11.901993 41 42 43 44 45 41 H 0.000000 42 H 6.128401 0.000000 43 H 10.430950 7.511400 0.000000 44 H 5.504399 4.168696 9.340382 0.000000 45 H 11.600735 9.309133 2.267573 10.392402 0.000000 46 H 8.400482 8.020003 4.773721 7.653254 4.295278 47 H 13.147814 11.269415 4.703293 11.666476 2.461429 48 H 10.446672 10.253021 6.322236 9.328189 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617514 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7548319817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3139 599. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003126 -0.000002001 2 9 0.000000470 -0.000002430 -0.000000214 3 9 -0.000000300 0.000001302 0.000000519 4 8 -0.000000319 0.000001372 0.000000646 5 7 -0.000000105 -0.000001213 0.000003235 6 7 0.000000158 -0.000000123 -0.000001548 7 7 -0.000000126 0.000000252 0.000003866 8 7 0.000000041 -0.000001311 0.000005269 9 7 -0.000000490 0.000002802 -0.000000941 10 6 -0.000000005 -0.000000021 0.000000250 11 6 0.000000150 -0.000000418 -0.000001562 12 6 0.000000197 -0.000001417 0.000001406 13 6 -0.000000126 0.000000344 0.000000308 14 6 -0.000000026 0.000001016 -0.000002771 15 6 0.000000254 -0.000001156 -0.000001626 16 6 0.000000176 -0.000000867 0.000000085 17 6 -0.000000379 0.000001916 0.000000635 18 6 0.000000329 -0.000001101 -0.000001624 19 6 0.000000118 -0.000000605 0.000000161 20 6 -0.000000475 0.000002275 0.000000670 21 6 0.000000092 -0.000001980 0.000003769 22 6 0.000000667 -0.000002833 -0.000001874 23 6 -0.000000209 0.000000964 0.000000454 24 6 0.000000179 -0.000000305 -0.000001540 25 6 -0.000000525 0.000000182 0.000005247 26 6 0.000000284 -0.000001137 -0.000001926 27 6 -0.000000199 0.000001279 -0.000000931 28 6 0.000000151 -0.000000372 -0.000001614 29 6 -0.000000443 0.000002114 -0.000000901 30 6 -0.000000238 0.000001280 -0.000001205 31 6 -0.000000158 0.000002097 -0.000001161 32 1 0.000000403 -0.000001433 -0.000001954 33 1 0.000000193 -0.000001431 0.000001598 34 1 0.000000421 -0.000002583 0.000000988 35 1 -0.000000229 0.000002005 -0.000002396 36 1 -0.000000098 0.000001482 -0.000002720 37 1 0.000000124 0.000000664 -0.000004027 38 1 -0.000000395 0.000001564 0.000001867 39 1 -0.000000590 0.000002904 0.000000783 40 1 0.000000307 -0.000001598 -0.000000027 41 1 -0.000000724 0.000003488 0.000000906 42 1 0.000000400 -0.000003123 0.000003337 43 1 0.000000826 -0.000003737 -0.000002029 44 1 -0.000000547 0.000001027 0.000006168 45 1 0.000000605 -0.000002366 -0.000002360 46 1 -0.000000318 0.000001940 -0.000000705 47 1 0.000000341 -0.000000959 -0.000002072 48 1 -0.000000592 0.000003377 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 RMS 0.000001693 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 0.000000044 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 Trust test= 0.00D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.65389248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93965 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87170 -0.00000 0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91094 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 -0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08729 A79 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D4 3.12655 -0.00000 0.00000 0.00000 0.00000 3.12656 D5 -2.89926 0.00000 0.00000 0.00001 0.00001 -2.89924 D6 -0.82039 0.00000 0.00000 0.00001 0.00001 -0.82038 D7 1.30180 -0.00000 0.00000 0.00001 0.00001 1.30181 D8 3.02892 0.00000 0.00000 -0.00001 -0.00001 3.02892 D9 0.01409 -0.00000 0.00000 -0.00000 -0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 -0.00001 -0.00001 -1.02005 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.368138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551660 2.612933 2 9 0 -3.555104 -0.922855 1.741011 3 9 0 -6.939254 -0.986314 -1.489708 4 8 0 -0.783659 0.305913 -1.222765 5 7 0 -2.202668 2.004544 0.783922 6 7 0 1.568934 -1.037423 0.238780 7 7 0 -1.993788 2.742351 -0.325991 8 7 0 -3.828364 3.466512 0.764723 9 7 0 8.696017 0.782043 -1.730461 10 6 0 -1.506524 -0.179906 -0.117316 11 6 0 -0.867711 -1.538437 0.290335 12 6 0 -1.386804 0.833830 1.046066 13 6 0 -2.976339 -0.397631 -0.489751 14 6 0 -0.783180 -2.491311 -0.904694 15 6 0 0.498405 -1.350274 0.899347 16 6 0 -3.934560 -0.763560 0.453677 17 6 0 -3.420672 -0.238431 -1.802991 18 6 0 2.668658 -0.933053 1.066937 19 6 0 -5.270122 -0.967448 0.153950 20 6 0 -4.752578 -0.434050 -2.157532 21 6 0 -3.305274 2.438785 1.412660 22 6 0 2.415551 -1.174332 2.389861 23 6 0 -5.652258 -0.795279 -1.167881 24 6 0 3.973397 -0.574192 0.479866 25 6 0 -2.992449 3.607966 -0.292926 26 6 0 5.157636 -0.666549 1.223356 27 6 0 4.033538 -0.131517 -0.847819 28 6 0 6.374779 -0.316588 0.660831 29 6 0 5.246271 0.219448 -1.421659 30 6 0 6.420272 0.128617 -0.665927 31 6 0 7.680871 0.490556 -1.255559 32 1 0 -1.519938 -1.970062 1.056744 33 1 0 -0.342310 1.143719 1.130197 34 1 0 -1.717431 0.407316 1.992970 35 1 0 -0.124238 -2.073165 -1.666333 36 1 0 -1.773017 -2.650699 -1.338342 37 1 0 -0.383646 -3.455784 -0.584268 38 1 0 -1.025739 1.241065 -1.342306 39 1 0 -2.695436 0.037694 -2.559342 40 1 0 -5.980280 -1.247187 0.921808 41 1 0 -5.094465 -0.311474 -3.178028 42 1 0 -3.673216 1.985792 2.322811 43 1 0 3.094752 -1.143906 3.228892 44 1 0 -3.114120 4.364749 -1.054467 45 1 0 5.135010 -1.025620 2.246458 46 1 0 3.116529 -0.064357 -1.421119 47 1 0 7.289119 -0.391241 1.238488 48 1 0 5.289861 0.564220 -2.448660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531800 4.239663 6.295432 0.000000 5 N 4.975171 3.363743 6.045649 2.987596 0.000000 6 N 2.561259 5.340935 8.682140 3.078207 4.876035 7 N 5.885865 4.488201 6.301969 2.864410 1.349037 8 N 7.044485 4.504925 5.881135 4.817647 2.186460 9 N 9.345427 12.847091 15.736796 9.505193 11.251576 10 C 3.802649 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115362 6.351144 2.387083 3.818174 12 C 3.569611 2.875833 6.369676 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953382 4.140456 6.364316 2.815249 5.007902 15 C 1.744671 4.161973 7.820411 2.981610 4.308587 16 C 5.224512 1.351514 3.585325 3.725910 3.281906 17 C 6.219249 3.611988 3.610803 2.754417 3.634088 18 C 2.535090 6.260167 9.942396 4.323917 5.695558 19 C 6.535731 2.337100 2.342641 4.862627 4.317277 20 C 7.373152 4.107494 2.352134 4.144111 4.593576 21 C 5.819580 3.386865 5.775886 4.225299 1.341499 22 C 1.715362 6.011071 10.129106 5.047488 5.832001 23 C 7.479775 3.588312 1.340308 4.991883 4.852651 24 C 3.981172 7.641360 11.096622 5.128656 6.699709 25 C 7.008935 4.998182 6.173894 4.080063 2.086701 26 C 4.698799 8.731866 12.401521 6.498320 7.842315 27 C 4.972765 8.057030 11.024739 4.851527 6.790846 28 C 6.074042 10.006844 13.503216 7.428235 8.886811 29 C 6.290235 9.421865 12.245224 6.033829 7.971063 30 C 6.756132 10.315380 13.431255 7.227594 8.942944 31 C 8.189868 11.714277 14.696395 8.466607 10.204704 32 H 2.789599 2.388883 6.068045 3.304289 4.042034 33 H 3.266859 3.868574 7.410844 2.536363 2.078907 34 H 3.216433 2.282516 6.429517 3.350099 2.061162 35 H 4.400103 4.970317 6.903397 2.508307 5.191468 36 H 4.818937 3.955211 5.429834 3.119894 5.134189 37 H 3.892194 4.677691 7.063576 3.836411 5.915738 38 H 5.159639 4.537299 6.320808 0.973346 2.547334 39 H 6.418625 4.489401 4.494742 2.348036 3.910082 40 H 6.953088 2.580264 2.608275 5.832340 4.986294 41 H 8.325537 5.190410 2.590189 4.773602 5.424341 42 H 5.676776 2.968614 5.834014 4.872642 2.128624 43 H 2.451551 6.817862 11.089243 6.079580 6.629726 44 H 7.964946 5.997326 6.592037 4.683324 3.127458 45 H 4.424565 8.705408 12.639159 6.988500 8.072324 46 H 4.904321 7.432818 10.098193 3.922743 6.118530 47 H 6.775133 10.868869 14.499785 8.468384 9.800022 48 H 7.116336 9.899401 12.364263 6.201386 8.286260 6 7 8 9 10 6 N 0.000000 7 N 5.224811 0.000000 8 N 7.049317 2.253827 0.000000 9 N 7.614702 10.958433 13.049614 0.000000 10 C 3.212567 2.969942 4.411949 10.373979 0.000000 11 C 2.488154 4.469123 5.834383 10.046548 1.555593 12 C 3.590220 2.427638 3.601581 10.458253 1.547724 13 C 4.647537 3.294194 4.151055 11.797240 1.531818 14 C 2.992284 5.402933 6.896068 10.062400 2.546721 15 C 1.296247 4.945913 6.476147 8.869245 2.534385 16 C 5.514492 4.082388 4.242821 12.910879 2.561648 17 C 5.450081 3.619750 4.526143 12.159801 2.551252 18 C 1.380626 6.098134 7.852312 6.862655 4.404751 19 C 6.839940 4.972657 4.702309 14.200872 3.854669 20 C 6.787333 4.588572 4.960658 13.510218 3.842387 21 C 6.100813 2.198877 1.322750 12.516189 3.526169 22 C 2.315740 6.492960 7.947640 7.762004 4.759989 23 C 7.360906 5.158296 5.022391 14.445672 4.320819 24 C 2.460518 6.874311 8.790671 5.387769 5.526448 25 C 6.532118 1.322009 1.355502 12.110845 4.072688 26 C 3.739748 8.072418 9.901551 4.831521 6.815075 27 C 2.841766 6.697766 8.795203 4.832428 5.588226 28 C 4.877897 8.964588 10.882406 3.509047 7.920805 29 C 4.226061 7.744932 9.882949 3.508934 6.889197 30 C 5.070860 8.817231 10.873032 2.596000 7.951746 31 C 6.474839 9.976657 12.058206 1.158023 9.281883 32 H 3.328664 4.933896 5.913581 10.941130 2.140854 33 H 3.033951 2.720935 4.204938 9.487124 2.159552 34 H 3.995578 3.302476 3.914500 11.065453 2.200595 35 H 2.751191 5.336753 7.093561 9.271096 2.809734 36 H 4.032196 5.491683 6.787312 11.024434 2.768888 37 H 3.215345 6.409067 7.848824 10.085297 3.494320 38 H 3.797850 2.055207 4.152938 9.740323 1.936727 39 H 5.212506 3.577057 4.908129 11.445798 2.724767 40 H 7.582952 5.776292 5.184051 15.051445 4.715226 41 H 7.523461 5.203284 5.605486 13.909300 4.717900 42 H 6.400246 3.226300 2.155049 13.071952 3.916506 43 H 3.358605 7.323484 8.675115 7.725194 5.770455 44 H 7.265463 2.101903 2.150913 12.360100 4.910856 45 H 4.092409 8.463738 10.134933 5.635983 7.100186 46 H 2.469246 5.932306 8.091754 5.651793 4.804777 47 H 5.842729 9.921661 11.777315 3.488640 8.902034 48 H 4.861368 7.893131 10.094115 3.487858 7.223555 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521167 2.530188 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888918 3.861472 2.489777 0.000000 16 C 3.167440 3.064904 1.393609 3.842069 4.493777 17 C 3.548189 3.661078 1.395485 3.583123 4.888557 18 C 3.670900 4.423695 5.880131 4.269740 2.216339 19 C 4.441380 4.372715 2.449588 4.855465 5.829072 20 C 4.722702 4.816534 2.436769 4.643065 6.144656 21 C 4.797877 2.528004 3.431126 6.003078 5.393370 22 C 3.914127 4.505153 6.161811 4.777071 2.434757 23 C 5.056735 5.074412 2.789001 5.162724 6.512458 24 C 4.939840 5.570894 7.019271 5.312003 3.585225 25 C 5.598230 3.473735 4.010463 6.515851 6.179945 26 C 6.159182 6.716566 8.316766 6.568991 4.720264 27 C 5.224658 5.822267 7.024059 5.364012 4.127362 28 C 7.354172 7.855828 9.421986 7.643080 5.971363 29 C 6.588009 7.103859 8.298226 6.630968 5.513014 30 C 7.537121 8.023632 9.412984 7.668816 6.301246 31 C 8.921034 9.361519 10.721542 8.980801 7.721405 32 H 1.095026 2.807070 2.642970 2.159110 2.117219 33 H 2.859261 1.092738 3.455155 4.189104 2.641987 34 H 2.721570 1.089888 2.897705 4.203727 3.032336 35 H 2.160379 4.171547 3.510875 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697350 4.010397 1.092020 2.722554 38 H 3.227402 2.449598 2.686451 3.765763 3.750074 39 H 3.734358 3.917310 2.133453 3.576374 4.908116 40 H 5.159646 5.044412 3.426063 5.647460 6.479544 41 H 5.603609 5.735978 3.423553 5.339187 6.998877 42 H 4.941863 2.860904 3.751913 6.230052 5.527930 43 H 4.948927 5.362882 7.158448 5.825838 3.494336 44 H 6.457744 4.456821 4.797724 7.243015 7.037699 45 H 6.334198 6.887129 8.583426 6.863161 4.839237 46 H 4.579974 5.212845 6.172646 4.622178 3.727294 47 H 8.291497 8.764101 10.409922 8.611941 6.866481 48 H 7.059671 7.540799 8.549418 6.971508 6.150812 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767490 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106846 2.428026 0.000000 21 C 3.401567 4.185835 6.868529 4.128850 4.805637 22 C 6.651425 7.246891 1.368360 8.006977 8.521085 23 C 2.362402 2.386089 8.616904 1.386689 1.385395 24 C 7.910267 7.745736 1.475051 9.257619 9.116915 25 C 4.533787 4.154328 7.383645 5.130488 4.786722 26 C 9.125230 9.106559 2.508087 10.486768 10.473624 27 C 8.098391 7.515918 2.484280 9.394701 8.888347 28 C 10.321103 10.100861 3.778927 11.674086 11.479332 29 C 9.421828 8.687403 3.763702 10.699803 10.047167 30 C 10.453326 9.913214 4.266681 11.770253 11.286011 31 C 11.807308 11.138912 5.704641 13.108803 12.500364 32 H 2.765816 3.845702 4.315069 3.985493 4.810496 33 H 4.123063 4.471045 3.658267 5.449166 5.722672 34 H 2.942113 4.210385 4.678879 4.230081 5.210248 35 H 4.552808 3.775103 4.070735 5.569216 4.934522 36 H 3.383031 2.957990 5.335180 4.158127 3.802945 37 H 4.575411 4.589136 4.290362 5.533031 5.540180 38 H 3.962993 2.852515 4.917296 5.013093 4.166526 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334801 4.693952 7.093394 3.996961 5.205202 43 H 7.566882 8.281937 2.213609 8.913895 9.544530 44 H 5.408065 4.673706 8.124505 5.877154 5.189390 45 H 9.248775 9.498284 2.735458 10.613612 10.840179 46 H 7.329502 6.550659 2.673134 8.580929 7.912132 47 H 11.257243 11.134342 4.655282 12.619143 12.511485 48 H 9.760968 8.771233 4.633784 10.983298 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836474 0.000000 23 C 4.756753 8.825574 0.000000 24 C 7.932666 2.536756 9.768172 0.000000 25 C 2.091380 7.701571 5.218113 8.161536 0.000000 26 C 9.016639 3.022847 11.071964 1.401331 9.327083 27 C 8.097801 3.766685 9.713787 1.400830 7.978479 28 C 10.092610 4.404629 12.174685 2.421930 10.200821 29 C 9.278349 4.948058 10.948608 2.421956 8.979566 30 C 10.209978 5.203201 12.118231 2.791770 10.042127 31 C 11.472157 6.616988 13.395275 4.229746 11.160854 32 H 4.769909 4.230657 4.837886 5.697189 5.924888 33 H 3.245942 3.816532 6.102165 4.690360 3.888577 34 H 2.642891 4.443048 5.188456 5.969788 4.134629 35 H 6.321147 4.869409 5.695652 4.862479 6.510617 36 H 5.984871 5.798557 4.303505 6.374875 6.461486 37 H 6.875287 4.678245 5.931034 5.331020 7.535735 38 H 3.771029 5.621894 5.057846 5.621995 3.251364 39 H 4.681233 7.217050 3.372359 7.354218 4.239305 40 H 4.580719 8.523525 2.163012 9.986187 5.828828 41 H 5.642654 9.388624 2.141469 9.781377 5.301348 42 H 1.081183 6.860318 4.882202 8.271678 3.152296 43 H 7.556104 1.079913 9.796088 2.941722 8.487491 44 H 3.135697 8.551145 5.751599 8.773837 1.080495 45 H 9.161644 2.727295 11.317063 2.161939 9.694029 46 H 7.452220 4.030755 8.802841 2.146602 7.216536 47 H 10.967249 5.068585 13.169400 3.406317 11.137753 48 H 9.607296 5.890289 11.100388 3.406659 9.083405 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790869 1.386792 2.428503 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722401 2.455587 2.455273 1.437976 32 H 6.805651 6.152129 8.075722 7.531136 8.391601 33 H 5.790954 4.968583 6.890000 6.212768 7.070290 34 H 7.000859 6.436930 8.233013 7.758101 8.565606 35 H 6.182804 4.661229 7.123095 5.844511 6.977052 36 H 7.650692 6.348461 8.708120 7.583870 8.677944 37 H 6.461667 5.534593 7.555206 6.775287 7.690767 38 H 6.961015 5.265432 7.823459 6.355164 7.558975 39 H 8.745027 6.945288 9.631398 8.024841 9.310715 40 H 11.157116 10.229998 12.392805 11.561934 12.577258 41 H 11.162609 9.422457 12.094645 10.502263 11.793790 42 H 9.285884 8.598252 10.441520 9.833528 10.689253 43 H 2.916424 4.304163 4.247113 5.302394 5.277121 44 H 9.946074 8.446782 10.718973 9.338870 10.440326 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395826 3.329840 0.000000 34 H 9.944242 2.562703 1.782590 0.000000 35 H 8.225638 3.061660 4.268077 4.699101 0.000000 36 H 9.962446 2.502750 4.747443 4.522410 1.777525 37 H 9.003369 2.488263 4.908821 4.831633 1.774765 38 H 8.739327 4.038689 2.567064 3.506800 3.449901 39 H 10.467697 4.299879 4.513667 4.670831 3.444452 40 H 13.942300 4.520554 6.127525 4.696451 6.455536 41 H 12.944047 5.784588 6.577337 6.217736 5.485612 42 H 11.998156 4.678494 3.636804 2.534852 6.706985 43 H 6.619233 5.166829 4.631538 5.204892 5.932002 44 H 11.470904 6.865017 4.778150 5.186414 7.124642 45 H 4.587409 6.826106 5.996092 7.005249 6.638296 46 H 4.600929 5.591811 4.464553 5.936805 3.820735 47 H 2.674193 8.951267 7.785021 9.073306 8.137857 48 H 2.673171 8.067453 6.698163 8.297882 6.072916 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800759 0.000000 39 H 3.093405 4.631379 2.391060 0.000000 40 H 4.977870 6.202296 5.988747 4.955757 0.000000 41 H 4.459645 6.229453 4.725969 2.502005 4.297544 42 H 6.205792 6.991647 4.582230 5.346640 4.211593 43 H 6.842896 5.655460 6.600180 8.272007 9.364268 44 H 7.148122 8.296825 3.768500 4.600364 6.604118 45 H 7.950630 6.661402 7.481438 9.248905 11.196136 46 H 5.532059 4.945030 4.343814 5.923251 9.467858 47 H 9.688525 8.460803 8.857865 10.691064 13.300748 48 H 7.839180 7.198963 6.447398 8.003402 11.901989 41 42 43 44 45 41 H 0.000000 42 H 6.128344 0.000000 43 H 10.430956 7.511417 0.000000 44 H 5.504392 4.168696 9.340371 0.000000 45 H 11.600742 9.309097 2.267558 10.392321 0.000000 46 H 8.400490 8.020022 4.773730 7.653261 4.295278 47 H 13.147819 11.269376 4.703289 11.666382 2.461428 48 H 10.446677 10.253026 6.322245 9.328167 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556044205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 4.87D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000734 -0.000003386 -0.000001882 2 9 0.000000492 -0.000002424 -0.000000049 3 9 -0.000000164 0.000001249 0.000000526 4 8 -0.000000362 0.000001464 0.000000711 5 7 0.000000325 -0.000001087 0.000002730 6 7 0.000000155 -0.000000384 -0.000001473 7 7 -0.000000788 0.000000005 0.000003810 8 7 -0.000000588 -0.000001378 0.000004927 9 7 -0.000000430 0.000002696 -0.000000971 10 6 0.000000033 0.000000037 0.000000207 11 6 0.000000237 -0.000000522 -0.000001623 12 6 0.000000152 -0.000001401 0.000001554 13 6 0.000000127 0.000000382 0.000000287 14 6 -0.000000033 0.000001064 -0.000002740 15 6 0.000000357 -0.000000831 -0.000001700 16 6 0.000000044 -0.000000927 0.000000033 17 6 -0.000000512 0.000001937 0.000000505 18 6 0.000000302 -0.000001266 -0.000001737 19 6 0.000000039 -0.000000607 0.000000108 20 6 -0.000000442 0.000002233 0.000000736 21 6 0.000000330 -0.000001808 0.000004180 22 6 0.000000575 -0.000002474 -0.000001956 23 6 -0.000000259 0.000001034 0.000000407 24 6 0.000000092 -0.000000325 -0.000001483 25 6 0.000000334 0.000000301 0.000005483 26 6 0.000000378 -0.000001131 -0.000001931 27 6 -0.000000143 0.000001403 -0.000001026 28 6 0.000000250 -0.000000328 -0.000001928 29 6 -0.000000303 0.000002142 -0.000000804 30 6 -0.000000158 0.000001230 -0.000001171 31 6 -0.000000506 0.000002136 -0.000000987 32 1 0.000000395 -0.000001423 -0.000001955 33 1 0.000000102 -0.000001404 0.000001559 34 1 0.000000435 -0.000002612 0.000001068 35 1 -0.000000238 0.000002008 -0.000002403 36 1 -0.000000148 0.000001483 -0.000002731 37 1 0.000000121 0.000000657 -0.000004032 38 1 -0.000000436 0.000001512 0.000001868 39 1 -0.000000603 0.000002890 0.000000767 40 1 0.000000316 -0.000001603 -0.000000033 41 1 -0.000000702 0.000003462 0.000000925 42 1 0.000000357 -0.000003201 0.000003494 43 1 0.000000849 -0.000003728 -0.000001960 44 1 -0.000000646 0.000001024 0.000006159 45 1 0.000000596 -0.000002435 -0.000002302 46 1 -0.000000327 0.000001978 -0.000000681 47 1 0.000000280 -0.000001027 -0.000002076 48 1 -0.000000618 0.000003388 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001697 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 0.000000075 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= 1.86D-11 DEPred=-1.37D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12430 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.17159863D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25407 0.74593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49963 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 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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=-3.818719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551649 2.612937 2 9 0 -3.555108 -0.922842 1.741013 3 9 0 -6.939251 -0.986325 -1.489713 4 8 0 -0.783658 0.305911 -1.222765 5 7 0 -2.202671 2.004546 0.783917 6 7 0 1.568934 -1.037424 0.238782 7 7 0 -1.993799 2.742346 -0.326003 8 7 0 -3.828365 3.466516 0.764722 9 7 0 8.696018 0.782040 -1.730460 10 6 0 -1.506524 -0.179905 -0.117315 11 6 0 -0.867711 -1.538435 0.290340 12 6 0 -1.386805 0.833834 1.046064 13 6 0 -2.976338 -0.397633 -0.489751 14 6 0 -0.783180 -2.491313 -0.904686 15 6 0 0.498405 -1.350270 0.899350 16 6 0 -3.934561 -0.763555 0.453677 17 6 0 -3.420668 -0.238442 -1.802994 18 6 0 2.668659 -0.933050 1.066938 19 6 0 -5.270122 -0.967446 0.153948 20 6 0 -4.752574 -0.434065 -2.157536 21 6 0 -3.305271 2.438794 1.412662 22 6 0 2.415552 -1.174320 2.389864 23 6 0 -5.652256 -0.795287 -1.167884 24 6 0 3.973398 -0.574192 0.479866 25 6 0 -2.992457 3.607965 -0.292934 26 6 0 5.157641 -0.666586 1.223345 27 6 0 4.033533 -0.131481 -0.847807 28 6 0 6.374785 -0.316626 0.660819 29 6 0 5.246267 0.219485 -1.421646 30 6 0 6.420272 0.128616 -0.665926 31 6 0 7.680872 0.490554 -1.255559 32 1 0 -1.519937 -1.970057 1.056751 33 1 0 -0.342312 1.143726 1.130192 34 1 0 -1.717430 0.407323 1.992970 35 1 0 -0.124240 -2.073169 -1.666328 36 1 0 -1.773017 -2.650704 -1.338332 37 1 0 -0.383645 -3.455784 -0.584257 38 1 0 -1.025743 1.241061 -1.342312 39 1 0 -2.695431 0.037678 -2.559345 40 1 0 -5.980282 -1.247181 0.921807 41 1 0 -5.094459 -0.311496 -3.178033 42 1 0 -3.673206 1.985807 2.322818 43 1 0 3.094753 -1.143887 3.228894 44 1 0 -3.114133 4.364743 -1.054478 45 1 0 5.135018 -1.025689 2.246436 46 1 0 3.116521 -0.064292 -1.421098 47 1 0 7.289129 -0.391309 1.238466 48 1 0 5.289854 0.564285 -2.448638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531799 4.239663 6.295431 0.000000 5 N 4.975170 3.363736 6.045651 2.987596 0.000000 6 N 2.561259 5.340939 8.682138 3.078207 4.876039 7 N 5.885867 4.488190 6.301960 2.864409 1.349036 8 N 7.044483 4.504918 5.881146 4.817652 2.186460 9 N 9.345426 12.847094 15.736795 9.505194 11.251579 10 C 3.802649 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115366 6.351143 2.387083 3.818174 12 C 3.569611 2.875831 6.369678 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953382 4.140460 6.364311 2.815251 5.007902 15 C 1.744671 4.161977 7.820410 2.981610 4.308588 16 C 5.224515 1.351514 3.585325 3.725910 3.281903 17 C 6.219248 3.611989 3.610803 2.754416 3.634092 18 C 2.535090 6.260172 9.942396 4.323917 5.695562 19 C 6.535734 2.337100 2.342641 4.862627 4.317274 20 C 7.373151 4.107494 2.352134 4.144111 4.593580 21 C 5.819577 3.386862 5.775901 4.225304 1.341499 22 C 1.715362 6.011075 10.129106 5.047486 5.832001 23 C 7.479776 3.588312 1.340308 4.991882 4.852652 24 C 3.981171 7.641364 11.096621 5.128656 6.699713 25 C 7.008936 4.998173 6.173894 4.080066 2.086701 26 C 4.698799 8.731875 12.401520 6.498326 7.842336 27 C 4.972764 8.057029 11.024736 4.851519 6.790830 28 C 6.074041 10.006852 13.503216 7.428240 8.886829 29 C 6.290234 9.421864 12.245222 6.033823 7.971049 30 C 6.756131 10.315383 13.431254 7.227594 8.942947 31 C 8.189866 11.714280 14.696394 8.466607 10.204707 32 H 2.789599 2.388889 6.068045 3.304289 4.042033 33 H 3.266860 3.868574 7.410845 2.536361 2.078907 34 H 3.216431 2.282516 6.429522 3.350099 2.061162 35 H 4.400105 4.970319 6.903391 2.508307 5.191468 36 H 4.818937 3.955214 5.429829 3.119897 5.134189 37 H 3.892194 4.677697 7.063572 3.836411 5.915738 38 H 5.159641 4.537296 6.320803 0.973346 2.547335 39 H 6.418623 4.489401 4.494742 2.348036 3.910088 40 H 6.953091 2.580264 2.608275 5.832340 4.986290 41 H 8.325535 5.190410 2.590189 4.773601 5.424347 42 H 5.676771 2.968617 5.834039 4.872648 2.128624 43 H 2.451552 6.817866 11.089243 6.079577 6.629724 44 H 7.964948 5.997315 6.592031 4.683327 3.127458 45 H 4.424565 8.705419 12.639159 6.988508 8.072358 46 H 4.904319 7.432811 10.098188 3.922727 6.118495 47 H 6.775133 10.868879 14.499786 8.468392 9.800051 48 H 7.116334 9.899397 12.364260 6.201376 8.286235 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049322 2.253827 0.000000 9 N 7.614702 10.958443 13.049617 0.000000 10 C 3.212568 2.969939 4.411952 10.373979 0.000000 11 C 2.488154 4.469121 5.834385 10.046549 1.555593 12 C 3.590223 2.427638 3.601581 10.458254 1.547724 13 C 4.647537 3.294187 4.151061 11.797241 1.531818 14 C 2.992283 5.402931 6.896072 10.062402 2.546721 15 C 1.296247 4.945915 6.476148 8.869245 2.534385 16 C 5.514494 4.082377 4.242821 12.910881 2.561648 17 C 5.450079 3.619745 4.526157 12.159800 2.551252 18 C 1.380626 6.098142 7.852314 6.862655 4.404752 19 C 6.839941 4.972646 4.702312 14.200872 3.854669 20 C 6.787330 4.588566 4.960674 13.510216 3.842387 21 C 6.100817 2.198877 1.322750 12.516189 3.526174 22 C 2.315741 6.492964 7.947638 7.762002 4.759989 23 C 7.360905 5.158286 5.022401 14.445671 4.320819 24 C 2.460518 6.874321 8.790675 5.387769 5.526449 25 C 6.532124 1.322009 1.355502 12.110854 4.072689 26 C 3.739746 8.072446 9.901574 4.831521 6.815081 27 C 2.841770 6.697753 8.795185 4.832428 5.588220 28 C 4.877895 8.964615 10.882427 3.509046 7.920809 29 C 4.226064 7.744922 9.882933 3.508934 6.889193 30 C 5.070861 8.817240 10.873035 2.596000 7.951746 31 C 6.474840 9.976667 12.058209 1.158023 9.281883 32 H 3.328664 4.933892 5.913582 10.941130 2.140854 33 H 3.033956 2.720938 4.204937 9.487125 2.159552 34 H 3.995580 3.302476 3.914499 11.065453 2.200595 35 H 2.751191 5.336751 7.093565 9.271099 2.809733 36 H 4.032196 5.491679 6.787317 11.024436 2.768889 37 H 3.215342 6.409065 7.848827 10.085297 3.494321 38 H 3.797855 2.055206 4.152943 9.740328 1.936727 39 H 5.212502 3.577057 4.908146 11.445796 2.724766 40 H 7.582954 5.776280 5.184049 15.051447 4.715226 41 H 7.523457 5.203280 5.605506 13.909297 4.717900 42 H 6.400247 3.226300 2.155049 13.071948 3.916512 43 H 3.358605 7.323487 8.675109 7.725190 5.770453 44 H 7.265470 2.101903 2.150913 12.360113 4.910856 45 H 4.092403 8.463780 10.134971 5.635983 7.100194 46 H 2.469253 5.932270 8.091716 5.651793 4.804765 47 H 5.842727 9.921698 11.777347 3.488640 8.902042 48 H 4.861372 7.893106 10.094085 3.487858 7.223548 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521167 2.530189 0.000000 14 C 1.530755 3.902101 3.060329 0.000000 15 C 1.507505 2.888919 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842070 4.493779 17 C 3.548186 3.661080 1.395485 3.583117 4.888555 18 C 3.670899 4.423697 5.880131 4.269739 2.216339 19 C 4.441380 4.372715 2.449588 4.855464 5.829073 20 C 4.722700 4.816536 2.436769 4.643058 6.144654 21 C 4.797881 2.528004 3.431135 6.003083 5.393371 22 C 3.914127 4.505152 6.161810 4.777072 2.434757 23 C 5.056734 5.074414 2.789001 5.162720 6.512457 24 C 4.939840 5.570896 7.019271 5.312002 3.585225 25 C 5.598231 3.473735 4.010463 6.515853 6.179948 26 C 6.159179 6.716581 8.316769 6.568980 4.720262 27 C 5.224662 5.822254 7.024055 5.364026 4.127364 28 C 7.354170 7.855841 9.421989 7.643071 5.971361 29 C 6.588012 7.103848 8.298223 6.630980 5.513016 30 C 7.537122 8.023633 9.412984 7.668817 6.301246 31 C 8.921035 9.361520 10.721542 8.980802 7.721405 32 H 1.095026 2.807070 2.642970 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189105 2.641989 34 H 2.721570 1.089888 2.897707 4.203727 3.032336 35 H 2.160379 4.171547 3.510872 1.090479 2.737330 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697350 4.010396 1.092020 2.722553 38 H 3.227402 2.449599 2.686447 3.765763 3.750076 39 H 3.734354 3.917313 2.133453 3.576366 4.908112 40 H 5.159648 5.044413 3.426063 5.647461 6.479546 41 H 5.603605 5.735981 3.423553 5.339179 6.998874 42 H 4.941867 2.860904 3.751927 6.230059 5.527930 43 H 4.948928 5.362880 7.158447 5.825840 3.494337 44 H 6.457744 4.456822 4.797721 7.243016 7.037702 45 H 6.334191 6.887154 8.583431 6.863140 4.839233 46 H 4.579981 5.212817 6.172638 4.622206 3.727298 47 H 8.291494 8.764121 10.409927 8.611927 6.866479 48 H 7.059676 7.540780 8.549412 6.971528 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767488 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401573 4.185851 6.868529 4.128859 4.805655 22 C 6.651427 7.246889 1.368359 8.006979 8.521083 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910268 7.745734 1.475051 9.257620 9.116913 25 C 4.533782 4.154334 7.383651 5.130483 4.786727 26 C 9.125235 9.106559 2.508087 10.486771 10.473623 27 C 8.098389 7.515913 2.484279 9.394699 8.888342 28 C 10.321107 10.100861 3.778926 11.674089 11.479331 29 C 9.421826 8.687398 3.763702 10.699801 10.047163 30 C 10.453327 9.913212 4.266680 11.770254 11.286009 31 C 11.807309 11.138910 5.704640 13.108803 12.500362 32 H 2.765818 3.845700 4.315069 3.985495 4.810494 33 H 4.123063 4.471045 3.658270 5.449167 5.722673 34 H 2.942116 4.210389 4.678879 4.230084 5.210252 35 H 4.552807 3.775095 4.070736 5.569213 4.934514 36 H 3.383031 2.957984 5.335180 4.158125 3.802938 37 H 4.575413 4.589131 4.290360 5.533031 5.540175 38 H 3.962989 2.852512 4.917301 5.013089 4.166522 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655860 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334814 4.693973 7.093392 3.996979 5.205227 43 H 7.566884 8.281935 2.213609 8.913897 9.544528 44 H 5.408056 4.673708 8.124512 5.877144 5.189391 45 H 9.248782 9.498285 2.735458 10.613616 10.840178 46 H 7.329496 6.550651 2.673134 8.580924 7.912126 47 H 11.257249 11.134343 4.655282 12.619148 12.511485 48 H 9.760964 8.771227 4.633783 10.983294 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756768 8.825574 0.000000 24 C 7.932667 2.536755 9.768171 0.000000 25 C 2.091380 7.701572 5.218112 8.161543 0.000000 26 C 9.016657 3.022848 11.071965 1.401331 9.327110 27 C 8.097782 3.766682 9.713784 1.400830 7.978463 28 C 10.092625 4.404630 12.174686 2.421930 10.200847 29 C 9.278332 4.948055 10.948605 2.421956 8.979552 30 C 10.209977 5.203199 12.118230 2.791769 10.042134 31 C 11.472156 6.616986 13.395274 4.229746 11.160862 32 H 4.769911 4.230657 4.837886 5.697189 5.924887 33 H 3.245939 3.816533 6.102166 4.690363 3.888577 34 H 2.642891 4.443046 5.188461 5.969788 4.134629 35 H 6.321151 4.869411 5.695647 4.862480 6.510620 36 H 5.984877 5.798557 4.303500 6.374875 6.461488 37 H 6.875292 4.678245 5.931031 5.331018 7.535736 38 H 3.771033 5.621896 5.057841 5.622000 3.251368 39 H 4.681251 7.217046 3.372359 7.354214 4.239316 40 H 4.580724 8.523528 2.163012 9.986189 5.828820 41 H 5.642674 9.388621 2.141469 9.781373 5.301357 42 H 1.081183 6.860311 4.882226 8.271675 3.152296 43 H 7.556097 1.079913 9.796088 2.941721 8.487490 44 H 3.135697 8.551148 5.751594 8.773847 1.080495 45 H 9.161676 2.727299 11.317065 2.161939 9.694070 46 H 7.452184 4.030750 8.802836 2.146602 7.216498 47 H 10.967275 5.068587 13.169402 3.406317 11.137790 48 H 9.607267 5.890285 11.100384 3.406659 9.083376 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455587 2.455273 1.437976 32 H 6.805648 6.152133 8.075719 7.531140 8.391601 33 H 5.790974 4.968566 6.890016 6.212754 7.070292 34 H 7.000871 6.436917 8.233023 7.758090 8.565606 35 H 6.182794 4.661245 7.123088 5.844525 6.977055 36 H 7.650682 6.348475 8.708112 7.583883 8.677946 37 H 6.461648 5.534611 7.555191 6.775303 7.690766 38 H 6.961030 5.265423 7.823473 6.355157 7.558979 39 H 8.745025 6.945282 9.631397 8.024835 9.310712 40 H 11.157121 10.229996 12.392810 11.561933 12.577260 41 H 11.162606 9.422452 12.094642 10.502259 11.793787 42 H 9.285897 8.598232 10.441530 9.833509 10.689249 43 H 2.916428 4.304157 4.247114 5.302388 5.277117 44 H 9.946105 8.446767 10.719003 9.338858 10.440337 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395827 3.329840 0.000000 34 H 9.944241 2.562702 1.782589 0.000000 35 H 8.225641 3.061660 4.268078 4.699101 0.000000 36 H 9.962448 2.502749 4.747444 4.522410 1.777525 37 H 9.003369 2.488263 4.908822 4.831633 1.774765 38 H 8.739332 4.038689 2.567065 3.506801 3.449901 39 H 10.467694 4.299876 4.513668 4.670835 3.444442 40 H 13.942301 4.520557 6.127526 4.696454 6.455535 41 H 12.944043 5.784585 6.577338 6.217740 5.485602 42 H 11.998151 4.678498 3.636800 2.534851 6.706991 43 H 6.619229 5.166830 4.631537 5.204888 5.932004 44 H 11.470915 6.865015 4.778151 5.186414 7.124643 45 H 4.587410 6.826098 5.996124 7.005271 6.638277 46 H 4.600929 5.591817 4.464517 5.936780 3.820767 47 H 2.674192 8.951263 7.785045 9.073323 8.137844 48 H 2.673171 8.067459 6.698138 8.297863 6.072938 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800759 0.000000 39 H 3.093398 4.631372 2.391059 0.000000 40 H 4.977869 6.202298 5.988743 4.955757 0.000000 41 H 4.459637 6.229445 4.725966 2.502005 4.297544 42 H 6.205801 6.991653 4.582235 5.346660 4.211608 43 H 6.842897 5.655461 6.600180 8.272003 9.364271 44 H 7.148122 8.296825 3.768502 4.600372 6.604105 45 H 7.950610 6.661368 7.481460 9.248904 11.196142 46 H 5.532085 4.945067 4.343789 5.923242 9.467854 47 H 9.688511 8.460779 8.857885 10.691063 13.300754 48 H 7.839201 7.198990 6.447383 8.003396 11.901986 41 42 43 44 45 41 H 0.000000 42 H 6.128371 0.000000 43 H 10.430953 7.511406 0.000000 44 H 5.504397 4.168696 9.340372 0.000000 45 H 11.600739 9.309122 2.267571 10.392367 0.000000 46 H 8.400484 8.019988 4.773722 7.653222 4.295278 47 H 13.147816 11.269395 4.703293 11.666425 2.461429 48 H 10.446672 10.252997 6.322237 9.328138 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554332437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000761 -0.000003121 -0.000001981 2 9 0.000000474 -0.000002409 -0.000000262 3 9 -0.000000300 0.000001254 0.000000493 4 8 -0.000000279 0.000001436 0.000000658 5 7 0.000000058 -0.000001157 0.000003101 6 7 -0.000000037 -0.000000178 -0.000001557 7 7 -0.000000248 0.000000260 0.000004044 8 7 -0.000000054 -0.000001176 0.000005262 9 7 -0.000000432 0.000002735 -0.000000963 10 6 -0.000000084 -0.000000015 0.000000238 11 6 0.000000236 -0.000000470 -0.000001579 12 6 0.000000161 -0.000001399 0.000001491 13 6 -0.000000117 0.000000300 0.000000347 14 6 -0.000000037 0.000001051 -0.000002739 15 6 0.000000351 -0.000001083 -0.000001680 16 6 0.000000227 -0.000000882 0.000000069 17 6 -0.000000350 0.000001933 0.000000680 18 6 0.000000320 -0.000001134 -0.000001588 19 6 0.000000150 -0.000000610 0.000000182 20 6 -0.000000466 0.000002267 0.000000630 21 6 0.000000183 -0.000002029 0.000003766 22 6 0.000000596 -0.000002789 -0.000001840 23 6 -0.000000236 0.000000988 0.000000472 24 6 0.000000169 -0.000000303 -0.000001498 25 6 -0.000000454 0.000000061 0.000005155 26 6 0.000000459 -0.000001080 -0.000001861 27 6 -0.000000146 0.000001344 -0.000001128 28 6 0.000000190 -0.000000240 -0.000001989 29 6 -0.000000125 0.000002086 -0.000000767 30 6 -0.000000058 0.000001288 -0.000001251 31 6 -0.000000681 0.000002026 -0.000000922 32 1 0.000000386 -0.000001418 -0.000001960 33 1 0.000000151 -0.000001421 0.000001576 34 1 0.000000441 -0.000002580 0.000001002 35 1 -0.000000238 0.000002000 -0.000002406 36 1 -0.000000126 0.000001481 -0.000002733 37 1 0.000000121 0.000000659 -0.000004038 38 1 -0.000000403 0.000001535 0.000001848 39 1 -0.000000623 0.000002905 0.000000758 40 1 0.000000295 -0.000001612 -0.000000034 41 1 -0.000000722 0.000003483 0.000000895 42 1 0.000000382 -0.000003165 0.000003398 43 1 0.000000847 -0.000003764 -0.000002001 44 1 -0.000000578 0.000001034 0.000006178 45 1 0.000000574 -0.000002364 -0.000002300 46 1 -0.000000355 0.000001916 -0.000000709 47 1 0.000000257 -0.000000965 -0.000002044 48 1 -0.000000639 0.000003318 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000057 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= 1.27D-11 DEPred=-3.82D-11 R=-3.33D-01 Trust test=-3.33D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.00654385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56000 0.44000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 -0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 -0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 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0.00000 3.13854 D97 3.14006 0.00000 -0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 -0.00000 -0.00000 0.02122 D103 0.00809 0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12045 -0.00000 -0.00000 -0.00000 -0.00000 -3.12045 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D111 3.12428 -0.00000 0.00000 -0.00000 0.00000 3.12428 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 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=-1.815627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551637 2.612937 2 9 0 -3.555110 -0.922844 1.741009 3 9 0 -6.939244 -0.986337 -1.489727 4 8 0 -0.783658 0.305927 -1.222758 5 7 0 -2.202682 2.004548 0.783930 6 7 0 1.568937 -1.037417 0.238781 7 7 0 -1.993816 2.742352 -0.325989 8 7 0 -3.828385 3.466509 0.764741 9 7 0 8.696029 0.782007 -1.730468 10 6 0 -1.506525 -0.179896 -0.117313 11 6 0 -0.867708 -1.538426 0.290338 12 6 0 -1.386810 0.833838 1.046071 13 6 0 -2.976337 -0.397628 -0.489753 14 6 0 -0.783176 -2.491300 -0.904691 15 6 0 0.498407 -1.350260 0.899349 16 6 0 -3.934561 -0.763556 0.453672 17 6 0 -3.420664 -0.238437 -1.802997 18 6 0 2.668661 -0.933044 1.066937 19 6 0 -5.270121 -0.967453 0.153940 20 6 0 -4.752568 -0.434065 -2.157542 21 6 0 -3.305284 2.438787 1.412677 22 6 0 2.415554 -1.174312 2.389863 23 6 0 -5.652251 -0.795293 -1.167894 24 6 0 3.973402 -0.574191 0.479864 25 6 0 -2.992479 3.607964 -0.292916 26 6 0 5.157642 -0.666567 1.223350 27 6 0 4.033542 -0.131506 -0.847817 28 6 0 6.374787 -0.316615 0.660823 29 6 0 5.246278 0.219451 -1.421658 30 6 0 6.420280 0.128601 -0.665931 31 6 0 7.680880 0.490529 -1.255565 32 1 0 -1.519934 -1.970051 1.056748 33 1 0 -0.342319 1.143735 1.130200 34 1 0 -1.717433 0.407322 1.992976 35 1 0 -0.124238 -2.073153 -1.666332 36 1 0 -1.773014 -2.650692 -1.338336 37 1 0 -0.383638 -3.455771 -0.584265 38 1 0 -1.025748 1.241076 -1.342304 39 1 0 -2.695426 0.037686 -2.559346 40 1 0 -5.980281 -1.247192 0.921796 41 1 0 -5.094450 -0.311497 -3.178041 42 1 0 -3.673215 1.985796 2.322833 43 1 0 3.094755 -1.143881 3.228893 44 1 0 -3.114162 4.364743 -1.054459 45 1 0 5.135016 -1.025649 2.246448 46 1 0 3.116533 -0.064331 -1.421114 47 1 0 7.289129 -0.391284 1.238475 48 1 0 5.289868 0.564231 -2.448657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531795 4.239663 6.295432 0.000000 5 N 4.975166 3.363730 6.045653 2.987598 0.000000 6 N 2.561259 5.340943 8.682137 3.078209 4.876048 7 N 5.885864 4.488182 6.301957 2.864410 1.349036 8 N 7.044478 4.504908 5.881148 4.817655 2.186460 9 N 9.345426 12.847103 15.736796 9.505203 11.251609 10 C 3.802647 2.863918 5.661122 1.407328 2.463467 11 C 2.834568 3.115367 6.351140 2.387083 3.818174 12 C 3.569607 2.875829 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140459 6.364303 2.815252 5.007902 15 C 1.744671 4.161980 7.820408 2.981608 4.308589 16 C 5.224515 1.351514 3.585325 3.725909 3.281901 17 C 6.219246 3.611988 3.610803 2.754417 3.634095 18 C 2.535090 6.260176 9.942395 4.323917 5.695571 19 C 6.535735 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593584 21 C 5.819572 3.386854 5.775906 4.225307 1.341499 22 C 1.715362 6.011079 10.129106 5.047484 5.832004 23 C 7.479776 3.588312 1.340308 4.991883 4.852654 24 C 3.981172 7.641370 11.096621 5.128660 6.699729 25 C 7.008932 4.998162 6.173889 4.080067 2.086701 26 C 4.698798 8.731878 12.401520 6.498326 7.842341 27 C 4.972765 8.057039 11.024737 4.851530 6.790863 28 C 6.074041 10.006857 13.503216 7.428242 8.886841 29 C 6.290235 9.421875 12.245224 6.033835 7.971085 30 C 6.756131 10.315391 13.431255 7.227601 8.942972 31 C 8.189867 11.714289 14.696395 8.466615 10.204734 32 H 2.789600 2.388890 6.068043 3.304289 4.042030 33 H 3.266857 3.868574 7.410846 2.536358 2.078907 34 H 3.216425 2.282518 6.429527 3.350099 2.061162 35 H 4.400108 4.970318 6.903381 2.508308 5.191469 36 H 4.818938 3.955211 5.429819 3.119901 5.134188 37 H 3.892198 4.677697 7.063564 3.836412 5.915738 38 H 5.159638 4.537294 6.320802 0.973346 2.547338 39 H 6.418620 4.489401 4.494741 2.348037 3.910094 40 H 6.953093 2.580265 2.608275 5.832340 4.986288 41 H 8.325533 5.190410 2.590189 4.773602 5.424352 42 H 5.676764 2.968611 5.834049 4.872650 2.128624 43 H 2.451551 6.817870 11.089244 6.079575 6.629727 44 H 7.964944 5.997303 6.592023 4.683328 3.127458 45 H 4.424564 8.705420 12.639158 6.988504 8.072352 46 H 4.904321 7.432824 10.098191 3.922744 6.118539 47 H 6.775133 10.868883 14.499785 8.468392 9.800056 48 H 7.116336 9.899410 12.364263 6.201392 8.286280 6 7 8 9 10 6 N 0.000000 7 N 5.224828 0.000000 8 N 7.049331 2.253827 0.000000 9 N 7.614702 10.958480 13.049657 0.000000 10 C 3.212571 2.969938 4.411952 10.373988 0.000000 11 C 2.488154 4.469120 5.834384 10.046548 1.555593 12 C 3.590231 2.427638 3.601581 10.458274 1.547724 13 C 4.647538 3.294183 4.151059 11.797247 1.531818 14 C 2.992280 5.402931 6.896070 10.062394 2.546721 15 C 1.296247 4.945918 6.476150 8.869245 2.534385 16 C 5.514496 4.082371 4.242816 12.910887 2.561648 17 C 5.450078 3.619745 4.526161 12.159803 2.551252 18 C 1.380626 6.098153 7.852324 6.862655 4.404754 19 C 6.839942 4.972640 4.702307 14.200878 3.854669 20 C 6.787328 4.588565 4.960679 13.510217 3.842386 21 C 6.100824 2.198877 1.322750 12.516221 3.526174 22 C 2.315741 6.492969 7.947642 7.762002 4.759989 23 C 7.360904 5.158283 5.022402 14.445674 4.320819 24 C 2.460518 6.874340 8.790693 5.387768 5.526453 25 C 6.532135 1.322009 1.355502 12.110896 4.072687 26 C 3.739747 8.072455 9.901582 4.831520 6.815083 27 C 2.841769 6.697792 8.795224 4.832428 5.588231 28 C 4.877896 8.964631 10.882442 3.509046 7.920813 29 C 4.226063 7.744965 9.882977 3.508934 6.889205 30 C 5.070860 8.817271 10.873067 2.595999 7.951754 31 C 6.474839 9.976702 12.058245 1.158023 9.281892 32 H 3.328664 4.933889 5.913577 10.941129 2.140853 33 H 3.033966 2.720938 4.204937 9.487149 2.159551 34 H 3.995584 3.302476 3.914499 11.065469 2.200596 35 H 2.751190 5.336752 7.093565 9.271093 2.809733 36 H 4.032195 5.491678 6.787314 11.024430 2.768889 37 H 3.215337 6.409064 7.848825 10.085281 3.494321 38 H 3.797861 2.055209 4.152946 9.740347 1.936727 39 H 5.212500 3.577060 4.908154 11.445798 2.724767 40 H 7.582955 5.776273 5.184043 15.051453 4.715226 41 H 7.523454 5.203280 5.605513 13.909296 4.717900 42 H 6.400253 3.226300 2.155050 13.071975 3.916513 43 H 3.358605 7.323493 8.675114 7.725191 5.770454 44 H 7.265481 2.101903 2.150913 12.360161 4.910854 45 H 4.092406 8.463777 10.134964 5.635982 7.100193 46 H 2.469250 5.932321 8.091766 5.651793 4.804781 47 H 5.842728 9.921708 11.777355 3.488639 8.902043 48 H 4.861370 7.893161 10.094141 3.487858 7.223562 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861471 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842066 4.493779 17 C 3.548184 3.661082 1.395485 3.583112 4.888553 18 C 3.670900 4.423704 5.880133 4.269738 2.216339 19 C 4.441379 4.372716 2.449588 4.855459 5.829073 20 C 4.722697 4.816539 2.436770 4.643051 6.144651 21 C 4.797880 2.528004 3.431137 6.003081 5.393372 22 C 3.914127 4.505154 6.161811 4.777072 2.434757 23 C 5.056732 5.074416 2.789001 5.162713 6.512456 24 C 4.939840 5.570908 7.019274 5.311999 3.585225 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159180 6.716584 8.316770 6.568983 4.720263 27 C 5.224661 5.822279 7.024062 5.364014 4.127364 28 C 7.354171 7.855849 9.421991 7.643071 5.971362 29 C 6.588011 7.103873 8.298230 6.630968 5.513016 30 C 7.537121 8.023650 9.412989 7.668811 6.301246 31 C 8.921034 9.361539 10.721547 8.980795 7.721404 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189107 2.641992 34 H 2.721570 1.089888 2.897711 4.203727 3.032336 35 H 2.160379 4.171548 3.510867 1.090479 2.737331 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449601 2.686446 3.765763 3.750077 39 H 3.734352 3.917316 2.133454 3.576361 4.908110 40 H 5.159647 5.044413 3.426063 5.647456 6.479547 41 H 5.603602 5.735984 3.423553 5.339171 6.998871 42 H 4.941866 2.860904 3.751931 6.230058 5.527930 43 H 4.948928 5.362883 7.158448 5.825839 3.494336 44 H 6.457742 4.456821 4.797715 7.243014 7.037704 45 H 6.334194 6.887149 8.583430 6.863149 4.839235 46 H 4.579978 5.212850 6.172648 4.622186 3.727297 47 H 8.291495 8.764124 10.409928 8.611930 6.866479 48 H 7.059675 7.540812 8.549422 6.971511 6.150814 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401571 4.185857 6.868538 4.128859 4.805661 22 C 6.651429 7.246887 1.368359 8.006980 8.521081 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910272 7.745734 1.475051 9.257623 9.116913 25 C 4.533773 4.154333 7.383662 5.130474 4.786726 26 C 9.125237 9.106559 2.508087 10.486773 10.473622 27 C 8.098396 7.515916 2.484280 9.394704 8.888344 28 C 10.321111 10.100861 3.778926 11.674091 11.479330 29 C 9.421834 8.687403 3.763702 10.699807 10.047165 30 C 10.453333 9.913214 4.266680 11.770258 11.286010 31 C 11.807315 11.138912 5.704640 13.108808 12.500363 32 H 2.765818 3.845699 4.315069 3.985494 4.810492 33 H 4.123063 4.471046 3.658280 5.449168 5.722674 34 H 2.942119 4.210393 4.678883 4.230089 5.210257 35 H 4.552803 3.775087 4.070736 5.569207 4.934504 36 H 3.383025 2.957978 5.335179 4.158117 3.802930 37 H 4.575411 4.589125 4.290356 5.533027 5.540167 38 H 3.962987 2.852511 4.917306 5.013087 4.166521 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334816 4.693981 7.093398 3.996984 5.205237 43 H 7.566886 8.281934 2.213609 8.913900 9.544527 44 H 5.408046 4.673705 8.124525 5.877133 5.189386 45 H 9.248782 9.498283 2.735458 10.613617 10.840177 46 H 7.329506 6.550656 2.673134 8.580931 7.912128 47 H 11.257251 11.134342 4.655282 12.619149 12.511484 48 H 9.760974 8.771233 4.633784 10.983302 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756772 8.825574 0.000000 24 C 7.932682 2.536756 9.768172 0.000000 25 C 2.091380 7.701577 5.218107 8.161563 0.000000 26 C 9.016662 3.022847 11.071965 1.401331 9.327120 27 C 8.097816 3.766683 9.713787 1.400830 7.978505 28 C 10.092637 4.404629 12.174687 2.421930 10.200864 29 C 9.278368 4.948057 10.948608 2.421956 8.979599 30 C 10.210003 5.203200 12.118232 2.791769 10.042168 31 C 11.472186 6.616986 13.395276 4.229745 11.160901 32 H 4.769907 4.230658 4.837885 5.697189 5.924883 33 H 3.245939 3.816537 6.102167 4.690378 3.888578 34 H 2.642891 4.443046 5.188466 5.969797 4.134629 35 H 6.321151 4.869412 5.695638 4.862478 6.510619 36 H 5.984875 5.798557 4.303491 6.374873 6.461484 37 H 6.875290 4.678244 5.931024 5.331010 7.535734 38 H 3.771037 5.621897 5.057840 5.622010 3.251370 39 H 4.681258 7.217044 3.372359 7.354214 4.239319 40 H 4.580722 8.523531 2.163012 9.986192 5.828810 41 H 5.642683 9.388619 2.141469 9.781371 5.301358 42 H 1.081183 6.860312 4.882234 8.271687 3.152297 43 H 7.556100 1.079913 9.796089 2.941722 8.487496 44 H 3.135697 8.551154 5.751585 8.773869 1.080495 45 H 9.161668 2.727296 11.317064 2.161939 9.694067 46 H 7.452228 4.030753 8.802840 2.146602 7.216551 47 H 10.967280 5.068586 13.169402 3.406316 11.137801 48 H 9.607315 5.890287 11.100388 3.406659 9.083436 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805649 6.152131 8.075719 7.531138 8.391601 33 H 5.790979 4.968597 6.890026 6.212784 7.070313 34 H 7.000872 6.436937 8.233028 7.758111 8.565619 35 H 6.182799 4.661233 7.123090 5.844513 6.977050 36 H 7.650685 6.348465 8.708112 7.583872 8.677941 37 H 6.461650 5.534589 7.555188 6.775281 7.690753 38 H 6.961034 5.265446 7.823480 6.355181 7.558995 39 H 8.745024 6.945284 9.631396 8.024838 9.310713 40 H 11.157123 10.230002 12.392813 11.561939 12.577265 41 H 11.162603 9.422451 12.094640 10.502259 11.793786 42 H 9.285899 8.598261 10.441538 9.833541 10.689271 43 H 2.916425 4.304160 4.247113 5.302392 5.277119 44 H 9.946116 8.446812 10.719023 9.338909 10.440375 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395849 3.329840 0.000000 34 H 9.944256 2.562700 1.782589 0.000000 35 H 8.225635 3.061660 4.268081 4.699102 0.000000 36 H 9.962442 2.502748 4.747445 4.522409 1.777525 37 H 9.003354 2.488264 4.908824 4.831632 1.774765 38 H 8.739349 4.038688 2.567065 3.506802 3.449902 39 H 10.467696 4.299875 4.513669 4.670839 3.444434 40 H 13.942307 4.520557 6.127527 4.696458 6.455529 41 H 12.944042 5.784583 6.577339 6.217746 5.485590 42 H 11.998176 4.678495 3.636799 2.534851 6.706991 43 H 6.619231 5.166829 4.631541 5.204889 5.932006 44 H 11.470959 6.865011 4.778152 5.186414 7.124642 45 H 4.587409 6.826101 5.996118 7.005263 6.638288 46 H 4.600929 5.591815 4.464558 5.936808 3.820745 47 H 2.674192 8.951264 7.785050 9.073323 8.137850 48 H 2.673170 8.067456 6.698176 8.297890 6.072921 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093395 4.631366 2.391059 0.000000 40 H 4.977862 6.202294 5.988741 4.955757 0.000000 41 H 4.459629 6.229437 4.725965 2.502005 4.297544 42 H 6.205799 6.991651 4.582239 5.346669 4.211611 43 H 6.842897 5.655460 6.600182 8.272002 9.364275 44 H 7.148118 8.296823 3.768504 4.600374 6.604093 45 H 7.950618 6.661380 7.481457 9.248901 11.196143 46 H 5.532069 4.945035 4.343822 5.923246 9.467862 47 H 9.688515 8.460781 8.857889 10.691062 13.300756 48 H 7.839186 7.198961 6.447414 8.003401 11.901994 41 42 43 44 45 41 H 0.000000 42 H 6.128383 0.000000 43 H 10.430951 7.511407 0.000000 44 H 5.504395 4.168696 9.340379 0.000000 45 H 11.600736 9.309112 2.267564 10.392365 0.000000 46 H 8.400484 8.020027 4.773727 7.653279 4.295279 47 H 13.147814 11.269397 4.703290 11.666439 2.461428 48 H 10.446672 10.253039 6.322242 9.328204 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550582647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2520 977. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3360 2949. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000647 -0.000003182 -0.000001957 2 9 0.000000477 -0.000002434 -0.000000134 3 9 -0.000000261 0.000001290 0.000000522 4 8 -0.000000332 0.000001404 0.000000648 5 7 0.000000040 -0.000001121 0.000002886 6 7 0.000000234 -0.000000246 -0.000001444 7 7 -0.000000424 0.000000200 0.000003889 8 7 -0.000000180 -0.000001211 0.000005160 9 7 -0.000000455 0.000002767 -0.000000963 10 6 0.000000066 0.000000048 0.000000266 11 6 0.000000171 -0.000000409 -0.000001541 12 6 0.000000193 -0.000001392 0.000001414 13 6 -0.000000073 0.000000401 0.000000268 14 6 0.000000001 0.000000999 -0.000002758 15 6 0.000000323 -0.000001090 -0.000001715 16 6 0.000000109 -0.000000844 0.000000129 17 6 -0.000000471 0.000001921 0.000000532 18 6 0.000000285 -0.000001106 -0.000001734 19 6 0.000000024 -0.000000612 0.000000066 20 6 -0.000000488 0.000002239 0.000000736 21 6 0.000000167 -0.000002030 0.000004015 22 6 0.000000705 -0.000002740 -0.000001915 23 6 -0.000000145 0.000000955 0.000000436 24 6 0.000000096 -0.000000313 -0.000001532 25 6 -0.000000148 0.000000070 0.000005265 26 6 0.000000303 -0.000001163 -0.000001924 27 6 -0.000000220 0.000001331 -0.000000929 28 6 0.000000179 -0.000000382 -0.000001751 29 6 -0.000000388 0.000002123 -0.000000810 30 6 -0.000000124 0.000001293 -0.000001244 31 6 -0.000000308 0.000002090 -0.000001082 32 1 0.000000388 -0.000001455 -0.000001929 33 1 0.000000195 -0.000001452 0.000001610 34 1 0.000000404 -0.000002607 0.000001000 35 1 -0.000000228 0.000002015 -0.000002399 36 1 -0.000000109 0.000001479 -0.000002717 37 1 0.000000125 0.000000670 -0.000004034 38 1 -0.000000412 0.000001539 0.000001888 39 1 -0.000000574 0.000002912 0.000000808 40 1 0.000000327 -0.000001598 -0.000000015 41 1 -0.000000705 0.000003479 0.000000929 42 1 0.000000359 -0.000003139 0.000003420 43 1 0.000000833 -0.000003711 -0.000002013 44 1 -0.000000597 0.000001038 0.000006180 45 1 0.000000600 -0.000002406 -0.000002346 46 1 -0.000000318 0.000001978 -0.000000681 47 1 0.000000325 -0.000001008 -0.000002065 48 1 -0.000000619 0.000003410 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000040 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.23D-11 DEPred=-1.82D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.15690814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53328 0.46672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49963 R14 2.56153 0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 -0.00000 0.00000 -0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 -0.00000 0.00000 2.26362 A6 1.95024 0.00000 -0.00000 0.00000 -0.00000 1.95024 A7 1.79319 0.00000 -0.00000 0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 0.00000 1.79201 A9 1.87170 -0.00000 -0.00000 0.00000 0.00000 1.87170 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 -0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 -0.00000 0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 -0.00000 0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 -0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 0.00000 -0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 0.00000 0.00000 2.09155 A54 1.92512 -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 0.000005 0.000004 NO Predicted change in Energy=-6.442902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551638 2.612937 2 9 0 -3.555110 -0.922843 1.741009 3 9 0 -6.939245 -0.986336 -1.489725 4 8 0 -0.783658 0.305923 -1.222760 5 7 0 -2.202681 2.004548 0.783926 6 7 0 1.568936 -1.037418 0.238781 7 7 0 -1.993814 2.742350 -0.325993 8 7 0 -3.828380 3.466512 0.764738 9 7 0 8.696027 0.782013 -1.730467 10 6 0 -1.506525 -0.179898 -0.117313 11 6 0 -0.867709 -1.538428 0.290339 12 6 0 -1.386810 0.833838 1.046069 13 6 0 -2.976338 -0.397629 -0.489753 14 6 0 -0.783177 -2.491303 -0.904689 15 6 0 0.498407 -1.350262 0.899350 16 6 0 -3.934561 -0.763556 0.453673 17 6 0 -3.420665 -0.238439 -1.802996 18 6 0 2.668661 -0.933044 1.066937 19 6 0 -5.270121 -0.967452 0.153941 20 6 0 -4.752569 -0.434067 -2.157542 21 6 0 -3.305281 2.438791 1.412675 22 6 0 2.415553 -1.174312 2.389864 23 6 0 -5.652252 -0.795293 -1.167893 24 6 0 3.973401 -0.574191 0.479865 25 6 0 -2.992476 3.607965 -0.292920 26 6 0 5.157642 -0.666575 1.223347 27 6 0 4.033540 -0.131497 -0.847814 28 6 0 6.374788 -0.316622 0.660821 29 6 0 5.246275 0.219462 -1.421655 30 6 0 6.420278 0.128603 -0.665930 31 6 0 7.680879 0.490534 -1.255564 32 1 0 -1.519935 -1.970052 1.056749 33 1 0 -0.342318 1.143733 1.130198 34 1 0 -1.717433 0.407323 1.992974 35 1 0 -0.124239 -2.073156 -1.666330 36 1 0 -1.773015 -2.650696 -1.338334 37 1 0 -0.383639 -3.455774 -0.584262 38 1 0 -1.025748 1.241072 -1.342306 39 1 0 -2.695427 0.037683 -2.559346 40 1 0 -5.980282 -1.247190 0.921798 41 1 0 -5.094451 -0.311499 -3.178040 42 1 0 -3.673211 1.985801 2.322831 43 1 0 3.094754 -1.143879 3.228894 44 1 0 -3.114157 4.364743 -1.054463 45 1 0 5.135018 -1.025665 2.246443 46 1 0 3.116530 -0.064316 -1.421108 47 1 0 7.289130 -0.391297 1.238471 48 1 0 5.289864 0.564249 -2.448650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531795 4.239663 6.295432 0.000000 5 N 4.975166 3.363731 6.045653 2.987598 0.000000 6 N 2.561259 5.340943 8.682137 3.078209 4.876047 7 N 5.885864 4.488182 6.301957 2.864410 1.349036 8 N 7.044478 4.504911 5.881152 4.817656 2.186460 9 N 9.345426 12.847102 15.736796 9.505201 11.251604 10 C 3.802647 2.863919 5.661122 1.407328 2.463467 11 C 2.834568 3.115367 6.351141 2.387083 3.818174 12 C 3.569607 2.875829 6.369680 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140459 6.364304 2.815252 5.007902 15 C 1.744671 4.161980 7.820409 2.981608 4.308589 16 C 5.224515 1.351514 3.585325 3.725909 3.281901 17 C 6.219246 3.611988 3.610803 2.754417 3.634095 18 C 2.535090 6.260176 9.942395 4.323917 5.695569 19 C 6.535735 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593583 21 C 5.819572 3.386856 5.775909 4.225307 1.341499 22 C 1.715362 6.011079 10.129107 5.047484 5.832003 23 C 7.479776 3.588312 1.340308 4.991883 4.852654 24 C 3.981172 7.641369 11.096621 5.128659 6.699726 25 C 7.008932 4.998164 6.173892 4.080068 2.086701 26 C 4.698798 8.731879 12.401520 6.498326 7.842343 27 C 4.972765 8.057037 11.024737 4.851528 6.790855 28 C 6.074041 10.006857 13.503216 7.428242 8.886841 29 C 6.290234 9.421873 12.245223 6.033832 7.971077 30 C 6.756131 10.315390 13.431255 7.227600 8.942968 31 C 8.189866 11.714288 14.696394 8.466613 10.204730 32 H 2.789600 2.388890 6.068044 3.304289 4.042031 33 H 3.266856 3.868573 7.410846 2.536359 2.078907 34 H 3.216426 2.282517 6.429526 3.350099 2.061162 35 H 4.400107 4.970318 6.903382 2.508308 5.191469 36 H 4.818938 3.955211 5.429820 3.119900 5.134188 37 H 3.892197 4.677698 7.063566 3.836412 5.915738 38 H 5.159639 4.537294 6.320802 0.973346 2.547338 39 H 6.418620 4.489401 4.494741 2.348036 3.910093 40 H 6.953093 2.580265 2.608275 5.832340 4.986289 41 H 8.325533 5.190410 2.590189 4.773601 5.424352 42 H 5.676764 2.968614 5.834052 4.872651 2.128624 43 H 2.451551 6.817870 11.089244 6.079575 6.629726 44 H 7.964944 5.997305 6.592026 4.683329 3.127457 45 H 4.424564 8.705421 12.639158 6.988506 8.072358 46 H 4.904321 7.432821 10.098190 3.922739 6.118527 47 H 6.775133 10.868883 14.499786 8.468393 9.800058 48 H 7.116335 9.899407 12.364262 6.201388 8.286268 6 7 8 9 10 6 N 0.000000 7 N 5.224826 0.000000 8 N 7.049329 2.253827 0.000000 9 N 7.614702 10.958475 13.049649 0.000000 10 C 3.212570 2.969938 4.411953 10.373987 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590230 2.427638 3.601581 10.458271 1.547724 13 C 4.647538 3.294183 4.151062 11.797246 1.531818 14 C 2.992281 5.402930 6.896072 10.062396 2.546721 15 C 1.296247 4.945918 6.476150 8.869245 2.534385 16 C 5.514496 4.082371 4.242819 12.910886 2.561648 17 C 5.450078 3.619744 4.526164 12.159803 2.551252 18 C 1.380626 6.098152 7.852322 6.862655 4.404754 19 C 6.839942 4.972640 4.702311 14.200877 3.854669 20 C 6.787328 4.588564 4.960682 13.510217 3.842386 21 C 6.100823 2.198877 1.322750 12.516215 3.526176 22 C 2.315741 6.492968 7.947640 7.762002 4.759989 23 C 7.360904 5.158283 5.022406 14.445673 4.320819 24 C 2.460518 6.874337 8.790690 5.387768 5.526453 25 C 6.532133 1.322009 1.355502 12.110889 4.072688 26 C 3.739747 8.072457 9.901582 4.831520 6.815083 27 C 2.841769 6.697783 8.795214 4.832428 5.588229 28 C 4.877896 8.964631 10.882441 3.509046 7.920813 29 C 4.226064 7.744956 9.882966 3.508934 6.889202 30 C 5.070861 8.817266 10.873061 2.595999 7.951752 31 C 6.474839 9.976696 12.058238 1.158023 9.281890 32 H 3.328664 4.933890 5.913579 10.941129 2.140853 33 H 3.033964 2.720939 4.204937 9.487145 2.159551 34 H 3.995584 3.302476 3.914499 11.065466 2.200596 35 H 2.751190 5.336752 7.093567 9.271094 2.809733 36 H 4.032195 5.491678 6.787317 11.024431 2.768890 37 H 3.215338 6.409064 7.848827 10.085284 3.494321 38 H 3.797860 2.055208 4.152947 9.740344 1.936727 39 H 5.212500 3.577059 4.908155 11.445797 2.724767 40 H 7.582955 5.776273 5.184047 15.051452 4.715226 41 H 7.523454 5.203280 5.605516 13.909296 4.717900 42 H 6.400252 3.226300 2.155050 13.071969 3.916514 43 H 3.358605 7.323492 8.675112 7.725190 5.770454 44 H 7.265480 2.101903 2.150913 12.360153 4.910855 45 H 4.092405 8.463782 10.134969 5.635982 7.100194 46 H 2.469252 5.932307 8.091751 5.651793 4.804776 47 H 5.842727 9.921711 11.777357 3.488640 8.902044 48 H 4.861371 7.893147 10.094126 3.487858 7.223559 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530189 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842067 4.493779 17 C 3.548184 3.661082 1.395485 3.583112 4.888553 18 C 3.670899 4.423703 5.880133 4.269738 2.216339 19 C 4.441380 4.372716 2.449588 4.855460 5.829073 20 C 4.722697 4.816538 2.436770 4.643052 6.144652 21 C 4.797881 2.528004 3.431139 6.003083 5.393372 22 C 3.914127 4.505154 6.161811 4.777072 2.434757 23 C 5.056732 5.074415 2.789001 5.162714 6.512456 24 C 4.939840 5.570906 7.019273 5.312000 3.585225 25 C 5.598230 3.473735 4.010460 6.515852 6.179950 26 C 6.159179 6.716586 8.316771 6.568981 4.720262 27 C 5.224662 5.822273 7.024060 5.364018 4.127364 28 C 7.354170 7.855849 9.421991 7.643070 5.971362 29 C 6.588012 7.103868 8.298229 6.630972 5.513016 30 C 7.537122 8.023648 9.412988 7.668812 6.301246 31 C 8.921034 9.361536 10.721547 8.980796 7.721404 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721570 1.089888 2.897710 4.203726 3.032336 35 H 2.160379 4.171548 3.510868 1.090479 2.737331 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227402 2.449600 2.686446 3.765763 3.750077 39 H 3.734352 3.917315 2.133454 3.576362 4.908110 40 H 5.159647 5.044413 3.426063 5.647457 6.479547 41 H 5.603603 5.735983 3.423553 5.339172 6.998871 42 H 4.941867 2.860904 3.751933 6.230060 5.527930 43 H 4.948928 5.362882 7.158448 5.825840 3.494337 44 H 6.457743 4.456822 4.797717 7.243015 7.037704 45 H 6.334192 6.887153 8.583430 6.863145 4.839234 46 H 4.579980 5.212841 6.172645 4.622193 3.727298 47 H 8.291494 8.764126 10.409929 8.611928 6.866479 48 H 7.059676 7.540804 8.549420 6.971517 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401573 4.185859 6.868536 4.128862 4.805664 22 C 6.651429 7.246887 1.368359 8.006980 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910272 7.745734 1.475051 9.257623 9.116913 25 C 4.533775 4.154335 7.383660 5.130477 4.786728 26 C 9.125238 9.106559 2.508087 10.486773 10.473622 27 C 8.098395 7.515915 2.484280 9.394703 8.888343 28 C 10.321111 10.100861 3.778926 11.674091 11.479330 29 C 9.421832 8.687401 3.763702 10.699806 10.047164 30 C 10.453332 9.913214 4.266680 11.770258 11.286010 31 C 11.807314 11.138912 5.704640 13.108807 12.500363 32 H 2.765818 3.845699 4.315069 3.985495 4.810493 33 H 4.123063 4.471046 3.658279 5.449167 5.722674 34 H 2.942118 4.210392 4.678883 4.230088 5.210256 35 H 4.552804 3.775088 4.070736 5.569208 4.934505 36 H 3.383026 2.957980 5.335179 4.158118 3.802931 37 H 4.575412 4.589126 4.290356 5.533028 5.540168 38 H 3.962987 2.852511 4.917305 5.013087 4.166521 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334819 4.693983 7.093396 3.996987 5.205240 43 H 7.566886 8.281934 2.213609 8.913899 9.544527 44 H 5.408049 4.673707 8.124523 5.877136 5.189389 45 H 9.248783 9.498284 2.735458 10.613617 10.840177 46 H 7.329503 6.550654 2.673134 8.580929 7.912127 47 H 11.257252 11.134343 4.655282 12.619150 12.511484 48 H 9.760972 8.771231 4.633784 10.983300 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836472 0.000000 23 C 4.756775 8.825574 0.000000 24 C 7.932679 2.536756 9.768172 0.000000 25 C 2.091380 7.701576 5.218110 8.161560 0.000000 26 C 9.016663 3.022848 11.071965 1.401331 9.327121 27 C 8.097807 3.766683 9.713786 1.400830 7.978495 28 C 10.092636 4.404629 12.174687 2.421930 10.200864 29 C 9.278359 4.948056 10.948608 2.421956 8.979588 30 C 10.209998 5.203200 12.118231 2.791769 10.042162 31 C 11.472180 6.616986 13.395275 4.229745 11.160894 32 H 4.769909 4.230657 4.837885 5.697189 5.924884 33 H 3.245938 3.816536 6.102167 4.690376 3.888578 34 H 2.642890 4.443047 5.188464 5.969796 4.134629 35 H 6.321152 4.869412 5.695639 4.862479 6.510620 36 H 5.984878 5.798557 4.303492 6.374873 6.461486 37 H 6.875292 4.678244 5.931025 5.331011 7.535735 38 H 3.771037 5.621897 5.057840 5.622008 3.251370 39 H 4.681260 7.217044 3.372359 7.354214 4.239320 40 H 4.580725 8.523531 2.163012 9.986192 5.828812 41 H 5.642685 9.388619 2.141469 9.781371 5.301360 42 H 1.081183 6.860310 4.882237 8.271684 3.152297 43 H 7.556098 1.079913 9.796089 2.941721 8.487494 44 H 3.135697 8.551153 5.751588 8.773865 1.080495 45 H 9.161673 2.727297 11.317064 2.161939 9.694072 46 H 7.452215 4.030752 8.802839 2.146602 7.216536 47 H 10.967282 5.068586 13.169402 3.406316 11.137803 48 H 9.607302 5.890286 11.100387 3.406659 9.083421 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805648 6.152132 8.075719 7.531139 8.391601 33 H 5.790981 4.968589 6.890026 6.212777 7.070309 34 H 7.000875 6.436932 8.233029 7.758106 8.565618 35 H 6.182797 4.661238 7.123088 5.844517 6.977052 36 H 7.650683 6.348468 8.708111 7.583876 8.677942 37 H 6.461647 5.534595 7.555186 6.775287 7.690755 38 H 6.961035 5.265440 7.823481 6.355175 7.558993 39 H 8.745024 6.945283 9.631396 8.024837 9.310713 40 H 11.157123 10.230001 12.392813 11.561938 12.577264 41 H 11.162604 9.422451 12.094640 10.502258 11.793786 42 H 9.285900 8.598253 10.441538 9.833533 10.689266 43 H 2.916426 4.304159 4.247114 5.302390 5.277118 44 H 9.946117 8.446801 10.719023 9.338898 10.440369 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395845 3.329840 0.000000 34 H 9.944254 2.562700 1.782589 0.000000 35 H 8.225636 3.061660 4.268080 4.699101 0.000000 36 H 9.962443 2.502749 4.747445 4.522408 1.777525 37 H 9.003357 2.488264 4.908823 4.831632 1.774765 38 H 8.739347 4.038688 2.567066 3.506802 3.449902 39 H 10.467695 4.299875 4.513669 4.670838 3.444435 40 H 13.942306 4.520557 6.127526 4.696457 6.455530 41 H 12.944042 5.784584 6.577339 6.217744 5.485592 42 H 11.998171 4.678497 3.636798 2.534851 6.706993 43 H 6.619230 5.166830 4.631540 5.204889 5.932006 44 H 11.470952 6.865012 4.778152 5.186414 7.124643 45 H 4.587409 6.826099 5.996123 7.005268 6.638284 46 H 4.600929 5.591816 4.464546 5.936800 3.820753 47 H 2.674192 8.951263 7.785052 9.073326 8.137847 48 H 2.673170 8.067458 6.698167 8.297884 6.072927 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962863 4.800760 0.000000 39 H 3.093396 4.631367 2.391058 0.000000 40 H 4.977863 6.202295 5.988741 4.955757 0.000000 41 H 4.459630 6.229438 4.725965 2.502005 4.297544 42 H 6.205802 6.991653 4.582239 5.346670 4.211615 43 H 6.842897 5.655461 6.600182 8.272001 9.364275 44 H 7.148121 8.296825 3.768505 4.600375 6.604095 45 H 7.950614 6.661373 7.481460 9.248902 11.196144 46 H 5.532075 4.945046 4.343813 5.923245 9.467860 47 H 9.688512 8.460777 8.857891 10.691062 13.300756 48 H 7.839192 7.198969 6.447406 8.003399 11.901992 41 42 43 44 45 41 H 0.000000 42 H 6.128385 0.000000 43 H 10.430951 7.511405 0.000000 44 H 5.504397 4.168696 9.340377 0.000000 45 H 11.600736 9.309117 2.267567 10.392370 0.000000 46 H 8.400483 8.020015 4.773725 7.653264 4.295278 47 H 13.147814 11.269399 4.703291 11.666441 2.461428 48 H 10.446672 10.253028 6.322240 9.328188 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550542792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3373 2812. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000647 -0.000003203 -0.000001921 2 9 0.000000493 -0.000002434 -0.000000095 3 9 -0.000000213 0.000001271 0.000000531 4 8 -0.000000336 0.000001422 0.000000669 5 7 0.000000200 -0.000001050 0.000002775 6 7 0.000000261 -0.000000223 -0.000001432 7 7 -0.000000455 0.000000313 0.000003978 8 7 -0.000000270 -0.000001162 0.000005166 9 7 -0.000000405 0.000002740 -0.000000983 10 6 0.000000074 0.000000054 0.000000248 11 6 0.000000187 -0.000000449 -0.000001559 12 6 0.000000171 -0.000001413 0.000001470 13 6 0.000000029 0.000000403 0.000000269 14 6 -0.000000015 0.000001015 -0.000002763 15 6 0.000000310 -0.000001045 -0.000001695 16 6 0.000000041 -0.000000906 0.000000127 17 6 -0.000000519 0.000001932 0.000000473 18 6 0.000000300 -0.000001114 -0.000001773 19 6 0.000000021 -0.000000620 0.000000069 20 6 -0.000000495 0.000002232 0.000000771 21 6 0.000000084 -0.000002074 0.000004050 22 6 0.000000697 -0.000002716 -0.000001966 23 6 -0.000000164 0.000001002 0.000000397 24 6 0.000000055 -0.000000311 -0.000001523 25 6 -0.000000023 -0.000000070 0.000005185 26 6 0.000000284 -0.000001110 -0.000001915 27 6 -0.000000197 0.000001285 -0.000000922 28 6 0.000000211 -0.000000313 -0.000001788 29 6 -0.000000350 0.000002079 -0.000000822 30 6 -0.000000088 0.000001292 -0.000001256 31 6 -0.000000456 0.000002085 -0.000001017 32 1 0.000000377 -0.000001443 -0.000001941 33 1 0.000000163 -0.000001437 0.000001588 34 1 0.000000418 -0.000002615 0.000001031 35 1 -0.000000228 0.000002016 -0.000002401 36 1 -0.000000124 0.000001479 -0.000002725 37 1 0.000000124 0.000000668 -0.000004029 38 1 -0.000000411 0.000001536 0.000001880 39 1 -0.000000584 0.000002907 0.000000803 40 1 0.000000326 -0.000001603 -0.000000022 41 1 -0.000000698 0.000003476 0.000000936 42 1 0.000000348 -0.000003165 0.000003454 43 1 0.000000837 -0.000003731 -0.000001990 44 1 -0.000000613 0.000001042 0.000006178 45 1 0.000000600 -0.000002367 -0.000002322 46 1 -0.000000306 0.000001941 -0.000000694 47 1 0.000000306 -0.000000975 -0.000002055 48 1 -0.000000615 0.000003357 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000043 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= -4.55D-13 DEPred=-6.44D-12 R= 7.06D-02 Trust test= 7.06D-02 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.71556446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66251 0.33749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 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-0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 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 0.000007 0.000004 NO Predicted change in Energy=-3.287102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551630 2.612939 2 9 0 -3.555112 -0.922843 1.741008 3 9 0 -6.939241 -0.986342 -1.489733 4 8 0 -0.783657 0.305931 -1.222755 5 7 0 -2.202687 2.004548 0.783932 6 7 0 1.568938 -1.037415 0.238782 7 7 0 -1.993822 2.742352 -0.325987 8 7 0 -3.828392 3.466507 0.764743 9 7 0 8.696031 0.781997 -1.730472 10 6 0 -1.506525 -0.179894 -0.117311 11 6 0 -0.867708 -1.538423 0.290340 12 6 0 -1.386813 0.833840 1.046074 13 6 0 -2.976337 -0.397627 -0.489753 14 6 0 -0.783175 -2.491297 -0.904689 15 6 0 0.498408 -1.350257 0.899351 16 6 0 -3.934561 -0.763556 0.453671 17 6 0 -3.420662 -0.238437 -1.802998 18 6 0 2.668662 -0.933041 1.066937 19 6 0 -5.270120 -0.967454 0.153936 20 6 0 -4.752565 -0.434068 -2.157545 21 6 0 -3.305289 2.438787 1.412680 22 6 0 2.415555 -1.174305 2.389864 23 6 0 -5.652249 -0.795296 -1.167899 24 6 0 3.973403 -0.574191 0.479864 25 6 0 -2.992487 3.607963 -0.292914 26 6 0 5.157644 -0.666572 1.223348 27 6 0 4.033543 -0.131503 -0.847817 28 6 0 6.374790 -0.316623 0.660819 29 6 0 5.246279 0.219451 -1.421659 30 6 0 6.420281 0.128596 -0.665934 31 6 0 7.680883 0.490522 -1.255568 32 1 0 -1.519933 -1.970049 1.056750 33 1 0 -0.342322 1.143738 1.130203 34 1 0 -1.717436 0.407323 1.992978 35 1 0 -0.124239 -2.073149 -1.666330 36 1 0 -1.773013 -2.650691 -1.338333 37 1 0 -0.383635 -3.455768 -0.584264 38 1 0 -1.025749 1.241079 -1.342301 39 1 0 -2.695423 0.037687 -2.559346 40 1 0 -5.980282 -1.247195 0.921791 41 1 0 -5.094445 -0.311500 -3.178044 42 1 0 -3.673219 1.985795 2.322836 43 1 0 3.094756 -1.143872 3.228894 44 1 0 -3.114171 4.364741 -1.054457 45 1 0 5.135018 -1.025656 2.246445 46 1 0 3.116533 -0.064324 -1.421112 47 1 0 7.289131 -0.391296 1.238471 48 1 0 5.289869 0.564234 -2.448656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444230 0.000000 3 F 8.739896 4.679107 0.000000 4 O 4.531792 4.239663 6.295432 0.000000 5 N 4.975164 3.363728 6.045653 2.987598 0.000000 6 N 2.561259 5.340946 8.682136 3.078209 4.876052 7 N 5.885862 4.488179 6.301954 2.864410 1.349036 8 N 7.044476 4.504905 5.881149 4.817655 2.186460 9 N 9.345426 12.847107 15.736795 9.505204 11.251618 10 C 3.802645 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115368 6.351140 2.387083 3.818174 12 C 3.569605 2.875829 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953385 4.140458 6.364300 2.815253 5.007902 15 C 1.744671 4.161982 7.820408 2.981607 4.308591 16 C 5.224517 1.351514 3.585325 3.725910 3.281899 17 C 6.219245 3.611989 3.610803 2.754417 3.634096 18 C 2.535090 6.260180 9.942395 4.323916 5.695574 19 C 6.535736 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593584 21 C 5.819570 3.386852 5.775908 4.225308 1.341499 22 C 1.715362 6.011082 10.129107 5.047482 5.832005 23 C 7.479777 3.588312 1.340308 4.991883 4.852654 24 C 3.981172 7.641373 11.096620 5.128659 6.699734 25 C 7.008930 4.998159 6.173887 4.080068 2.086701 26 C 4.698798 8.731882 12.401520 6.498326 7.842349 27 C 4.972765 8.057042 11.024736 4.851530 6.790868 28 C 6.074041 10.006861 13.503215 7.428243 8.886849 29 C 6.290235 9.421878 12.245222 6.033835 7.971091 30 C 6.756131 10.315395 13.431254 7.227602 8.942980 31 C 8.189866 11.714293 14.696393 8.466616 10.204743 32 H 2.789600 2.388891 6.068044 3.304290 4.042030 33 H 3.266854 3.868574 7.410847 2.536358 2.078907 34 H 3.216424 2.282517 6.429528 3.350099 2.061162 35 H 4.400109 4.970317 6.903376 2.508308 5.191469 36 H 4.818939 3.955209 5.429815 3.119903 5.134188 37 H 3.892199 4.677698 7.063562 3.836413 5.915738 38 H 5.159636 4.537293 6.320801 0.973346 2.547339 39 H 6.418618 4.489401 4.494741 2.348037 3.910094 40 H 6.953096 2.580265 2.608275 5.832340 4.986287 41 H 8.325532 5.190410 2.590189 4.773601 5.424353 42 H 5.676762 2.968610 5.834054 4.872651 2.128624 43 H 2.451551 6.817874 11.089245 6.079572 6.629727 44 H 7.964942 5.997300 6.592019 4.683328 3.127457 45 H 4.424564 8.705424 12.639158 6.988504 8.072360 46 H 4.904321 7.432826 10.098189 3.922743 6.118541 47 H 6.775132 10.868887 14.499785 8.468393 9.800066 48 H 7.116335 9.899413 12.364261 6.201392 8.286285 6 7 8 9 10 6 N 0.000000 7 N 5.224832 0.000000 8 N 7.049335 2.253827 0.000000 9 N 7.614701 10.958492 13.049669 0.000000 10 C 3.212572 2.969937 4.411952 10.373991 0.000000 11 C 2.488154 4.469120 5.834384 10.046548 1.555593 12 C 3.590234 2.427638 3.601581 10.458281 1.547724 13 C 4.647538 3.294180 4.151059 11.797248 1.531818 14 C 2.992279 5.402930 6.896070 10.062392 2.546721 15 C 1.296247 4.945919 6.476151 8.869245 2.534385 16 C 5.514497 4.082367 4.242814 12.910890 2.561648 17 C 5.450077 3.619743 4.526163 12.159802 2.551252 18 C 1.380626 6.098157 7.852328 6.862655 4.404755 19 C 6.839943 4.972637 4.702306 14.200879 3.854669 20 C 6.787327 4.588563 4.960681 13.510216 3.842386 21 C 6.100828 2.198877 1.322750 12.516231 3.526175 22 C 2.315740 6.492970 7.947642 7.762002 4.759988 23 C 7.360904 5.158280 5.022402 14.445673 4.320819 24 C 2.460518 6.874346 8.790699 5.387768 5.526455 25 C 6.532139 1.322008 1.355502 12.110908 4.072687 26 C 3.739747 8.072464 9.901591 4.831520 6.815084 27 C 2.841769 6.697797 8.795229 4.832428 5.588232 28 C 4.877896 8.964641 10.882453 3.509046 7.920815 29 C 4.226063 7.744972 9.882984 3.508934 6.889206 30 C 5.070860 8.817280 10.873076 2.595999 7.951756 31 C 6.474839 9.976712 12.058256 1.158023 9.281894 32 H 3.328664 4.933888 5.913576 10.941128 2.140853 33 H 3.033971 2.720939 4.204937 9.487157 2.159551 34 H 3.995588 3.302476 3.914499 11.065476 2.200596 35 H 2.751189 5.336751 7.093565 9.271091 2.809732 36 H 4.032194 5.491677 6.787314 11.024428 2.768890 37 H 3.215334 6.409064 7.848825 10.085276 3.494321 38 H 3.797863 2.055208 4.152947 9.740352 1.936726 39 H 5.212498 3.577059 4.908156 11.445796 2.724767 40 H 7.582956 5.776270 5.184041 15.051454 4.715226 41 H 7.523452 5.203279 5.605516 13.909293 4.717900 42 H 6.400257 3.226300 2.155050 13.071984 3.916514 43 H 3.358605 7.323493 8.675114 7.725191 5.770453 44 H 7.265485 2.101903 2.150913 12.360175 4.910853 45 H 4.092405 8.463786 10.134974 5.635982 7.100194 46 H 2.469252 5.932323 8.091768 5.651793 4.804781 47 H 5.842727 9.921719 11.777367 3.488640 8.902045 48 H 4.861371 7.893167 10.094147 3.487858 7.223563 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060324 0.000000 15 C 1.507505 2.888921 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842065 4.493781 17 C 3.548183 3.661083 1.395485 3.583109 4.888552 18 C 3.670899 4.423707 5.880133 4.269737 2.216339 19 C 4.441379 4.372716 2.449588 4.855457 5.829074 20 C 4.722696 4.816539 2.436770 4.643048 6.144651 21 C 4.797880 2.528004 3.431138 6.003081 5.393373 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056731 5.074416 2.789001 5.162710 6.512456 24 C 4.939839 5.570912 7.019274 5.311998 3.585225 25 C 5.598229 3.473735 4.010456 6.515850 6.179950 26 C 6.159179 6.716590 8.316771 6.568980 4.720262 27 C 5.224661 5.822282 7.024062 5.364014 4.127364 28 C 7.354170 7.855855 9.421992 7.643068 5.971361 29 C 6.588011 7.103878 8.298231 6.630968 5.513016 30 C 7.537121 8.023656 9.412990 7.668809 6.301246 31 C 8.921034 9.361545 10.721549 8.980793 7.721404 32 H 1.095026 2.807067 2.642970 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189107 2.641994 34 H 2.721570 1.089888 2.897711 4.203726 3.032338 35 H 2.160379 4.171548 3.510865 1.090479 2.737331 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449601 2.686445 3.765764 3.750077 39 H 3.734351 3.917317 2.133454 3.576359 4.908108 40 H 5.159647 5.044413 3.426063 5.647454 6.479548 41 H 5.603601 5.735984 3.423553 5.339168 6.998870 42 H 4.941867 2.860904 3.751933 6.230058 5.527931 43 H 4.948927 5.362882 7.158448 5.825840 3.494336 44 H 6.457742 4.456822 4.797712 7.243013 7.037705 45 H 6.334192 6.887155 8.583431 6.863145 4.839234 46 H 4.579979 5.212852 6.172648 4.622188 3.727298 47 H 8.291494 8.764131 10.409929 8.611926 6.866479 48 H 7.059675 7.540816 8.549423 6.971511 6.150814 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633806 6.767486 0.000000 19 C 1.383884 2.789543 7.991184 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401570 4.185860 6.868541 4.128859 4.805665 22 C 6.651431 7.246886 1.368359 8.006982 8.521081 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910274 7.745733 1.475051 9.257624 9.116911 25 C 4.533770 4.154333 7.383666 5.130471 4.786725 26 C 9.125240 9.106558 2.508087 10.486775 10.473621 27 C 8.098398 7.515915 2.484280 9.394705 8.888342 28 C 10.321113 10.100860 3.778926 11.674093 11.479329 29 C 9.421835 8.687401 3.763702 10.699808 10.047163 30 C 10.453335 9.913213 4.266680 11.770259 11.286008 31 C 11.807317 11.138912 5.704640 13.108809 12.500362 32 H 2.765819 3.845700 4.315069 3.985495 4.810493 33 H 4.123063 4.471046 3.658284 5.449168 5.722674 34 H 2.942120 4.210394 4.678887 4.230090 5.210258 35 H 4.552801 3.775083 4.070736 5.569204 4.934499 36 H 3.383023 2.957977 5.335178 4.158114 3.802927 37 H 4.575411 4.589124 4.290353 5.533026 5.540165 38 H 3.962986 2.852510 4.917307 5.013086 4.166520 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153605 3.872172 8.655865 1.082675 3.413324 41 H 3.839146 2.167405 8.869725 3.400475 1.083201 42 H 3.334818 4.693985 7.093401 3.996987 5.205242 43 H 7.566888 8.281933 2.213609 8.913902 9.544527 44 H 5.408043 4.673703 8.124529 5.877129 5.189384 45 H 9.248784 9.498282 2.735458 10.613618 10.840176 46 H 7.329506 6.550654 2.673134 8.580931 7.912126 47 H 11.257254 11.134342 4.655281 12.619151 12.511483 48 H 9.760975 8.771231 4.633784 10.983302 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836474 0.000000 23 C 4.756774 8.825575 0.000000 24 C 7.932688 2.536755 9.768171 0.000000 25 C 2.091380 7.701578 5.218105 8.161569 0.000000 26 C 9.016670 3.022847 11.071965 1.401331 9.327129 27 C 8.097820 3.766683 9.713786 1.400830 7.978510 28 C 10.092646 4.404629 12.174686 2.421930 10.200875 29 C 9.278375 4.948056 10.948607 2.421956 8.979606 30 C 10.210012 5.203200 12.118231 2.791769 10.042178 31 C 11.472195 6.616986 13.395275 4.229745 11.160912 32 H 4.769907 4.230658 4.837885 5.697189 5.924881 33 H 3.245939 3.816537 6.102167 4.690384 3.888578 34 H 2.642890 4.443048 5.188467 5.969801 4.134629 35 H 6.321151 4.869413 5.695633 4.862478 6.510618 36 H 5.984875 5.798557 4.303488 6.374872 6.461484 37 H 6.875290 4.678244 5.931022 5.331007 7.535734 38 H 3.771038 5.621895 5.057839 5.622011 3.251370 39 H 4.681261 7.217042 3.372359 7.354212 4.239319 40 H 4.580722 8.523533 2.163012 9.986194 5.828806 41 H 5.642687 9.388617 2.141469 9.781368 5.301358 42 H 1.081183 6.860312 4.882239 8.271692 3.152297 43 H 7.556100 1.079913 9.796090 2.941721 8.487496 44 H 3.135697 8.551155 5.751582 8.773876 1.080495 45 H 9.161677 2.727297 11.317064 2.161939 9.694076 46 H 7.452230 4.030752 8.802839 2.146602 7.216553 47 H 10.967290 5.068586 13.169402 3.406316 11.137813 48 H 9.607320 5.890287 11.100387 3.406659 9.083442 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805648 6.152132 8.075719 7.531138 8.391600 33 H 5.790986 4.968601 6.890034 6.212790 7.070320 34 H 7.000879 6.436941 8.233034 7.758116 8.565626 35 H 6.182797 4.661234 7.123088 5.844513 6.977049 36 H 7.650682 6.348465 8.708110 7.583872 8.677939 37 H 6.461644 5.534588 7.555182 6.775278 7.690749 38 H 6.961037 5.265447 7.823484 6.355183 7.558999 39 H 8.745022 6.945282 9.631394 8.024836 9.310711 40 H 11.157125 10.230003 12.392815 11.561940 12.577267 41 H 11.162601 9.422448 12.094637 10.502255 11.793783 42 H 9.285906 8.598265 10.441547 9.833547 10.689279 43 H 2.916426 4.304159 4.247114 5.302391 5.277119 44 H 9.946126 8.446818 10.719035 9.338917 10.440386 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800828 0.000000 33 H 8.395857 3.329840 0.000000 34 H 9.944263 2.562699 1.782589 0.000000 35 H 8.225634 3.061660 4.268082 4.699102 0.000000 36 H 9.962440 2.502748 4.747446 4.522408 1.777525 37 H 9.003349 2.488265 4.908824 4.831632 1.774765 38 H 8.739354 4.038688 2.567066 3.506802 3.449902 39 H 10.467694 4.299875 4.513669 4.670839 3.444429 40 H 13.942309 4.520558 6.127527 4.696459 6.455526 41 H 12.944039 5.784583 6.577339 6.217747 5.485585 42 H 11.998185 4.678494 3.636799 2.534850 6.706992 43 H 6.619230 5.166830 4.631540 5.204890 5.932007 44 H 11.470972 6.865009 4.778153 5.186414 7.124641 45 H 4.587409 6.826099 5.996126 7.005270 6.638286 46 H 4.600929 5.591816 4.464560 5.936810 3.820747 47 H 2.674192 8.951263 7.785058 9.073330 8.137847 48 H 2.673170 8.067457 6.698181 8.297894 6.072922 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962864 4.800760 0.000000 39 H 3.093395 4.631365 2.391058 0.000000 40 H 4.977858 6.202294 5.988740 4.955757 0.000000 41 H 4.459626 6.229434 4.725965 2.502005 4.297544 42 H 6.205799 6.991652 4.582240 5.346673 4.211614 43 H 6.842897 5.655461 6.600180 8.271999 9.364278 44 H 7.148118 8.296823 3.768504 4.600374 6.604088 45 H 7.950615 6.661373 7.481460 9.248899 11.196146 46 H 5.532071 4.945036 4.343822 5.923244 9.467862 47 H 9.688511 8.460774 8.857893 10.691060 13.300759 48 H 7.839187 7.198959 6.447416 8.003398 11.901995 41 42 43 44 45 41 H 0.000000 42 H 6.128388 0.000000 43 H 10.430950 7.511407 0.000000 44 H 5.504393 4.168697 9.340379 0.000000 45 H 11.600734 9.309120 2.267566 10.392375 0.000000 46 H 8.400480 8.020029 4.773725 7.653282 4.295278 47 H 13.147811 11.269407 4.703291 11.666452 2.461428 48 H 10.446669 10.253044 6.322241 9.328211 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549749060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003152 -0.000001989 2 9 0.000000441 -0.000002410 -0.000000235 3 9 -0.000000318 0.000001284 0.000000507 4 8 -0.000000335 0.000001383 0.000000664 5 7 -0.000000069 -0.000001192 0.000003132 6 7 0.000000138 -0.000000211 -0.000001550 7 7 -0.000000247 0.000000124 0.000003884 8 7 -0.000000011 -0.000001264 0.000005263 9 7 -0.000000488 0.000002775 -0.000000938 10 6 0.000000012 -0.000000028 0.000000275 11 6 0.000000132 -0.000000433 -0.000001559 12 6 0.000000179 -0.000001382 0.000001408 13 6 -0.000000179 0.000000347 0.000000301 14 6 -0.000000027 0.000000998 -0.000002786 15 6 0.000000296 -0.000001083 -0.000001658 16 6 0.000000217 -0.000000865 0.000000079 17 6 -0.000000366 0.000001923 0.000000667 18 6 0.000000249 -0.000001121 -0.000001653 19 6 0.000000134 -0.000000601 0.000000171 20 6 -0.000000464 0.000002265 0.000000664 21 6 0.000000199 -0.000001985 0.000003826 22 6 0.000000689 -0.000002784 -0.000001802 23 6 -0.000000209 0.000000964 0.000000458 24 6 0.000000191 -0.000000308 -0.000001525 25 6 -0.000000459 0.000000212 0.000005262 26 6 0.000000342 -0.000001174 -0.000001901 27 6 -0.000000226 0.000001338 -0.000000972 28 6 0.000000151 -0.000000405 -0.000001660 29 6 -0.000000407 0.000002150 -0.000000856 30 6 -0.000000205 0.000001279 -0.000001213 31 6 -0.000000178 0.000002115 -0.000001159 32 1 0.000000419 -0.000001429 -0.000001967 33 1 0.000000185 -0.000001423 0.000001609 34 1 0.000000422 -0.000002588 0.000000968 35 1 -0.000000232 0.000002008 -0.000002390 36 1 -0.000000092 0.000001481 -0.000002713 37 1 0.000000127 0.000000667 -0.000004027 38 1 -0.000000396 0.000001567 0.000001857 39 1 -0.000000580 0.000002897 0.000000788 40 1 0.000000308 -0.000001598 -0.000000021 41 1 -0.000000728 0.000003479 0.000000896 42 1 0.000000401 -0.000003105 0.000003343 43 1 0.000000825 -0.000003724 -0.000002035 44 1 -0.000000566 0.000001027 0.000006165 45 1 0.000000600 -0.000002397 -0.000002378 46 1 -0.000000332 0.000001971 -0.000000689 47 1 0.000000337 -0.000000998 -0.000002078 48 1 -0.000000608 0.000003405 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000042 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= -7.73D-12 DEPred=-3.29D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.02657431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35522 0.64478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 -0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 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1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 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0.00000 0.00000 2.07684 A74 2.10071 0.00000 0.00000 -0.00000 0.00000 2.10071 A75 2.08687 -0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 -0.00000 0.00000 2.10260 A77 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A78 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A79 2.10319 0.00000 -0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 0.00000 -0.00000 0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 D1 0.00623 -0.00000 -0.00000 0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D4 3.12655 -0.00000 -0.00000 -0.00000 -0.00000 3.12655 D5 -2.89925 -0.00000 0.00000 -0.00000 0.00000 -2.89925 D6 -0.82039 0.00000 0.00000 -0.00000 0.00000 -0.82039 D7 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0.00301 D80 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D81 0.00142 0.00000 -0.00000 0.00000 -0.00000 0.00142 D82 -3.13970 0.00000 -0.00000 0.00000 -0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D86 -3.12657 0.00000 0.00000 0.00000 0.00000 -3.12657 D87 3.13887 -0.00000 -0.00000 0.00000 -0.00000 3.13887 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95679 0.00000 0.00000 0.00000 0.00000 -2.95679 D90 0.18488 0.00000 0.00000 -0.00000 0.00000 0.18488 D91 0.19303 0.00000 0.00000 -0.00000 0.00000 0.19303 D92 -2.94848 0.00000 0.00000 -0.00000 0.00000 -2.94848 D93 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 0.00000 -0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 -0.00000 0.00000 -0.00000 3.14006 D98 -0.00073 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D116 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 0.00000 -0.00216 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=-2.503052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551632 2.612938 2 9 0 -3.555112 -0.922843 1.741008 3 9 0 -6.939243 -0.986340 -1.489730 4 8 0 -0.783658 0.305928 -1.222757 5 7 0 -2.202684 2.004548 0.783930 6 7 0 1.568938 -1.037417 0.238782 7 7 0 -1.993820 2.742351 -0.325990 8 7 0 -3.828387 3.466510 0.764742 9 7 0 8.696030 0.782003 -1.730470 10 6 0 -1.506525 -0.179895 -0.117312 11 6 0 -0.867708 -1.538425 0.290340 12 6 0 -1.386812 0.833839 1.046072 13 6 0 -2.976337 -0.397628 -0.489753 14 6 0 -0.783176 -2.491300 -0.904689 15 6 0 0.498408 -1.350259 0.899350 16 6 0 -3.934561 -0.763556 0.453672 17 6 0 -3.420663 -0.238438 -1.802997 18 6 0 2.668662 -0.933042 1.066937 19 6 0 -5.270121 -0.967454 0.153938 20 6 0 -4.752566 -0.434068 -2.157544 21 6 0 -3.305285 2.438789 1.412679 22 6 0 2.415554 -1.174307 2.389864 23 6 0 -5.652250 -0.795295 -1.167896 24 6 0 3.973402 -0.574191 0.479864 25 6 0 -2.992482 3.607964 -0.292917 26 6 0 5.157643 -0.666574 1.223347 27 6 0 4.033542 -0.131500 -0.847816 28 6 0 6.374789 -0.316623 0.660820 29 6 0 5.246277 0.219456 -1.421657 30 6 0 6.420280 0.128599 -0.665932 31 6 0 7.680881 0.490526 -1.255567 32 1 0 -1.519934 -1.970050 1.056750 33 1 0 -0.342321 1.143736 1.130201 34 1 0 -1.717435 0.407323 1.992976 35 1 0 -0.124238 -2.073151 -1.666331 36 1 0 -1.773013 -2.650693 -1.338334 37 1 0 -0.383636 -3.455770 -0.584263 38 1 0 -1.025749 1.241076 -1.342303 39 1 0 -2.695425 0.037686 -2.559346 40 1 0 -5.980282 -1.247193 0.921794 41 1 0 -5.094448 -0.311500 -3.178043 42 1 0 -3.673215 1.985798 2.322835 43 1 0 3.094755 -1.143874 3.228894 44 1 0 -3.114165 4.364742 -1.054460 45 1 0 5.135018 -1.025660 2.246444 46 1 0 3.116532 -0.064320 -1.421110 47 1 0 7.289131 -0.391297 1.238471 48 1 0 5.289867 0.564240 -2.448654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739896 4.679107 0.000000 4 O 4.531793 4.239663 6.295432 0.000000 5 N 4.975165 3.363730 6.045653 2.987598 0.000000 6 N 2.561259 5.340945 8.682136 3.078209 4.876050 7 N 5.885863 4.488180 6.301955 2.864410 1.349036 8 N 7.044477 4.504908 5.881151 4.817656 2.186460 9 N 9.345426 12.847106 15.736796 9.505203 11.251613 10 C 3.802646 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115368 6.351140 2.387083 3.818174 12 C 3.569605 2.875829 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953385 4.140459 6.364302 2.815253 5.007902 15 C 1.744671 4.161982 7.820408 2.981608 4.308590 16 C 5.224516 1.351514 3.585325 3.725910 3.281900 17 C 6.219246 3.611989 3.610803 2.754417 3.634095 18 C 2.535090 6.260178 9.942395 4.323917 5.695572 19 C 6.535736 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593584 21 C 5.819570 3.386855 5.775910 4.225308 1.341499 22 C 1.715362 6.011081 10.129107 5.047483 5.832004 23 C 7.479776 3.588312 1.340308 4.991883 4.852654 24 C 3.981172 7.641372 11.096620 5.128659 6.699731 25 C 7.008930 4.998161 6.173889 4.080068 2.086701 26 C 4.698798 8.731881 12.401520 6.498326 7.842347 27 C 4.972765 8.057040 11.024736 4.851529 6.790863 28 C 6.074041 10.006860 13.503216 7.428243 8.886846 29 C 6.290234 9.421876 12.245223 6.033834 7.971085 30 C 6.756131 10.315393 13.431254 7.227601 8.942975 31 C 8.189866 11.714291 14.696394 8.466615 10.204738 32 H 2.789600 2.388891 6.068044 3.304290 4.042030 33 H 3.266854 3.868574 7.410847 2.536359 2.078907 34 H 3.216425 2.282517 6.429527 3.350099 2.061162 35 H 4.400108 4.970318 6.903378 2.508308 5.191469 36 H 4.818938 3.955210 5.429818 3.119902 5.134188 37 H 3.892199 4.677698 7.063564 3.836412 5.915738 38 H 5.159637 4.537293 6.320801 0.973346 2.547338 39 H 6.418619 4.489401 4.494741 2.348037 3.910093 40 H 6.953095 2.580265 2.608275 5.832340 4.986288 41 H 8.325532 5.190410 2.590189 4.773601 5.424352 42 H 5.676763 2.968613 5.834055 4.872651 2.128624 43 H 2.451551 6.817872 11.089244 6.079573 6.629727 44 H 7.964943 5.997302 6.592022 4.683328 3.127457 45 H 4.424564 8.705423 12.639158 6.988505 8.072360 46 H 4.904321 7.432825 10.098189 3.922742 6.118535 47 H 6.775133 10.868886 14.499785 8.468393 9.800063 48 H 7.116335 9.899411 12.364261 6.201391 8.286278 6 7 8 9 10 6 N 0.000000 7 N 5.224830 0.000000 8 N 7.049333 2.253827 0.000000 9 N 7.614702 10.958486 13.049661 0.000000 10 C 3.212572 2.969937 4.411953 10.373989 0.000000 11 C 2.488154 4.469120 5.834385 10.046548 1.555593 12 C 3.590233 2.427638 3.601581 10.458277 1.547724 13 C 4.647538 3.294181 4.151061 11.797248 1.531818 14 C 2.992280 5.402930 6.896071 10.062393 2.546721 15 C 1.296247 4.945918 6.476151 8.869245 2.534385 16 C 5.514497 4.082369 4.242817 12.910889 2.561648 17 C 5.450077 3.619743 4.526164 12.159803 2.551252 18 C 1.380626 6.098155 7.852326 6.862655 4.404754 19 C 6.839942 4.972638 4.702309 14.200878 3.854669 20 C 6.787328 4.588563 4.960682 13.510217 3.842387 21 C 6.100827 2.198877 1.322750 12.516225 3.526176 22 C 2.315740 6.492969 7.947641 7.762002 4.759988 23 C 7.360904 5.158281 5.022405 14.445673 4.320819 24 C 2.460518 6.874343 8.790695 5.387769 5.526454 25 C 6.532137 1.322008 1.355502 12.110901 4.072687 26 C 3.739746 8.072462 9.901587 4.831520 6.815084 27 C 2.841769 6.697792 8.795223 4.832428 5.588231 28 C 4.877896 8.964637 10.882448 3.509046 7.920814 29 C 4.226063 7.744966 9.882977 3.508934 6.889205 30 C 5.070860 8.817275 10.873070 2.595999 7.951755 31 C 6.474839 9.976706 12.058249 1.158023 9.281893 32 H 3.328664 4.933889 5.913578 10.941129 2.140853 33 H 3.033968 2.720939 4.204937 9.487153 2.159551 34 H 3.995587 3.302476 3.914499 11.065473 2.200596 35 H 2.751189 5.336751 7.093566 9.271092 2.809732 36 H 4.032194 5.491677 6.787316 11.024429 2.768890 37 H 3.215335 6.409064 7.848826 10.085278 3.494321 38 H 3.797862 2.055208 4.152947 9.740349 1.936727 39 H 5.212499 3.577058 4.908156 11.445797 2.724767 40 H 7.582956 5.776271 5.184044 15.051454 4.715227 41 H 7.523453 5.203278 5.605517 13.909295 4.717900 42 H 6.400256 3.226300 2.155050 13.071978 3.916515 43 H 3.358605 7.323492 8.675112 7.725191 5.770453 44 H 7.265483 2.101903 2.150913 12.360167 4.910854 45 H 4.092405 8.463785 10.134972 5.635982 7.100194 46 H 2.469252 5.932317 8.091761 5.651793 4.804779 47 H 5.842727 9.921717 11.777363 3.488640 8.902045 48 H 4.861371 7.893159 10.094138 3.487858 7.223562 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888921 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842066 4.493780 17 C 3.548184 3.661082 1.395485 3.583111 4.888552 18 C 3.670899 4.423706 5.880133 4.269737 2.216339 19 C 4.441380 4.372716 2.449588 4.855458 5.829074 20 C 4.722697 4.816539 2.436770 4.643050 6.144651 21 C 4.797881 2.528004 3.431139 6.003083 5.393372 22 C 3.914127 4.505154 6.161811 4.777072 2.434757 23 C 5.056732 5.074416 2.789001 5.162712 6.512456 24 C 4.939839 5.570910 7.019274 5.311998 3.585225 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159179 6.716588 8.316771 6.568980 4.720262 27 C 5.224661 5.822279 7.024061 5.364015 4.127364 28 C 7.354170 7.855853 9.421992 7.643069 5.971361 29 C 6.588011 7.103874 8.298230 6.630969 5.513016 30 C 7.537121 8.023653 9.412990 7.668810 6.301246 31 C 8.921034 9.361542 10.721548 8.980794 7.721404 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189107 2.641993 34 H 2.721570 1.089888 2.897710 4.203726 3.032337 35 H 2.160379 4.171548 3.510866 1.090479 2.737331 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449600 2.686445 3.765764 3.750077 39 H 3.734351 3.917316 2.133454 3.576360 4.908109 40 H 5.159647 5.044413 3.426063 5.647455 6.479548 41 H 5.603602 5.735984 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751934 6.230060 5.527931 43 H 4.948928 5.362882 7.158448 5.825840 3.494337 44 H 6.457743 4.456822 4.797714 7.243014 7.037705 45 H 6.334192 6.887155 8.583431 6.863145 4.839234 46 H 4.579980 5.212848 6.172647 4.622190 3.727298 47 H 8.291494 8.764129 10.409929 8.611927 6.866479 48 H 7.059675 7.540811 8.549422 6.971513 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633805 6.767487 0.000000 19 C 1.383884 2.789543 7.991184 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401573 4.185860 6.868539 4.128861 4.805665 22 C 6.651430 7.246887 1.368359 8.006981 8.521081 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745734 1.475051 9.257624 9.116912 25 C 4.533773 4.154334 7.383664 5.130474 4.786726 26 C 9.125239 9.106558 2.508087 10.486774 10.473621 27 C 8.098397 7.515915 2.484280 9.394704 8.888343 28 C 10.321112 10.100861 3.778926 11.674093 11.479329 29 C 9.421834 8.687402 3.763702 10.699808 10.047164 30 C 10.453334 9.913214 4.266680 11.770259 11.286009 31 C 11.807316 11.138912 5.704640 13.108809 12.500362 32 H 2.765819 3.845699 4.315069 3.985495 4.810493 33 H 4.123063 4.471046 3.658282 5.449168 5.722674 34 H 2.942119 4.210393 4.678886 4.230088 5.210257 35 H 4.552802 3.775085 4.070736 5.569205 4.934502 36 H 3.383025 2.957978 5.335178 4.158116 3.802929 37 H 4.575412 4.589125 4.290354 5.533027 5.540167 38 H 3.962987 2.852511 4.917306 5.013086 4.166521 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153605 3.872172 8.655864 1.082675 3.413324 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334820 4.693986 7.093399 3.996989 5.205242 43 H 7.566887 8.281933 2.213609 8.913901 9.544527 44 H 5.408045 4.673705 8.124527 5.877132 5.189386 45 H 9.248784 9.498283 2.735458 10.613618 10.840176 46 H 7.329505 6.550654 2.673134 8.580930 7.912127 47 H 11.257253 11.134343 4.655282 12.619151 12.511483 48 H 9.760974 8.771232 4.633784 10.983301 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756775 8.825575 0.000000 24 C 7.932684 2.536755 9.768172 0.000000 25 C 2.091380 7.701577 5.218107 8.161566 0.000000 26 C 9.016667 3.022847 11.071965 1.401331 9.327126 27 C 8.097815 3.766683 9.713786 1.400830 7.978504 28 C 10.092642 4.404629 12.174687 2.421930 10.200871 29 C 9.278368 4.948056 10.948608 2.421956 8.979599 30 C 10.210006 5.203200 12.118231 2.791769 10.042172 31 C 11.472189 6.616986 13.395276 4.229745 11.160905 32 H 4.769908 4.230658 4.837885 5.697189 5.924883 33 H 3.245938 3.816536 6.102167 4.690381 3.888578 34 H 2.642890 4.443048 5.188465 5.969800 4.134629 35 H 6.321152 4.869413 5.695635 4.862478 6.510619 36 H 5.984877 5.798557 4.303490 6.374872 6.461485 37 H 6.875292 4.678244 5.931024 5.331008 7.535734 38 H 3.771038 5.621896 5.057839 5.622010 3.251370 39 H 4.681261 7.217043 3.372359 7.354212 4.239320 40 H 4.580725 8.523532 2.163012 9.986193 5.828809 41 H 5.642687 9.388618 2.141469 9.781370 5.301359 42 H 1.081183 6.860311 4.882240 8.271689 3.152297 43 H 7.556099 1.079913 9.796089 2.941721 8.487495 44 H 3.135697 8.551154 5.751585 8.773872 1.080495 45 H 9.161675 2.727297 11.317064 2.161939 9.694075 46 H 7.452224 4.030752 8.802839 2.146602 7.216546 47 H 10.967287 5.068586 13.169402 3.406316 11.137810 48 H 9.607313 5.890286 11.100387 3.406659 9.083434 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805648 6.152132 8.075719 7.531139 8.391601 33 H 5.790984 4.968597 6.890031 6.212785 7.070316 34 H 7.000878 6.436938 8.233033 7.758112 8.565623 35 H 6.182797 4.661235 7.123088 5.844515 6.977050 36 H 7.650682 6.348466 8.708110 7.583873 8.677940 37 H 6.461645 5.534590 7.555183 6.775281 7.690751 38 H 6.961036 5.265445 7.823483 6.355180 7.558997 39 H 8.745023 6.945283 9.631395 8.024837 9.310712 40 H 11.157125 10.230003 12.392814 11.561940 12.577266 41 H 11.162602 9.422450 12.094639 10.502257 11.793784 42 H 9.285904 8.598260 10.441543 9.833541 10.689274 43 H 2.916426 4.304159 4.247114 5.302390 5.277118 44 H 9.946123 8.446811 10.719031 9.338910 10.440379 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395853 3.329840 0.000000 34 H 9.944260 2.562699 1.782589 0.000000 35 H 8.225635 3.061660 4.268081 4.699101 0.000000 36 H 9.962441 2.502748 4.747446 4.522408 1.777525 37 H 9.003352 2.488264 4.908824 4.831632 1.774765 38 H 8.739351 4.038688 2.567066 3.506802 3.449901 39 H 10.467695 4.299875 4.513669 4.670838 3.444431 40 H 13.942308 4.520557 6.127527 4.696458 6.455528 41 H 12.944041 5.784583 6.577339 6.217745 5.485588 42 H 11.998179 4.678496 3.636798 2.534850 6.706993 43 H 6.619230 5.166830 4.631540 5.204890 5.932006 44 H 11.470965 6.865011 4.778153 5.186414 7.124642 45 H 4.587409 6.826099 5.996125 7.005270 6.638285 46 H 4.600929 5.591816 4.464555 5.936806 3.820750 47 H 2.674192 8.951263 7.785056 9.073329 8.137847 48 H 2.673170 8.067457 6.698176 8.297890 6.072923 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962864 4.800760 0.000000 39 H 3.093395 4.631366 2.391058 0.000000 40 H 4.977860 6.202295 5.988741 4.955757 0.000000 41 H 4.459628 6.229436 4.725965 2.502005 4.297544 42 H 6.205802 6.991653 4.582240 5.346672 4.211616 43 H 6.842897 5.655461 6.600180 8.272000 9.364277 44 H 7.148119 8.296823 3.768504 4.600374 6.604091 45 H 7.950614 6.661372 7.481460 9.248900 11.196145 46 H 5.532073 4.945040 4.343818 5.923244 9.467862 47 H 9.688511 8.460775 8.857893 10.691061 13.300758 48 H 7.839189 7.198963 6.447412 8.003399 11.901994 41 42 43 44 45 41 H 0.000000 42 H 6.128388 0.000000 43 H 10.430950 7.511405 0.000000 44 H 5.504395 4.168697 9.340378 0.000000 45 H 11.600735 9.309119 2.267566 10.392374 0.000000 46 H 8.400482 8.020023 4.773725 7.653274 4.295278 47 H 13.147813 11.269403 4.703291 11.666448 2.461428 48 H 10.446670 10.253037 6.322240 9.328202 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549709753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2528 2090. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 1 cycles NFock= 1 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 0.000000769 -0.000003098 -0.000001973 2 9 0.000000405 -0.000002405 -0.000000259 3 9 -0.000000310 0.000001217 0.000000447 4 8 -0.000000270 0.000001450 0.000000701 5 7 -0.000000050 -0.000001147 0.000003319 6 7 0.000000078 -0.000000260 -0.000001611 7 7 -0.000000077 0.000000297 0.000003996 8 7 -0.000000141 -0.000001535 0.000005191 9 7 -0.000000462 0.000002624 -0.000000988 10 6 -0.000000085 -0.000000038 0.000000231 11 6 0.000000147 -0.000000453 -0.000001581 12 6 0.000000190 -0.000001371 0.000001420 13 6 -0.000000210 0.000000366 0.000000338 14 6 -0.000000029 0.000001023 -0.000002775 15 6 0.000000309 -0.000001056 -0.000001642 16 6 0.000000272 -0.000000838 0.000000047 17 6 -0.000000311 0.000001953 0.000000740 18 6 0.000000262 -0.000001147 -0.000001597 19 6 0.000000179 -0.000000639 0.000000201 20 6 -0.000000437 0.000002264 0.000000616 21 6 0.000000203 -0.000001999 0.000003712 22 6 0.000000625 -0.000002759 -0.000001782 23 6 -0.000000251 0.000000963 0.000000503 24 6 0.000000221 -0.000000274 -0.000001497 25 6 -0.000000565 0.000000274 0.000005238 26 6 0.000000385 -0.000001058 -0.000001845 27 6 -0.000000190 0.000001318 -0.000001064 28 6 0.000000145 -0.000000324 -0.000001765 29 6 -0.000000287 0.000002047 -0.000000851 30 6 -0.000000170 0.000001263 -0.000001240 31 6 -0.000000342 0.000002172 -0.000001053 32 1 0.000000420 -0.000001428 -0.000001964 33 1 0.000000186 -0.000001411 0.000001599 34 1 0.000000441 -0.000002590 0.000000966 35 1 -0.000000243 0.000002010 -0.000002395 36 1 -0.000000093 0.000001477 -0.000002707 37 1 0.000000136 0.000000665 -0.000004034 38 1 -0.000000414 0.000001545 0.000001853 39 1 -0.000000597 0.000002915 0.000000778 40 1 0.000000295 -0.000001617 -0.000000037 41 1 -0.000000727 0.000003474 0.000000881 42 1 0.000000412 -0.000003125 0.000003303 43 1 0.000000825 -0.000003729 -0.000002035 44 1 -0.000000571 0.000001025 0.000006157 45 1 0.000000584 -0.000002342 -0.000002347 46 1 -0.000000349 0.000001939 -0.000000700 47 1 0.000000312 -0.000000973 -0.000002062 48 1 -0.000000616 0.000003336 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001690 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 0.000000126 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.27D-11 DEPred=-2.50D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 7.16D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.93581843D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39682 0.60318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93965 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56105 0.00000 -0.00000 0.00000 0.00000 1.56105 A2 1.87589 0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26362 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87170 0.00000 0.00000 0.00000 0.00000 1.87170 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 -0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 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0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 -0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A59 2.25215 0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 -0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 -0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 -0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A70 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A71 2.07702 0.00000 -0.00000 0.00000 0.00000 2.07702 A72 2.10563 -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 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.169504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757146 -1.551606 2.612945 2 9 0 -3.555121 -0.922836 1.741004 3 9 0 -6.939229 -0.986358 -1.489759 4 8 0 -0.783654 0.305946 -1.222743 5 7 0 -2.202703 2.004551 0.783945 6 7 0 1.568941 -1.037408 0.238784 7 7 0 -1.993843 2.742359 -0.325972 8 7 0 -3.828423 3.466494 0.764754 9 7 0 8.696041 0.781957 -1.730490 10 6 0 -1.506526 -0.179884 -0.117303 11 6 0 -0.867705 -1.538412 0.290347 12 6 0 -1.386822 0.833848 1.046084 13 6 0 -2.976334 -0.397622 -0.489754 14 6 0 -0.783171 -2.491286 -0.904682 15 6 0 0.498411 -1.350243 0.899356 16 6 0 -3.934562 -0.763554 0.453664 17 6 0 -3.420651 -0.238438 -1.803002 18 6 0 2.668667 -0.933032 1.066938 19 6 0 -5.270119 -0.967459 0.153921 20 6 0 -4.752551 -0.434075 -2.157558 21 6 0 -3.305312 2.438778 1.412690 22 6 0 2.415559 -1.174286 2.389867 23 6 0 -5.652240 -0.795305 -1.167916 24 6 0 3.973408 -0.574190 0.479862 25 6 0 -2.992516 3.607961 -0.292901 26 6 0 5.157651 -0.666581 1.223342 27 6 0 4.033548 -0.131502 -0.847819 28 6 0 6.374798 -0.316641 0.660810 29 6 0 5.246284 0.219443 -1.421665 30 6 0 6.420289 0.128577 -0.665943 31 6 0 7.680892 0.490492 -1.255582 32 1 0 -1.519929 -1.970038 1.056758 33 1 0 -0.342333 1.143753 1.130216 34 1 0 -1.717443 0.407326 1.992987 35 1 0 -0.124239 -2.073135 -1.666326 36 1 0 -1.773009 -2.650685 -1.338323 37 1 0 -0.383626 -3.455754 -0.584257 38 1 0 -1.025753 1.241093 -1.342290 39 1 0 -2.695409 0.037688 -2.559346 40 1 0 -5.980284 -1.247200 0.921772 41 1 0 -5.094425 -0.311511 -3.178060 42 1 0 -3.673239 1.985780 2.322844 43 1 0 3.094761 -1.143850 3.228897 44 1 0 -3.114205 4.364740 -1.054442 45 1 0 5.135026 -1.025666 2.246439 46 1 0 3.116536 -0.064316 -1.421111 47 1 0 7.289141 -0.391322 1.238458 48 1 0 5.289874 0.564225 -2.448662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444242 0.000000 3 F 8.739902 4.679108 0.000000 4 O 4.531785 4.239662 6.295431 0.000000 5 N 4.975159 3.363717 6.045655 2.987601 0.000000 6 N 2.561260 5.340955 8.682133 3.078209 4.876066 7 N 5.885857 4.488166 6.301949 2.864413 1.349036 8 N 7.044472 4.504884 5.881142 4.817658 2.186460 9 N 9.345426 12.847123 15.736790 9.505210 11.251655 10 C 3.802643 2.863918 5.661122 1.407328 2.463467 11 C 2.834568 3.115372 6.351138 2.387083 3.818173 12 C 3.569600 2.875826 6.369684 2.406256 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826880 14 C 3.953388 4.140458 6.364289 2.815257 5.007902 15 C 1.744671 4.161991 7.820408 2.981604 4.308594 16 C 5.224524 1.351514 3.585325 3.725909 3.281894 17 C 6.219244 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260192 9.942395 4.323913 5.695588 19 C 6.535745 2.337101 2.342641 4.862627 4.317269 20 C 7.373150 4.107494 2.352134 4.144111 4.593589 21 C 5.819565 3.386834 5.775908 4.225309 1.341499 22 C 1.715362 6.011096 10.129111 5.047475 5.832010 23 C 7.479782 3.588312 1.340308 4.991882 4.852655 24 C 3.981172 7.641386 11.096618 5.128659 6.699756 25 C 7.008925 4.998141 6.173879 4.080071 2.086701 26 C 4.698798 8.731897 12.401519 6.498326 7.842374 27 C 4.972765 8.057053 11.024731 4.851532 6.790891 28 C 6.074041 10.006876 13.503214 7.428244 8.886879 29 C 6.290235 9.421890 12.245217 6.033838 7.971119 30 C 6.756131 10.315409 13.431250 7.227605 8.943011 31 C 8.189867 11.714308 14.696389 8.466621 10.204778 32 H 2.789602 2.388897 6.068046 3.304290 4.042025 33 H 3.266849 3.868573 7.410848 2.536356 2.078907 34 H 3.216420 2.282518 6.429535 3.350099 2.061162 35 H 4.400113 4.970315 6.903358 2.508311 5.191471 36 H 4.818940 3.955204 5.429802 3.119912 5.134188 37 H 3.892203 4.677702 7.063554 3.836415 5.915738 38 H 5.159630 4.537289 6.320798 0.973346 2.547343 39 H 6.418613 4.489401 4.494741 2.348037 3.910103 40 H 6.953107 2.580265 2.608275 5.832339 4.986281 41 H 8.325531 5.190410 2.590189 4.773601 5.424360 42 H 5.676758 2.968593 5.834058 4.872652 2.128624 43 H 2.451551 6.817888 11.089250 6.079565 6.629732 44 H 7.964938 5.997282 6.592007 4.683332 3.127458 45 H 4.424564 8.705440 12.639159 6.988504 8.072383 46 H 4.904321 7.432835 10.098183 3.922745 6.118561 47 H 6.775133 10.868904 14.499784 8.468395 9.800097 48 H 7.116335 9.899424 12.364254 6.201397 8.286314 6 7 8 9 10 6 N 0.000000 7 N 5.224847 0.000000 8 N 7.049349 2.253827 0.000000 9 N 7.614702 10.958534 13.049719 0.000000 10 C 3.212576 2.969937 4.411950 10.374000 0.000000 11 C 2.488153 4.469121 5.834381 10.046548 1.555593 12 C 3.590246 2.427638 3.601581 10.458307 1.547725 13 C 4.647539 3.294176 4.151053 11.797252 1.531818 14 C 2.992275 5.402932 6.896065 10.062383 2.546721 15 C 1.296247 4.945923 6.476153 8.869245 2.534385 16 C 5.514501 4.082358 4.242799 12.910898 2.561648 17 C 5.450072 3.619744 4.526164 12.159798 2.551252 18 C 1.380626 6.098172 7.852345 6.862655 4.404758 19 C 6.839945 4.972628 4.702291 14.200883 3.854669 20 C 6.787321 4.588562 4.960681 13.510209 3.842386 21 C 6.100841 2.198877 1.322750 12.516274 3.526174 22 C 2.315740 6.492975 7.947650 7.762002 4.759989 23 C 7.360902 5.158275 5.022395 14.445671 4.320819 24 C 2.460518 6.874370 8.790726 5.387769 5.526460 25 C 6.532153 1.322008 1.355503 12.110958 4.072685 26 C 3.739746 8.072491 9.901623 4.831520 6.815090 27 C 2.841770 6.697824 8.795257 4.832428 5.588238 28 C 4.877895 8.964674 10.882492 3.509046 7.920822 29 C 4.226064 7.745005 9.883020 3.508934 6.889213 30 C 5.070860 8.817316 10.873117 2.595999 7.951763 31 C 6.474839 9.976752 12.058303 1.158023 9.281903 32 H 3.328663 4.933885 5.913568 10.941127 2.140853 33 H 3.033988 2.720940 4.204939 9.487188 2.159551 34 H 3.995598 3.302476 3.914499 11.065499 2.200597 35 H 2.751188 5.336755 7.093562 9.271084 2.809731 36 H 4.032191 5.491680 6.787307 11.024421 2.768892 37 H 3.215325 6.409066 7.848820 10.085256 3.494321 38 H 3.797868 2.055213 4.152951 9.740369 1.936726 39 H 5.212490 3.577065 4.908164 11.445788 2.724767 40 H 7.582961 5.776258 5.184021 15.051462 4.715226 41 H 7.523444 5.203281 5.605521 13.909281 4.717900 42 H 6.400268 3.226300 2.155050 13.072024 3.916512 43 H 3.358605 7.323497 8.675122 7.725191 5.770453 44 H 7.265500 2.101903 2.150913 12.360230 4.910852 45 H 4.092404 8.463810 10.135004 5.635982 7.100199 46 H 2.469253 5.932346 8.091791 5.651793 4.804786 47 H 5.842727 9.921754 11.777409 3.488640 8.902053 48 H 4.861372 7.893201 10.094184 3.487858 7.223571 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521165 2.530191 0.000000 14 C 1.530754 3.902102 3.060319 0.000000 15 C 1.507505 2.888925 3.861472 2.489777 0.000000 16 C 3.167443 3.064904 1.393609 3.842060 4.493785 17 C 3.548180 3.661086 1.395485 3.583100 4.888548 18 C 3.670899 4.423719 5.880135 4.269734 2.216339 19 C 4.441380 4.372717 2.449588 4.855450 5.829077 20 C 4.722693 4.816542 2.436770 4.643037 6.144647 21 C 4.797877 2.528004 3.431135 6.003077 5.393375 22 C 3.914127 4.505159 6.161813 4.777072 2.434757 23 C 5.056730 5.074418 2.789001 5.162700 6.512456 24 C 4.939839 5.570929 7.019277 5.311993 3.585225 25 C 5.598228 3.473735 4.010450 6.515849 6.179954 26 C 6.159178 6.716609 8.316775 6.568972 4.720262 27 C 5.224662 5.822300 7.024064 5.364010 4.127365 28 C 7.354169 7.855877 9.421996 7.643060 5.971361 29 C 6.588012 7.103899 8.298233 6.630962 5.513016 30 C 7.537121 8.023679 9.412993 7.668802 6.301246 31 C 8.921034 9.361570 10.721553 8.980785 7.721404 32 H 1.095026 2.807064 2.642973 2.159110 2.117220 33 H 2.859266 1.092738 3.455155 4.189111 2.641999 34 H 2.721568 1.089888 2.897715 4.203725 3.032340 35 H 2.160379 4.171551 3.510856 1.090479 2.737333 36 H 2.170091 4.239871 2.691533 1.092352 3.443503 37 H 2.162283 4.697351 4.010391 1.092020 2.722550 38 H 3.227403 2.449602 2.686442 3.765767 3.750076 39 H 3.734347 3.917320 2.133454 3.576350 4.908102 40 H 5.159648 5.044414 3.426063 5.647448 6.479554 41 H 5.603597 5.735988 3.423553 5.339155 6.998865 42 H 4.941862 2.860903 3.751932 6.230052 5.527932 43 H 4.948928 5.362886 7.158450 5.825840 3.494337 44 H 6.457741 4.456822 4.797705 7.243013 7.037709 45 H 6.334191 6.887172 8.583434 6.863138 4.839233 46 H 4.579981 5.212868 6.172648 4.622186 3.727299 47 H 8.291493 8.764153 10.409934 8.611917 6.866478 48 H 7.059676 7.540837 8.549425 6.971507 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633812 6.767482 0.000000 19 C 1.383884 2.789543 7.991189 0.000000 20 C 2.756110 1.392099 8.106837 2.428026 0.000000 21 C 3.401561 4.185864 6.868556 4.128851 4.805669 22 C 6.651438 7.246883 1.368359 8.006990 8.521079 23 C 2.362402 2.386089 8.616904 1.386689 1.385395 24 C 7.910281 7.745729 1.475051 9.257629 9.116906 25 C 4.533757 4.154333 7.383682 5.130457 4.786724 26 C 9.125248 9.106554 2.508087 10.486781 10.473616 27 C 8.098403 7.515909 2.484280 9.394707 8.888335 28 C 10.321121 10.100857 3.778926 11.674099 11.479324 29 C 9.421841 8.687396 3.763702 10.699811 10.047155 30 C 10.453342 9.913209 4.266680 11.770264 11.286002 31 C 11.807325 11.138907 5.704640 13.108814 12.500355 32 H 2.765824 3.845700 4.315069 3.985499 4.810494 33 H 4.123063 4.471047 3.658300 5.449169 5.722675 34 H 2.942124 4.210399 4.678898 4.230095 5.210265 35 H 4.552793 3.775067 4.070736 5.569192 4.934481 36 H 3.383015 2.957970 5.335176 4.158103 3.802917 37 H 4.575410 4.589117 4.290346 5.533023 5.540156 38 H 3.962983 2.852508 4.917310 5.013082 4.166518 39 H 3.354955 1.083641 6.547178 3.873148 2.148448 40 H 2.153606 3.872172 8.655873 1.082675 3.413324 41 H 3.839146 2.167405 8.869718 3.400475 1.083201 42 H 3.334811 4.693991 7.093415 3.996983 5.205249 43 H 7.566897 8.281930 2.213609 8.913911 9.544526 44 H 5.408028 4.673702 8.124546 5.877112 5.189380 45 H 9.248793 9.498279 2.735458 10.613626 10.840172 46 H 7.329510 6.550647 2.673134 8.580931 7.912118 47 H 11.257263 11.134339 4.655282 12.619158 12.511478 48 H 9.760980 8.771225 4.633784 10.983303 10.096120 21 22 23 24 25 21 C 0.000000 22 C 6.836481 0.000000 23 C 4.756773 8.825578 0.000000 24 C 7.932711 2.536755 9.768171 0.000000 25 C 2.091380 7.701585 5.218097 8.161596 0.000000 26 C 9.016698 3.022848 11.071965 1.401331 9.327160 27 C 8.097845 3.766682 9.713783 1.400830 7.978539 28 C 10.092679 4.404629 12.174686 2.421930 10.200913 29 C 9.278406 4.948056 10.948604 2.421956 8.979643 30 C 10.210046 5.203200 12.118229 2.791769 10.042219 31 C 11.472234 6.616986 13.395273 4.229745 11.160958 32 H 4.769899 4.230658 4.837888 5.697188 5.924876 33 H 3.245940 3.816543 6.102169 4.690406 3.888579 34 H 2.642890 4.443053 5.188473 5.969817 4.134629 35 H 6.321149 4.869415 5.695617 4.862475 6.510619 36 H 5.984869 5.798557 4.303475 6.374868 6.461482 37 H 6.875286 4.678242 5.931015 5.330995 7.535733 38 H 3.771042 5.621893 5.057836 5.622019 3.251375 39 H 4.681270 7.217035 3.372359 7.354203 4.239327 40 H 4.580711 8.523544 2.163012 9.986201 5.828789 41 H 5.642694 9.388613 2.141469 9.781360 5.301361 42 H 1.081183 6.860320 4.882242 8.271714 3.152297 43 H 7.556107 1.079913 9.796094 2.941722 8.487502 44 H 3.135697 8.551162 5.751570 8.773903 1.080495 45 H 9.161703 2.727298 11.317066 2.161939 9.694105 46 H 7.452251 4.030752 8.802834 2.146602 7.216577 47 H 10.967326 5.068586 13.169403 3.406316 11.137853 48 H 9.607352 5.890286 11.100382 3.406659 9.083480 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805646 6.152132 8.075717 7.531138 8.391599 33 H 5.791010 4.968625 6.890061 6.212816 7.070348 34 H 7.000896 6.436957 8.233054 7.758134 8.565646 35 H 6.182793 4.661232 7.123083 5.844509 6.977044 36 H 7.650676 6.348463 8.708103 7.583869 8.677934 37 H 6.461629 5.534577 7.555164 6.775265 7.690732 38 H 6.961046 5.265458 7.823496 6.355196 7.559013 39 H 8.745014 6.945272 9.631386 8.024827 9.310702 40 H 11.157135 10.230008 12.392824 11.561945 12.577274 41 H 11.162593 9.422437 12.094628 10.502243 11.793772 42 H 9.285933 8.598288 10.441578 9.833575 10.689311 43 H 2.916427 4.304158 4.247115 5.302390 5.277119 44 H 9.946159 8.446848 10.719076 9.338957 10.440429 45 H 1.084519 3.404000 2.134004 3.875263 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800828 0.000000 33 H 8.395887 3.329838 0.000000 34 H 9.944285 2.562693 1.782589 0.000000 35 H 8.225628 3.061660 4.268088 4.699102 0.000000 36 H 9.962434 2.502747 4.747449 4.522405 1.777525 37 H 9.003331 2.488266 4.908827 4.831630 1.774765 38 H 8.739369 4.038688 2.567065 3.506804 3.449903 39 H 10.467686 4.299875 4.513669 4.670844 3.444413 40 H 13.942316 4.520562 6.127528 4.696464 6.455516 41 H 12.944028 5.784584 6.577341 6.217753 5.485564 42 H 11.998221 4.678485 3.636799 2.534850 6.706987 43 H 6.619231 5.166831 4.631544 5.204894 5.932009 44 H 11.471022 6.865005 4.778155 5.186414 7.124642 45 H 4.587409 6.826097 5.996148 7.005286 6.638281 46 H 4.600929 5.591817 4.464580 5.936823 3.820747 47 H 2.674192 8.951261 7.785086 9.073351 8.137841 48 H 2.673171 8.067458 6.698207 8.297913 6.072918 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962871 4.800762 0.000000 39 H 3.093391 4.631356 2.391058 0.000000 40 H 4.977847 6.202292 5.988736 4.955757 0.000000 41 H 4.459615 6.229423 4.725963 2.502005 4.297544 42 H 6.205790 6.991645 4.582243 5.346681 4.211606 43 H 6.842897 5.655459 6.600177 8.271992 9.364291 44 H 7.148117 8.296822 3.768509 4.600380 6.604067 45 H 7.950607 6.661357 7.481468 9.248892 11.196157 46 H 5.532072 4.945029 4.343831 5.923233 9.467865 47 H 9.688503 8.460755 8.857906 10.691052 13.300769 48 H 7.839185 7.198947 6.447430 8.003389 11.901998 41 42 43 44 45 41 H 0.000000 42 H 6.128398 0.000000 43 H 10.430947 7.511414 0.000000 44 H 5.504393 4.168696 9.340386 0.000000 45 H 11.600727 9.309145 2.267569 10.392405 0.000000 46 H 8.400468 8.020047 4.773724 7.653307 4.295279 47 H 13.147802 11.269440 4.703293 11.666495 2.461428 48 H 10.446655 10.253073 6.322240 9.328253 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894071 0.0617512 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7546229078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000624 -0.000003169 -0.000001995 2 9 0.000000447 -0.000002450 -0.000000225 3 9 -0.000000320 0.000001316 0.000000538 4 8 -0.000000354 0.000001399 0.000000617 5 7 -0.000000186 -0.000001175 0.000002906 6 7 0.000000242 -0.000000170 -0.000001468 7 7 -0.000000127 0.000000136 0.000003826 8 7 0.000000105 -0.000001007 0.000005340 9 7 -0.000000456 0.000002853 -0.000000929 10 6 0.000000105 -0.000000016 0.000000359 11 6 0.000000083 -0.000000352 -0.000001536 12 6 0.000000197 -0.000001330 0.000001380 13 6 -0.000000213 0.000000376 0.000000249 14 6 -0.000000019 0.000000942 -0.000002809 15 6 0.000000369 -0.000001127 -0.000001648 16 6 0.000000198 -0.000000869 0.000000197 17 6 -0.000000429 0.000001931 0.000000574 18 6 0.000000174 -0.000001067 -0.000001744 19 6 0.000000049 -0.000000600 0.000000083 20 6 -0.000000501 0.000002267 0.000000709 21 6 0.000000208 -0.000002129 0.000003931 22 6 0.000000757 -0.000002842 -0.000001833 23 6 -0.000000116 0.000000955 0.000000436 24 6 0.000000160 -0.000000321 -0.000001561 25 6 -0.000000515 -0.000000026 0.000005232 26 6 0.000000336 -0.000001165 -0.000001921 27 6 -0.000000267 0.000001293 -0.000000948 28 6 0.000000143 -0.000000370 -0.000001669 29 6 -0.000000346 0.000002123 -0.000000788 30 6 -0.000000128 0.000001326 -0.000001253 31 6 -0.000000312 0.000002017 -0.000001132 32 1 0.000000393 -0.000001441 -0.000001961 33 1 0.000000172 -0.000001436 0.000001616 34 1 0.000000412 -0.000002617 0.000000974 35 1 -0.000000215 0.000002022 -0.000002388 36 1 -0.000000084 0.000001478 -0.000002708 37 1 0.000000129 0.000000682 -0.000004028 38 1 -0.000000378 0.000001569 0.000001883 39 1 -0.000000569 0.000002896 0.000000811 40 1 0.000000327 -0.000001599 -0.000000005 41 1 -0.000000724 0.000003488 0.000000926 42 1 0.000000332 -0.000003108 0.000003403 43 1 0.000000844 -0.000003709 -0.000002040 44 1 -0.000000549 0.000001031 0.000006163 45 1 0.000000591 -0.000002380 -0.000002366 46 1 -0.000000313 0.000001945 -0.000000683 47 1 0.000000335 -0.000000964 -0.000002076 48 1 -0.000000612 0.000003395 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001694 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 0.000000078 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.59D-11 DEPred=-3.17D-11 R=-8.18D-01 Trust test=-8.18D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.46060494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72791 0.27209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93965 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 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3.13978 D116 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 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 0.000019 0.000004 NO Predicted change in Energy=-1.968898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551630 2.612938 2 9 0 -3.555112 -0.922851 1.741006 3 9 0 -6.939243 -0.986340 -1.489732 4 8 0 -0.783658 0.305930 -1.222756 5 7 0 -2.202687 2.004547 0.783932 6 7 0 1.568938 -1.037415 0.238781 7 7 0 -1.993822 2.742351 -0.325987 8 7 0 -3.828387 3.466512 0.764748 9 7 0 8.696032 0.781996 -1.730472 10 6 0 -1.506526 -0.179895 -0.117312 11 6 0 -0.867708 -1.538424 0.290339 12 6 0 -1.386814 0.833838 1.046073 13 6 0 -2.976338 -0.397628 -0.489754 14 6 0 -0.783174 -2.491298 -0.904691 15 6 0 0.498408 -1.350257 0.899350 16 6 0 -3.934561 -0.763560 0.453670 17 6 0 -3.420664 -0.238434 -1.802997 18 6 0 2.668662 -0.933041 1.066937 19 6 0 -5.270121 -0.967458 0.153935 20 6 0 -4.752567 -0.434064 -2.157545 21 6 0 -3.305287 2.438789 1.412682 22 6 0 2.415554 -1.174306 2.389864 23 6 0 -5.652250 -0.795296 -1.167898 24 6 0 3.973403 -0.574191 0.479864 25 6 0 -2.992484 3.607965 -0.292912 26 6 0 5.157643 -0.666563 1.223351 27 6 0 4.033544 -0.131512 -0.847820 28 6 0 6.374789 -0.316614 0.660823 29 6 0 5.246280 0.219442 -1.421662 30 6 0 6.420282 0.128595 -0.665934 31 6 0 7.680883 0.490520 -1.255569 32 1 0 -1.519933 -1.970051 1.056748 33 1 0 -0.342323 1.143736 1.130205 34 1 0 -1.717439 0.407320 1.992976 35 1 0 -0.124237 -2.073148 -1.666332 36 1 0 -1.773011 -2.650692 -1.338336 37 1 0 -0.383633 -3.455767 -0.584266 38 1 0 -1.025749 1.241079 -1.342300 39 1 0 -2.695426 0.037693 -2.559345 40 1 0 -5.980281 -1.247201 0.921790 41 1 0 -5.094449 -0.311492 -3.178043 42 1 0 -3.673216 1.985798 2.322838 43 1 0 3.094755 -1.143874 3.228894 44 1 0 -3.114167 4.364744 -1.054454 45 1 0 5.135016 -1.025639 2.246451 46 1 0 3.116535 -0.064340 -1.421117 47 1 0 7.289129 -0.391280 1.238477 48 1 0 5.289871 0.564217 -2.448662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739896 4.679107 0.000000 4 O 4.531792 4.239663 6.295432 0.000000 5 N 4.975163 3.363733 6.045652 2.987598 0.000000 6 N 2.561259 5.340944 8.682137 3.078210 4.876052 7 N 5.885861 4.488184 6.301955 2.864409 1.349036 8 N 7.044475 4.504915 5.881156 4.817657 2.186460 9 N 9.345427 12.847108 15.736797 9.505206 11.251619 10 C 3.802645 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115366 6.351141 2.387083 3.818174 12 C 3.569604 2.875831 6.369680 2.406257 1.450836 13 C 4.989717 2.363710 4.129305 2.416636 2.826880 14 C 3.953385 4.140456 6.364303 2.815253 5.007902 15 C 1.744671 4.161980 7.820409 2.981608 4.308590 16 C 5.224516 1.351514 3.585325 3.725910 3.281901 17 C 6.219246 3.611989 3.610803 2.754417 3.634093 18 C 2.535090 6.260178 9.942396 4.323917 5.695574 19 C 6.535735 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593581 21 C 5.819568 3.386861 5.775912 4.225309 1.341499 22 C 1.715362 6.011081 10.129108 5.047483 5.832005 23 C 7.479777 3.588312 1.340308 4.991883 4.852653 24 C 3.981172 7.641372 11.096622 5.128660 6.699734 25 C 7.008928 4.998166 6.173890 4.080068 2.086701 26 C 4.698798 8.731880 12.401521 6.498326 7.842345 27 C 4.972765 8.057043 11.024738 4.851533 6.790872 28 C 6.074041 10.006859 13.503216 7.428243 8.886846 29 C 6.290235 9.421879 12.245224 6.033838 7.971095 30 C 6.756132 10.315395 13.431256 7.227603 8.942981 31 C 8.189867 11.714293 14.696396 8.466617 10.204744 32 H 2.789600 2.388888 6.068045 3.304290 4.042030 33 H 3.266851 3.868574 7.410846 2.536360 2.078907 34 H 3.216425 2.282517 6.429524 3.350099 2.061162 35 H 4.400109 4.970316 6.903379 2.508308 5.191468 36 H 4.818939 3.955207 5.429820 3.119903 5.134189 37 H 3.892199 4.677695 7.063566 3.836412 5.915738 38 H 5.159635 4.537295 6.320802 0.973346 2.547338 39 H 6.418619 4.489401 4.494742 2.348036 3.910090 40 H 6.953094 2.580264 2.608275 5.832340 4.986290 41 H 8.325533 5.190410 2.590189 4.773602 5.424349 42 H 5.676762 2.968621 5.834058 4.872653 2.128624 43 H 2.451552 6.817873 11.089245 6.079573 6.629728 44 H 7.964941 5.997307 6.592024 4.683329 3.127457 45 H 4.424564 8.705421 12.639159 6.988503 8.072353 46 H 4.904322 7.432828 10.098191 3.922748 6.118551 47 H 6.775133 10.868885 14.499786 8.468392 9.800060 48 H 7.116336 9.899414 12.364263 6.201396 8.286293 6 7 8 9 10 6 N 0.000000 7 N 5.224831 0.000000 8 N 7.049334 2.253827 0.000000 9 N 7.614702 10.958492 13.049667 0.000000 10 C 3.212572 2.969937 4.411955 10.373992 0.000000 11 C 2.488154 4.469120 5.834387 10.046548 1.555593 12 C 3.590234 2.427638 3.601581 10.458283 1.547724 13 C 4.647539 3.294181 4.151065 11.797250 1.531818 14 C 2.992279 5.402930 6.896074 10.062390 2.546721 15 C 1.296247 4.945918 6.476151 8.869245 2.534385 16 C 5.514497 4.082370 4.242823 12.910891 2.561648 17 C 5.450079 3.619740 4.526166 12.159805 2.551252 18 C 1.380626 6.098156 7.852326 6.862655 4.404755 19 C 6.839943 4.972639 4.702316 14.200880 3.854669 20 C 6.787329 4.588561 4.960684 13.510218 3.842387 21 C 6.100828 2.198877 1.322750 12.516231 3.526177 22 C 2.315740 6.492969 7.947640 7.762003 4.759989 23 C 7.360905 5.158280 5.022410 14.445675 4.320819 24 C 2.460518 6.874345 8.790697 5.387769 5.526455 25 C 6.532138 1.322009 1.355502 12.110908 4.072688 26 C 3.739747 8.072459 9.901583 4.831521 6.815083 27 C 2.841768 6.697802 8.795232 4.832428 5.588234 28 C 4.877896 8.964636 10.882446 3.509046 7.920815 29 C 4.226063 7.744976 9.882987 3.508934 6.889208 30 C 5.070861 8.817280 10.873074 2.595999 7.951757 31 C 6.474839 9.976713 12.058255 1.158023 9.281895 32 H 3.328664 4.933889 5.913580 10.941128 2.140854 33 H 3.033970 2.720940 4.204936 9.487159 2.159552 34 H 3.995589 3.302476 3.914498 11.065479 2.200595 35 H 2.751189 5.336751 7.093568 9.271089 2.809732 36 H 4.032193 5.491678 6.787320 11.024426 2.768890 37 H 3.215333 6.409064 7.848829 10.085273 3.494321 38 H 3.797862 2.055207 4.152948 9.740352 1.936727 39 H 5.212501 3.577053 4.908155 11.445799 2.724766 40 H 7.582956 5.776273 5.184052 15.051455 4.715226 41 H 7.523455 5.203275 5.605518 13.909296 4.717900 42 H 6.400257 3.226300 2.155049 13.071984 3.916517 43 H 3.358605 7.323492 8.675112 7.725192 5.770453 44 H 7.265484 2.101903 2.150913 12.360173 4.910854 45 H 4.092406 8.463777 10.134962 5.635982 7.100193 46 H 2.469250 5.932333 8.091777 5.651793 4.804785 47 H 5.842728 9.921712 11.777357 3.488640 8.902045 48 H 4.861370 7.893175 10.094154 3.487858 7.223566 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521167 2.530189 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888921 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842065 4.493780 17 C 3.548185 3.661081 1.395485 3.583114 4.888553 18 C 3.670900 4.423707 5.880134 4.269737 2.216339 19 C 4.441379 4.372716 2.449588 4.855458 5.829074 20 C 4.722698 4.816537 2.436769 4.643053 6.144652 21 C 4.797882 2.528004 3.431141 6.003084 5.393373 22 C 3.914128 4.505155 6.161812 4.777072 2.434757 23 C 5.056732 5.074415 2.789001 5.162713 6.512456 24 C 4.939840 5.570913 7.019275 5.311997 3.585225 25 C 5.598230 3.473735 4.010459 6.515852 6.179950 26 C 6.159180 6.716588 8.316771 6.568981 4.720263 27 C 5.224661 5.822287 7.024064 5.364009 4.127364 28 C 7.354171 7.855854 9.421993 7.643069 5.971362 29 C 6.588011 7.103882 8.298233 6.630964 5.513016 30 C 7.537121 8.023658 9.412991 7.668808 6.301246 31 C 8.921034 9.361547 10.721550 8.980791 7.721405 32 H 1.095026 2.807068 2.642971 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189107 2.641993 34 H 2.721569 1.089888 2.897708 4.203726 3.032338 35 H 2.160379 4.171548 3.510866 1.090479 2.737331 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722551 38 H 3.227402 2.449600 2.686446 3.765764 3.750076 39 H 3.734353 3.917314 2.133453 3.576364 4.908110 40 H 5.159646 5.044413 3.426063 5.647454 6.479547 41 H 5.603604 5.735982 3.423553 5.339173 6.998872 42 H 4.941869 2.860904 3.751937 6.230062 5.527932 43 H 4.948928 5.362883 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797716 7.243015 7.037705 45 H 6.334194 6.887150 8.583430 6.863150 4.839235 46 H 4.579978 5.212860 6.172651 4.622180 3.727297 47 H 8.291495 8.764128 10.409929 8.611929 6.866480 48 H 7.059674 7.540822 8.549425 6.971505 6.150814 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633805 6.767488 0.000000 19 C 1.383884 2.789543 7.991184 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401577 4.185860 6.868540 4.128866 4.805665 22 C 6.651430 7.246888 1.368360 8.006982 8.521082 23 C 2.362403 2.386089 8.616904 1.386689 1.385395 24 C 7.910274 7.745735 1.475051 9.257625 9.116913 25 C 4.533776 4.154333 7.383664 5.130477 4.786725 26 C 9.125239 9.106559 2.508087 10.486774 10.473622 27 C 8.098399 7.515918 2.484280 9.394706 8.888345 28 C 10.321112 10.100862 3.778926 11.674093 11.479331 29 C 9.421837 8.687404 3.763702 10.699810 10.047166 30 C 10.453336 9.913215 4.266681 11.770260 11.286011 31 C 11.807318 11.138914 5.704640 13.108810 12.500364 32 H 2.765818 3.845701 4.315069 3.985495 4.810494 33 H 4.123063 4.471046 3.658283 5.449168 5.722674 34 H 2.942117 4.210390 4.678889 4.230087 5.210254 35 H 4.552801 3.775087 4.070735 5.569205 4.934504 36 H 3.383024 2.957982 5.335178 4.158116 3.802933 37 H 4.575411 4.589128 4.290353 5.533027 5.540170 38 H 3.962988 2.852511 4.917305 5.013088 4.166521 39 H 3.354955 1.083641 6.547188 3.873148 2.148448 40 H 2.153605 3.872172 8.655864 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334825 4.693986 7.093400 3.996994 5.205243 43 H 7.566888 8.281934 2.213609 8.913901 9.544528 44 H 5.408049 4.673704 8.124527 5.877136 5.189385 45 H 9.248783 9.498283 2.735458 10.613617 10.840177 46 H 7.329509 6.550658 2.673134 8.580933 7.912129 47 H 11.257253 11.134343 4.655282 12.619151 12.511484 48 H 9.760977 8.771235 4.633784 10.983304 10.096132 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756778 8.825575 0.000000 24 C 7.932686 2.536756 9.768173 0.000000 25 C 2.091380 7.701577 5.218109 8.161568 0.000000 26 C 9.016664 3.022847 11.071966 1.401331 9.327122 27 C 8.097824 3.766684 9.713788 1.400830 7.978514 28 C 10.092640 4.404629 12.174687 2.421930 10.200869 29 C 9.278378 4.948057 10.948609 2.421956 8.979611 30 C 10.210011 5.203200 12.118233 2.791770 10.042177 31 C 11.472194 6.616987 13.395277 4.229746 11.160911 32 H 4.769910 4.230658 4.837886 5.697189 5.924884 33 H 3.245937 3.816536 6.102167 4.690384 3.888578 34 H 2.642890 4.443050 5.188463 5.969803 4.134628 35 H 6.321153 4.869412 5.695636 4.862476 6.510620 36 H 5.984880 5.798557 4.303492 6.374871 6.461487 37 H 6.875293 4.678243 5.931026 5.331005 7.535735 38 H 3.771038 5.621895 5.057840 5.622011 3.251371 39 H 4.681259 7.217044 3.372359 7.354214 4.239316 40 H 4.580730 8.523532 2.163012 9.986194 5.828813 41 H 5.642686 9.388619 2.141469 9.781371 5.301357 42 H 1.081183 6.860312 4.882243 8.271691 3.152296 43 H 7.556099 1.079913 9.796090 2.941722 8.487495 44 H 3.135697 8.551153 5.751587 8.773874 1.080495 45 H 9.161667 2.727296 11.317064 2.161939 9.694066 46 H 7.452239 4.030754 8.802841 2.146602 7.216563 47 H 10.967282 5.068585 13.169403 3.406317 11.137804 48 H 9.607327 5.890288 11.100389 3.406659 9.083451 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790869 1.386792 2.428503 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455587 2.455272 1.437976 32 H 6.805649 6.152131 8.075719 7.531138 8.391600 33 H 5.790983 4.968607 6.890031 6.212796 7.070322 34 H 7.000878 6.436946 8.233035 7.758121 8.565628 35 H 6.182798 4.661229 7.123089 5.844509 6.977047 36 H 7.650684 6.348461 8.708111 7.583868 8.677938 37 H 6.461646 5.534581 7.555183 6.775272 7.690746 38 H 6.961034 5.265450 7.823482 6.355186 7.558999 39 H 8.745024 6.945285 9.631396 8.024839 9.310714 40 H 11.157124 10.230004 12.392814 11.561941 12.577267 41 H 11.162603 9.422452 12.094640 10.502259 11.793786 42 H 9.285901 8.598269 10.441542 9.833550 10.689278 43 H 2.916425 4.304160 4.247113 5.302392 5.277119 44 H 9.946119 8.446822 10.719028 9.338921 10.440384 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800828 0.000000 33 H 8.395859 3.329839 0.000000 34 H 9.944266 2.562698 1.782589 0.000000 35 H 8.225632 3.061660 4.268082 4.699101 0.000000 36 H 9.962439 2.502748 4.747446 4.522407 1.777525 37 H 9.003347 2.488265 4.908823 4.831632 1.774765 38 H 8.739354 4.038688 2.567066 3.506802 3.449901 39 H 10.467696 4.299877 4.513668 4.670836 3.444435 40 H 13.942309 4.520556 6.127527 4.696456 6.455526 41 H 12.944043 5.784586 6.577339 6.217743 5.485591 42 H 11.998185 4.678499 3.636797 2.534850 6.706994 43 H 6.619231 5.166830 4.631540 5.204893 5.932006 44 H 11.470971 6.865012 4.778153 5.186414 7.124643 45 H 4.587409 6.826101 5.996119 7.005267 6.638289 46 H 4.600929 5.591814 4.464571 5.936818 3.820739 47 H 2.674192 8.951264 7.785054 9.073329 8.137849 48 H 2.673171 8.067456 6.698190 8.297901 6.072915 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962865 4.800760 0.000000 39 H 3.093400 4.631370 2.391057 0.000000 40 H 4.977859 6.202294 5.988742 4.955757 0.000000 41 H 4.459633 6.229441 4.725965 2.502005 4.297544 42 H 6.205805 6.991656 4.582241 5.346672 4.211622 43 H 6.842897 5.655460 6.600179 8.272001 9.364277 44 H 7.148121 8.296825 3.768505 4.600371 6.604096 45 H 7.950618 6.661379 7.481455 9.248901 11.196144 46 H 5.532064 4.945026 4.343829 5.923248 9.467864 47 H 9.688513 8.460777 8.857889 10.691062 13.300757 48 H 7.839181 7.198951 6.447421 8.003402 11.901996 41 42 43 44 45 41 H 0.000000 42 H 6.128388 0.000000 43 H 10.430952 7.511406 0.000000 44 H 5.504393 4.168696 9.340378 0.000000 45 H 11.600737 9.309111 2.267562 10.392364 0.000000 46 H 8.400484 8.020037 4.773727 7.653292 4.295278 47 H 13.147814 11.269399 4.703290 11.666442 2.461428 48 H 10.446672 10.253051 6.322242 9.328220 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7547376636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2823 2482. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000815 -0.000003209 -0.000001941 2 9 0.000000440 -0.000002381 -0.000000174 3 9 -0.000000227 0.000001239 0.000000497 4 8 -0.000000319 0.000001398 0.000000713 5 7 0.000000180 -0.000001196 0.000003200 6 7 0.000000129 -0.000000301 -0.000001641 7 7 -0.000000438 0.000000148 0.000003883 8 7 -0.000000339 -0.000001581 0.000004955 9 7 -0.000000411 0.000002699 -0.000001003 10 6 -0.000000081 0.000000030 0.000000173 11 6 0.000000223 -0.000000527 -0.000001606 12 6 0.000000147 -0.000001424 0.000001490 13 6 -0.000000005 0.000000361 0.000000332 14 6 -0.000000028 0.000001076 -0.000002741 15 6 0.000000218 -0.000000976 -0.000001604 16 6 0.000000146 -0.000000885 0.000000027 17 6 -0.000000380 0.000001921 0.000000640 18 6 0.000000386 -0.000001231 -0.000001578 19 6 0.000000179 -0.000000607 0.000000230 20 6 -0.000000443 0.000002238 0.000000665 21 6 0.000000196 -0.000001789 0.000003901 22 6 0.000000534 -0.000002621 -0.000001899 23 6 -0.000000298 0.000001001 0.000000441 24 6 0.000000154 -0.000000286 -0.000001498 25 6 -0.000000160 0.000000457 0.000005399 26 6 0.000000363 -0.000001185 -0.000001889 27 6 -0.000000155 0.000001415 -0.000001004 28 6 0.000000246 -0.000000354 -0.000001918 29 6 -0.000000273 0.000002171 -0.000000824 30 6 -0.000000128 0.000001247 -0.000001228 31 6 -0.000000543 0.000002112 -0.000000939 32 1 0.000000418 -0.000001418 -0.000001972 33 1 0.000000168 -0.000001415 0.000001567 34 1 0.000000447 -0.000002580 0.000001026 35 1 -0.000000237 0.000002000 -0.000002408 36 1 -0.000000128 0.000001482 -0.000002725 37 1 0.000000125 0.000000660 -0.000004025 38 1 -0.000000425 0.000001529 0.000001851 39 1 -0.000000615 0.000002893 0.000000750 40 1 0.000000288 -0.000001601 -0.000000047 41 1 -0.000000717 0.000003456 0.000000902 42 1 0.000000417 -0.000003167 0.000003380 43 1 0.000000820 -0.000003726 -0.000002003 44 1 -0.000000587 0.000001004 0.000006155 45 1 0.000000595 -0.000002422 -0.000002351 46 1 -0.000000360 0.000001996 -0.000000684 47 1 0.000000291 -0.000001041 -0.000002083 48 1 -0.000000627 0.000003392 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001693 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 0.000000093 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= -1.46D-11 DEPred=-1.97D-11 R= 7.39D-01 Trust test= 7.39D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.02514619D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00953 0.99047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 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1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89563 A36 1.98876 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2.07684 -0.00000 -0.00000 0.00000 0.00000 2.07684 A74 2.10071 0.00000 -0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 -0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 -0.00000 0.00000 0.00000 2.10260 A77 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08729 -0.00000 -0.00000 0.00000 0.00000 2.08729 A79 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 -0.00000 -0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 0.00000 -0.00000 0.00000 -0.00000 -0.00616 D4 3.12655 0.00000 -0.00000 -0.00001 -0.00001 3.12655 D5 -2.89925 -0.00000 -0.00001 0.00001 0.00000 -2.89925 D6 -0.82039 0.00000 -0.00001 0.00001 0.00000 -0.82038 D7 1.30180 0.00000 -0.00001 0.00001 0.00000 1.30180 D8 3.02892 -0.00000 -0.00001 0.00002 0.00001 3.02894 D9 0.01409 0.00000 0.00000 -0.00000 -0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 0.00000 0.00000 -1.02003 D11 1.05717 -0.00000 -0.00000 0.00001 0.00001 1.05718 D12 3.12664 0.00000 -0.00000 0.00001 0.00001 3.12665 D13 1.96618 -0.00000 -0.00001 0.00003 0.00002 1.96620 D14 -2.23980 -0.00000 -0.00001 0.00004 0.00002 -2.23977 D15 -0.17033 -0.00000 -0.00001 0.00004 0.00002 -0.17030 D16 -0.01992 0.00000 -0.00000 0.00000 0.00000 -0.01991 D17 3.12876 -0.00000 -0.00000 0.00000 -0.00000 3.12876 D18 -3.01902 0.00000 0.00001 -0.00002 -0.00001 -3.01903 D19 0.12965 0.00000 0.00001 -0.00003 -0.00002 0.12964 D20 -0.00438 0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 0.00000 0.00000 -0.00001 -0.00000 3.14006 D22 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D23 -3.13485 -0.00000 -0.00000 0.00001 0.00001 -3.13485 D24 -0.00410 -0.00000 -0.00000 0.00000 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-0.00001 -2.94473 D43 1.25803 0.00000 0.00001 -0.00001 -0.00001 1.25802 D44 -0.85317 0.00000 0.00001 -0.00001 -0.00001 -0.85318 D45 -0.83201 -0.00000 0.00001 -0.00001 -0.00000 -0.83202 D46 -2.91244 -0.00000 0.00001 -0.00001 -0.00001 -2.91245 D47 1.25954 -0.00000 0.00001 -0.00001 -0.00001 1.25954 D48 -3.04227 -0.00000 0.00001 -0.00001 -0.00000 -3.04227 D49 0.10069 0.00000 0.00001 -0.00001 -0.00000 0.10069 D50 1.18266 0.00000 0.00001 -0.00001 -0.00000 1.18265 D51 -1.95757 0.00000 0.00001 -0.00001 -0.00000 -1.95757 D52 -0.93614 -0.00000 0.00001 -0.00001 -0.00000 -0.93615 D53 2.20682 0.00000 0.00001 -0.00001 -0.00000 2.20681 D54 1.10635 0.00000 -0.00000 0.00001 0.00000 1.10635 D55 -0.99474 0.00000 -0.00000 0.00001 0.00000 -0.99474 D56 -3.08719 0.00000 -0.00000 0.00001 0.00000 -3.08719 D57 -1.06254 -0.00000 -0.00000 0.00001 0.00000 -1.06254 D58 3.11955 -0.00000 -0.00000 0.00001 0.00000 3.11956 D59 1.02710 -0.00000 -0.00000 0.00001 0.00000 1.02711 D60 -3.12855 -0.00000 -0.00000 0.00001 0.00000 -3.12855 D61 1.05354 -0.00000 -0.00000 0.00001 0.00000 1.05355 D62 -1.03891 -0.00000 -0.00000 0.00001 0.00000 -1.03890 D63 1.86193 0.00000 -0.00001 0.00001 0.00001 1.86194 D64 -1.28271 0.00000 -0.00001 0.00002 0.00001 -1.28270 D65 -2.25689 0.00000 -0.00001 0.00001 0.00001 -2.25688 D66 0.88165 -0.00000 -0.00001 0.00002 0.00001 0.88166 D67 -0.17296 0.00000 -0.00000 0.00001 0.00001 -0.17296 D68 2.96558 -0.00000 -0.00001 0.00002 0.00001 2.96559 D69 0.00768 0.00000 0.00000 -0.00000 -0.00000 0.00768 D70 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D71 -3.13522 0.00000 -0.00000 0.00000 -0.00000 -3.13522 D72 -0.00236 0.00000 -0.00000 0.00000 0.00000 -0.00236 D73 3.14035 -0.00000 -0.00000 0.00000 0.00000 3.14035 D74 0.00758 -0.00000 -0.00000 0.00000 0.00000 0.00758 D75 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 0.00000 0.00000 -0.00000 -0.00000 -3.13272 D77 3.13599 0.00000 0.00000 -0.00000 0.00000 3.13599 D78 -0.00395 -0.00000 -0.00000 0.00000 0.00000 -0.00395 D79 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 -0.00000 -0.00000 0.00000 0.00000 3.13405 D84 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D86 -3.12657 -0.00000 0.00000 0.00000 0.00001 -3.12656 D87 3.13887 0.00000 0.00000 -0.00001 -0.00000 3.13887 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95680 0.00000 0.00002 0.00002 0.00004 -2.95676 D90 0.18487 0.00000 0.00002 0.00003 0.00004 0.18491 D91 0.19302 0.00000 0.00002 0.00003 0.00005 0.19307 D92 -2.94849 0.00000 0.00002 0.00003 0.00005 -2.94844 D93 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D94 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 -0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 0.00000 3.13854 D97 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 0.00001 0.00000 -3.13342 D102 0.02122 -0.00000 0.00000 0.00001 0.00001 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 0.00000 0.00000 -3.12045 D105 3.13512 0.00000 0.00000 -0.00001 -0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D108 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12428 -0.00000 -0.00000 -0.00000 -0.00000 3.12428 D112 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.732211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551653 2.612935 2 9 0 -3.555104 -0.922845 1.741015 3 9 0 -6.939259 -0.986327 -1.489699 4 8 0 -0.783663 0.305898 -1.222776 5 7 0 -2.202664 2.004545 0.783901 6 7 0 1.568933 -1.037429 0.238781 7 7 0 -1.993800 2.742333 -0.326027 8 7 0 -3.828334 3.466542 0.764726 9 7 0 8.696014 0.782061 -1.730446 10 6 0 -1.506526 -0.179913 -0.117322 11 6 0 -0.867713 -1.538442 0.290337 12 6 0 -1.386802 0.833831 1.046052 13 6 0 -2.976342 -0.397639 -0.489752 14 6 0 -0.783180 -2.491322 -0.904687 15 6 0 0.498403 -1.350276 0.899348 16 6 0 -3.934561 -0.763559 0.453681 17 6 0 -3.420677 -0.238450 -1.802993 18 6 0 2.668655 -0.933053 1.066938 19 6 0 -5.270124 -0.967449 0.153957 20 6 0 -4.752584 -0.434071 -2.157530 21 6 0 -3.305245 2.438816 1.412664 22 6 0 2.415548 -1.174321 2.389864 23 6 0 -5.652262 -0.795291 -1.167875 24 6 0 3.973394 -0.574191 0.479868 25 6 0 -2.992443 3.607969 -0.292946 26 6 0 5.157640 -0.666606 1.223341 27 6 0 4.033528 -0.131455 -0.847797 28 6 0 6.374784 -0.316641 0.660819 29 6 0 5.246262 0.219515 -1.421633 30 6 0 6.420269 0.128627 -0.665918 31 6 0 7.680868 0.490570 -1.255547 32 1 0 -1.519940 -1.970062 1.056748 33 1 0 -0.342308 1.143719 1.130180 34 1 0 -1.717429 0.407324 1.992959 35 1 0 -0.124239 -2.073180 -1.666328 36 1 0 -1.773017 -2.650714 -1.338335 37 1 0 -0.383646 -3.455793 -0.584256 38 1 0 -1.025746 1.241048 -1.342325 39 1 0 -2.695441 0.037668 -2.559347 40 1 0 -5.980281 -1.247182 0.921819 41 1 0 -5.094472 -0.311503 -3.178027 42 1 0 -3.673171 1.985842 2.322830 43 1 0 3.094748 -1.143882 3.228894 44 1 0 -3.114121 4.364742 -1.054495 45 1 0 5.135018 -1.025731 2.246425 46 1 0 3.116515 -0.064250 -1.421083 47 1 0 7.289129 -0.391340 1.238462 48 1 0 5.289847 0.564336 -2.448617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444216 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531803 4.239665 6.295432 0.000000 5 N 4.975171 3.363744 6.045651 2.987595 0.000000 6 N 2.561259 5.340935 8.682141 3.078211 4.876034 7 N 5.885870 4.488192 6.301953 2.864404 1.349036 8 N 7.044480 4.504944 5.881184 4.817661 2.186460 9 N 9.345425 12.847087 15.736802 9.505195 11.251560 10 C 3.802649 2.863920 5.661123 1.407328 2.463466 11 C 2.834567 3.115365 6.351144 2.387083 3.818174 12 C 3.569611 2.875834 6.369677 2.406257 1.450836 13 C 4.989717 2.363711 4.129305 2.416636 2.826881 14 C 3.953381 4.140462 6.364319 2.815248 5.007902 15 C 1.744671 4.161973 7.820410 2.981613 4.308586 16 C 5.224509 1.351514 3.585325 3.725910 3.281906 17 C 6.219248 3.611989 3.610803 2.754416 3.634089 18 C 2.535090 6.260165 9.942396 4.323920 5.695555 19 C 6.535728 2.337100 2.342641 4.862627 4.317278 20 C 7.373150 4.107495 2.352134 4.144111 4.593578 21 C 5.819573 3.386888 5.775931 4.225312 1.341498 22 C 1.715363 6.011067 10.129104 5.047491 5.831997 23 C 7.479772 3.588312 1.340308 4.991883 4.852652 24 C 3.981171 7.641357 11.096623 5.128659 6.699703 25 C 7.008936 4.998186 6.173907 4.080069 2.086701 26 C 4.698799 8.731870 12.401522 6.498333 7.842336 27 C 4.972763 8.057021 11.024741 4.851517 6.790805 28 C 6.074041 10.006846 13.503219 7.428246 8.886825 29 C 6.290233 9.421856 12.245228 6.033821 7.971023 30 C 6.756130 10.315376 13.431259 7.227596 8.942932 31 C 8.189866 11.714273 14.696400 8.466608 10.204689 32 H 2.789598 2.388886 6.068043 3.304290 4.042036 33 H 3.266859 3.868574 7.410845 2.536364 2.078907 34 H 3.216432 2.282515 6.429516 3.350099 2.061162 35 H 4.400103 4.970321 6.903401 2.508304 5.191466 36 H 4.818936 3.955219 5.429839 3.119892 5.134190 37 H 3.892193 4.677698 7.063579 3.836409 5.915739 38 H 5.159645 4.537298 6.320803 0.973346 2.547333 39 H 6.418624 4.489401 4.494742 2.348034 3.910082 40 H 6.953083 2.580263 2.608275 5.832340 4.986294 41 H 8.325535 5.190411 2.590189 4.773601 5.424343 42 H 5.676764 2.968655 5.834080 4.872658 2.128624 43 H 2.451553 6.817857 11.089240 6.079581 6.629718 44 H 7.964949 5.997327 6.592043 4.683329 3.127457 45 H 4.424565 8.705415 12.639159 6.988517 8.072368 46 H 4.904319 7.432802 10.098194 3.922718 6.118459 47 H 6.775133 10.868875 14.499789 8.468400 9.800052 48 H 7.116333 9.899388 12.364268 6.201371 8.286200 6 7 8 9 10 6 N 0.000000 7 N 5.224813 0.000000 8 N 7.049317 2.253827 0.000000 9 N 7.614702 10.958430 13.049583 0.000000 10 C 3.212567 2.969935 4.411965 10.373976 0.000000 11 C 2.488154 4.469118 5.834397 10.046550 1.555593 12 C 3.590218 2.427639 3.601582 10.458241 1.547724 13 C 4.647538 3.294180 4.151085 11.797242 1.531819 14 C 2.992283 5.402925 6.896090 10.062408 2.546721 15 C 1.296247 4.945914 6.476149 8.869245 2.534385 16 C 5.514493 4.082374 4.242851 12.910879 2.561648 17 C 5.450084 3.619734 4.526183 12.159807 2.551252 18 C 1.380626 6.098139 7.852301 6.862655 4.404751 19 C 6.839941 4.972642 4.702348 14.200873 3.854670 20 C 6.787335 4.588555 4.960706 13.510224 3.842387 21 C 6.100811 2.198877 1.322750 12.516157 3.526186 22 C 2.315741 6.492965 7.947625 7.762000 4.759989 23 C 7.360908 5.158279 5.022438 14.445676 4.320819 24 C 2.460518 6.874315 8.790656 5.387769 5.526447 25 C 6.532121 1.322009 1.355502 12.110829 4.072694 26 C 3.739744 8.072453 9.901564 4.831521 6.815082 27 C 2.841773 6.697730 8.795151 4.832428 5.588214 28 C 4.877895 8.964618 10.882411 3.509046 7.920810 29 C 4.226066 7.744899 9.882896 3.508933 6.889188 30 C 5.070861 8.817230 10.873007 2.595999 7.951744 31 C 6.474840 9.976655 12.058177 1.158023 9.281881 32 H 3.328664 4.933891 5.913597 10.941131 2.140854 33 H 3.033948 2.720943 4.204931 9.487109 2.159552 34 H 3.995576 3.302476 3.914498 11.065441 2.200594 35 H 2.751190 5.336744 7.093579 9.271104 2.809733 36 H 4.032196 5.491672 6.787342 11.024442 2.768889 37 H 3.215343 6.409059 7.848844 10.085305 3.494321 38 H 3.797856 2.055200 4.152949 9.740325 1.936727 39 H 5.212508 3.577042 4.908165 11.445805 2.724765 40 H 7.582952 5.776278 5.184086 15.051444 4.715227 41 H 7.523463 5.203267 5.605536 13.909309 4.717901 42 H 6.400241 3.226300 2.155049 13.071912 3.916528 43 H 3.358605 7.323487 8.675091 7.725186 5.770453 44 H 7.265467 2.101903 2.150913 12.360089 4.910860 45 H 4.092400 8.463797 10.134970 5.635983 7.100198 46 H 2.469258 5.932232 8.091673 5.651793 4.804756 47 H 5.842725 9.921708 11.777336 3.488640 8.902044 48 H 4.861375 7.893071 10.094038 3.487857 7.223540 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521168 2.530188 0.000000 14 C 1.530755 3.902100 3.060333 0.000000 15 C 1.507506 2.888917 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842074 4.493776 17 C 3.548188 3.661078 1.395485 3.583124 4.888557 18 C 3.670899 4.423691 5.880131 4.269740 2.216338 19 C 4.441381 4.372715 2.449588 4.855469 5.829071 20 C 4.722702 4.816534 2.436769 4.643066 6.144656 21 C 4.797891 2.528004 3.431158 6.003098 5.393370 22 C 3.914128 4.505149 6.161810 4.777073 2.434757 23 C 5.056735 5.074412 2.789001 5.162727 6.512457 24 C 4.939840 5.570888 7.019271 5.312004 3.585224 25 C 5.598235 3.473736 4.010472 6.515859 6.179948 26 C 6.159177 6.716581 8.316771 6.568975 4.720261 27 C 5.224665 5.822235 7.024054 5.364037 4.127366 28 C 7.354169 7.855838 9.421991 7.643069 5.971360 29 C 6.588015 7.103829 8.298222 6.630992 5.513017 30 C 7.537123 8.023622 9.412985 7.668822 6.301247 31 C 8.921036 9.361508 10.721543 8.980807 7.721405 32 H 1.095026 2.807072 2.642969 2.159110 2.117219 33 H 2.859261 1.092738 3.455156 4.189102 2.641985 34 H 2.721570 1.089888 2.897703 4.203728 3.032335 35 H 2.160379 4.171544 3.510877 1.090479 2.737329 36 H 2.170091 4.239872 2.691547 1.092352 3.443503 37 H 2.162283 4.697350 4.010400 1.092020 2.722553 38 H 3.227402 2.449598 2.686448 3.765761 3.750078 39 H 3.734356 3.917309 2.133453 3.576371 4.908116 40 H 5.159647 5.044412 3.426063 5.647465 6.479543 41 H 5.603608 5.735978 3.423553 5.339187 6.998877 42 H 4.941883 2.860905 3.751956 6.230082 5.527930 43 H 4.948928 5.362876 7.158446 5.825841 3.494337 44 H 6.457748 4.456822 4.797728 7.243021 7.037703 45 H 6.334187 6.887162 8.583433 6.863129 4.839230 46 H 4.579986 5.212789 6.172635 4.622225 3.727301 47 H 8.291492 8.764122 10.409930 8.611921 6.866477 48 H 7.059680 7.540755 8.549411 6.971544 6.150817 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633798 6.767491 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106846 2.428026 0.000000 21 C 3.401601 4.185873 6.868515 4.128890 4.805680 22 C 6.651422 7.246891 1.368360 8.006974 8.521084 23 C 2.362403 2.386089 8.616904 1.386689 1.385395 24 C 7.910266 7.745738 1.475051 9.257619 9.116918 25 C 4.533794 4.154342 7.383643 5.130497 4.786738 26 C 9.125234 9.106565 2.508087 10.486770 10.473628 27 C 8.098385 7.515918 2.484279 9.394698 8.888349 28 C 10.321106 10.100868 3.778926 11.674088 11.479337 29 C 9.421823 8.687404 3.763702 10.699801 10.047170 30 C 10.453325 9.913218 4.266680 11.770254 11.286017 31 C 11.807307 11.138917 5.704640 13.108803 12.500370 32 H 2.765816 3.845700 4.315069 3.985493 4.810493 33 H 4.123062 4.471046 3.658262 5.449167 5.722673 34 H 2.942111 4.210384 4.678874 4.230079 5.210246 35 H 4.552813 3.775105 4.070736 5.569220 4.934524 36 H 3.383038 2.957990 5.335180 4.158133 3.802946 37 H 4.575417 4.589136 4.290361 5.533036 5.540181 38 H 3.962990 2.852511 4.917302 5.013089 4.166521 39 H 3.354954 1.083641 6.547195 3.873148 2.148449 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869734 3.400475 1.083201 42 H 3.334853 4.694001 7.093376 3.997023 5.205261 43 H 7.566878 8.281936 2.213608 8.913891 9.544528 44 H 5.408067 4.673714 8.124507 5.877156 5.189399 45 H 9.248780 9.498290 2.735457 10.613614 10.840182 46 H 7.329491 6.550654 2.673134 8.580923 7.912132 47 H 11.257248 11.134350 4.655282 12.619148 12.511492 48 H 9.760960 8.771232 4.633783 10.983294 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836457 0.000000 23 C 4.756797 8.825572 0.000000 24 C 7.932648 2.536755 9.768173 0.000000 25 C 2.091380 7.701566 5.218126 8.161531 0.000000 26 C 9.016646 3.022849 11.071967 1.401331 9.327109 27 C 8.097751 3.766680 9.713787 1.400830 7.978435 28 C 10.092609 4.404629 12.174689 2.421930 10.200841 29 C 9.278297 4.948053 10.948610 2.421955 8.979522 30 C 10.209951 5.203198 12.118234 2.791769 10.042115 31 C 11.472127 6.616984 13.395278 4.229745 11.160840 32 H 4.769926 4.230657 4.837884 5.697189 5.924894 33 H 3.245931 3.816527 6.102166 4.690352 3.888577 34 H 2.642889 4.443043 5.188455 5.969781 4.134628 35 H 6.321163 4.869410 5.695656 4.862481 6.510624 36 H 5.984900 5.798558 4.303509 6.374877 6.461497 37 H 6.875307 4.678246 5.931037 5.331021 7.535742 38 H 3.771038 5.621899 5.057841 5.622000 3.251370 39 H 4.681265 7.217050 3.372359 7.354221 4.239320 40 H 4.580756 8.523521 2.163012 9.986185 5.828835 41 H 5.642697 9.388624 2.141469 9.781380 5.301366 42 H 1.081183 6.860293 4.882266 8.271653 3.152296 43 H 7.556079 1.079913 9.796085 2.941719 8.487481 44 H 3.135697 8.551144 5.751605 8.773837 1.080495 45 H 9.161674 2.727301 11.317065 2.161939 9.694080 46 H 7.452145 4.030748 8.802839 2.146602 7.216457 47 H 10.967264 5.068587 13.169405 3.406317 11.137791 48 H 9.607225 5.890282 11.100389 3.406658 9.083333 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790869 1.386792 2.428503 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455587 2.455272 1.437976 32 H 6.805646 6.152136 8.075718 7.531142 8.391602 33 H 5.790974 4.968541 6.890012 6.212730 7.070278 34 H 7.000872 6.436900 8.233021 7.758074 8.565596 35 H 6.182789 4.661257 7.123085 5.844536 6.977059 36 H 7.650678 6.348485 8.708109 7.583893 8.677950 37 H 6.461641 5.534627 7.555187 6.775319 7.690773 38 H 6.961038 5.265414 7.823479 6.355148 7.558978 39 H 8.745033 6.945289 9.631406 8.024843 9.310721 40 H 11.157117 10.229993 12.392806 11.561930 12.577257 41 H 11.162613 9.422461 12.094651 10.502270 11.793798 42 H 9.285881 8.598200 10.441509 9.833474 10.689219 43 H 2.916429 4.304152 4.247114 5.302383 5.277114 44 H 9.946106 8.446739 10.719000 9.338828 10.440319 45 H 1.084519 3.404000 2.134004 3.875262 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875045 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395811 3.329841 0.000000 34 H 9.944230 2.562705 1.782589 0.000000 35 H 8.225646 3.061660 4.268073 4.699100 0.000000 36 H 9.962453 2.502750 4.747443 4.522411 1.777525 37 H 9.003377 2.488263 4.908819 4.831634 1.774765 38 H 8.739329 4.038689 2.567069 3.506800 3.449899 39 H 10.467703 4.299875 4.513667 4.670829 3.444451 40 H 13.942299 4.520554 6.127525 4.696449 6.455541 41 H 12.944055 5.784584 6.577338 6.217734 5.485613 42 H 11.998118 4.678520 3.636790 2.534849 6.707009 43 H 6.619226 5.166830 4.631531 5.204885 5.932004 44 H 11.470895 6.865021 4.778153 5.186413 7.124646 45 H 4.587410 6.826093 5.996133 7.005278 6.638265 46 H 4.600929 5.591822 4.464480 5.936757 3.820789 47 H 2.674192 8.951261 7.785047 9.073325 8.137838 48 H 2.673170 8.067463 6.698107 8.297842 6.072956 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800758 0.000000 39 H 3.093402 4.631377 2.391055 0.000000 40 H 4.977877 6.202302 5.988744 4.955757 0.000000 41 H 4.459645 6.229453 4.725965 2.502006 4.297544 42 H 6.205833 6.991675 4.582242 5.346680 4.211654 43 H 6.842898 5.655464 6.600183 8.272006 9.364263 44 H 7.148129 8.296830 3.768504 4.600374 6.604119 45 H 7.950599 6.661352 7.481472 9.248910 11.196137 46 H 5.532103 4.945095 4.343769 5.923247 9.467851 47 H 9.688505 8.460771 8.857895 10.691072 13.300750 48 H 7.839217 7.199014 6.447367 8.003403 11.901984 41 42 43 44 45 41 H 0.000000 42 H 6.128402 0.000000 43 H 10.430955 7.511382 0.000000 44 H 5.504403 4.168696 9.340365 0.000000 45 H 11.600744 9.309114 2.267578 10.392380 0.000000 46 H 8.400493 8.019950 4.773717 7.653181 4.295278 47 H 13.147825 11.269378 4.703294 11.666429 2.461429 48 H 10.446685 10.252955 6.322231 9.328095 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894058 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549653577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2831 2499. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3360 2949. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000912 -0.000003022 -0.000001849 2 9 0.000000567 -0.000002372 -0.000000162 3 9 -0.000000193 0.000001235 0.000000510 4 8 -0.000000228 0.000001376 0.000000727 5 7 0.000000362 -0.000001048 0.000003393 6 7 -0.000000038 -0.000000037 -0.000001680 7 7 -0.000000462 0.000000475 0.000004139 8 7 -0.000000117 -0.000001359 0.000005407 9 7 -0.000000484 0.000002683 -0.000000958 10 6 -0.000000248 0.000000018 -0.000000010 11 6 0.000000334 -0.000000632 -0.000001673 12 6 0.000000083 -0.000001604 0.000001601 13 6 0.000000197 0.000000246 0.000000454 14 6 -0.000000060 0.000001226 -0.000002674 15 6 0.000000204 -0.000001145 -0.000001647 16 6 0.000000049 -0.000000921 -0.000000127 17 6 -0.000000333 0.000001893 0.000000674 18 6 0.000000556 -0.000001194 -0.000001502 19 6 0.000000238 -0.000000607 0.000000310 20 6 -0.000000425 0.000002264 0.000000629 21 6 -0.000000156 -0.000001916 0.000003645 22 6 0.000000423 -0.000002773 -0.000002036 23 6 -0.000000404 0.000001035 0.000000447 24 6 0.000000157 -0.000000271 -0.000001456 25 6 -0.000000221 0.000000062 0.000004849 26 6 0.000000268 -0.000001129 -0.000001876 27 6 -0.000000069 0.000001334 -0.000000983 28 6 0.000000276 -0.000000317 -0.000001842 29 6 -0.000000415 0.000002176 -0.000001015 30 6 -0.000000323 0.000001194 -0.000001121 31 6 -0.000000258 0.000002186 -0.000001056 32 1 0.000000367 -0.000001397 -0.000001949 33 1 0.000000178 -0.000001421 0.000001515 34 1 0.000000477 -0.000002534 0.000001090 35 1 -0.000000258 0.000001965 -0.000002421 36 1 -0.000000164 0.000001491 -0.000002755 37 1 0.000000111 0.000000628 -0.000004019 38 1 -0.000000428 0.000001504 0.000001819 39 1 -0.000000692 0.000002888 0.000000697 40 1 0.000000257 -0.000001601 -0.000000088 41 1 -0.000000709 0.000003469 0.000000881 42 1 0.000000511 -0.000003178 0.000003387 43 1 0.000000806 -0.000003819 -0.000001954 44 1 -0.000000603 0.000001047 0.000006173 45 1 0.000000615 -0.000002393 -0.000002322 46 1 -0.000000351 0.000001959 -0.000000719 47 1 0.000000293 -0.000001012 -0.000002050 48 1 -0.000000602 0.000003348 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000070 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.36D-11 DEPred=-1.73D-11 R= 7.88D-01 Trust test= 7.88D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.19662668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92525 0.07475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 -0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87170 0.00000 -0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91094 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94091 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 -0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 -0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 0.00000 0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89563 0.00000 -0.00000 -0.00000 -0.00000 1.89562 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.604708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551627 2.612941 2 9 0 -3.555111 -0.922827 1.741013 3 9 0 -6.939244 -0.986343 -1.489723 4 8 0 -0.783658 0.305921 -1.222762 5 7 0 -2.202682 2.004550 0.783922 6 7 0 1.568937 -1.037418 0.238782 7 7 0 -1.993823 2.742347 -0.326002 8 7 0 -3.828387 3.466509 0.764732 9 7 0 8.696029 0.782010 -1.730464 10 6 0 -1.506525 -0.179897 -0.117314 11 6 0 -0.867708 -1.538426 0.290342 12 6 0 -1.386808 0.833842 1.046066 13 6 0 -2.976337 -0.397630 -0.489752 14 6 0 -0.783177 -2.491304 -0.904684 15 6 0 0.498407 -1.350258 0.899352 16 6 0 -3.934561 -0.763549 0.453675 17 6 0 -3.420663 -0.238450 -1.802998 18 6 0 2.668662 -0.933042 1.066938 19 6 0 -5.270121 -0.967447 0.153944 20 6 0 -4.752567 -0.434079 -2.157543 21 6 0 -3.305281 2.438792 1.412673 22 6 0 2.415554 -1.174303 2.389866 23 6 0 -5.652250 -0.795298 -1.167892 24 6 0 3.973402 -0.574191 0.479866 25 6 0 -2.992486 3.607960 -0.292929 26 6 0 5.157647 -0.666610 1.223337 27 6 0 4.033537 -0.131463 -0.847802 28 6 0 6.374793 -0.316656 0.660811 29 6 0 5.246272 0.219496 -1.421642 30 6 0 6.420280 0.128603 -0.665928 31 6 0 7.680881 0.490532 -1.255562 32 1 0 -1.519934 -1.970047 1.056753 33 1 0 -0.342317 1.143740 1.130190 34 1 0 -1.717427 0.407330 1.992973 35 1 0 -0.124240 -2.073159 -1.666327 36 1 0 -1.773015 -2.650698 -1.338328 37 1 0 -0.383638 -3.455773 -0.584255 38 1 0 -1.025750 1.241069 -1.342313 39 1 0 -2.695424 0.037667 -2.559349 40 1 0 -5.980282 -1.247179 0.921802 41 1 0 -5.094448 -0.311519 -3.178042 42 1 0 -3.673206 1.985805 2.322833 43 1 0 3.094754 -1.143865 3.228896 44 1 0 -3.114173 4.364734 -1.054476 45 1 0 5.135025 -1.025729 2.246423 46 1 0 3.116523 -0.064255 -1.421088 47 1 0 7.289139 -0.391359 1.238453 48 1 0 5.289859 0.564309 -2.448629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531795 4.239662 6.295431 0.000000 5 N 4.975164 3.363721 6.045653 2.987599 0.000000 6 N 2.561260 5.340946 8.682136 3.078210 4.876049 7 N 5.885865 4.488170 6.301949 2.864411 1.349036 8 N 7.044475 4.504894 5.881147 4.817657 2.186460 9 N 9.345425 12.847103 15.736797 9.505203 11.251606 10 C 3.802646 2.863918 5.661122 1.407328 2.463467 11 C 2.834568 3.115372 6.351139 2.387083 3.818174 12 C 3.569605 2.875826 6.369682 2.406257 1.450836 13 C 4.989717 2.363710 4.129305 2.416635 2.826881 14 C 3.953385 4.140465 6.364302 2.815252 5.007902 15 C 1.744671 4.161983 7.820407 2.981609 4.308589 16 C 5.224515 1.351514 3.585325 3.725909 3.281896 17 C 6.219244 3.611988 3.610803 2.754416 3.634099 18 C 2.535090 6.260178 9.942394 4.323918 5.695571 19 C 6.535734 2.337101 2.342641 4.862626 4.317270 20 C 7.373147 4.107494 2.352134 4.144110 4.593587 21 C 5.819567 3.386843 5.775910 4.225309 1.341499 22 C 1.715362 6.011080 10.129105 5.047484 5.832003 23 C 7.479775 3.588312 1.340308 4.991882 4.852653 24 C 3.981171 7.641371 11.096620 5.128660 6.699729 25 C 7.008931 4.998149 6.173883 4.080070 2.086701 26 C 4.698798 8.731884 12.401520 6.498333 7.842361 27 C 4.972763 8.057034 11.024736 4.851522 6.790839 28 C 6.074041 10.006861 13.503217 7.428248 8.886857 29 C 6.290233 9.421870 12.245223 6.033828 7.971063 30 C 6.756130 10.315391 13.431255 7.227601 8.942970 31 C 8.189865 11.714288 14.696395 8.466615 10.204732 32 H 2.789600 2.388896 6.068042 3.304289 4.042030 33 H 3.266858 3.868572 7.410847 2.536357 2.078907 34 H 3.216421 2.282516 6.429531 3.350099 2.061162 35 H 4.400109 4.970322 6.903379 2.508307 5.191469 36 H 4.818938 3.955217 5.429818 3.119901 5.134188 37 H 3.892199 4.677706 7.063563 3.836411 5.915738 38 H 5.159640 4.537291 6.320799 0.973346 2.547341 39 H 6.418617 4.489401 4.494741 2.348037 3.910100 40 H 6.953094 2.580265 2.608275 5.832339 4.986283 41 H 8.325530 5.190410 2.590189 4.773601 5.424357 42 H 5.676757 2.968603 5.834059 4.872653 2.128624 43 H 2.451552 6.817871 11.089242 6.079574 6.629724 44 H 7.964945 5.997290 6.592012 4.683330 3.127458 45 H 4.424564 8.705429 12.639158 6.988515 8.072388 46 H 4.904319 7.432814 10.098188 3.922726 6.118494 47 H 6.775133 10.868890 14.499787 8.468401 9.800084 48 H 7.116334 9.899402 12.364262 6.201380 8.286244 6 7 8 9 10 6 N 0.000000 7 N 5.224832 0.000000 8 N 7.049332 2.253827 0.000000 9 N 7.614702 10.958484 13.049657 0.000000 10 C 3.212571 2.969936 4.411952 10.373988 0.000000 11 C 2.488154 4.469120 5.834384 10.046549 1.555593 12 C 3.590230 2.427639 3.601581 10.458270 1.547725 13 C 4.647538 3.294177 4.151059 11.797247 1.531818 14 C 2.992280 5.402929 6.896070 10.062398 2.546721 15 C 1.296247 4.945920 6.476149 8.869245 2.534385 16 C 5.514497 4.082361 4.242808 12.910888 2.561648 17 C 5.450076 3.619743 4.526167 12.159804 2.551252 18 C 1.380626 6.098158 7.852326 6.862654 4.404754 19 C 6.839943 4.972630 4.702299 14.200878 3.854669 20 C 6.787327 4.588561 4.960684 13.510218 3.842386 21 C 6.100825 2.198877 1.322750 12.516217 3.526176 22 C 2.315741 6.492972 7.947640 7.762000 4.759988 23 C 7.360904 5.158275 5.022400 14.445675 4.320819 24 C 2.460518 6.874345 8.790695 5.387768 5.526453 25 C 6.532139 1.322008 1.355502 12.110899 4.072687 26 C 3.739744 8.072482 9.901606 4.831520 6.815088 27 C 2.841773 6.697770 8.795198 4.832428 5.588223 28 C 4.877894 8.964655 10.882464 3.509046 7.920817 29 C 4.226066 7.744946 9.882953 3.508934 6.889198 30 C 5.070861 8.817275 10.873066 2.595999 7.951753 31 C 6.474840 9.976705 12.058245 1.158023 9.281891 32 H 3.328664 4.933888 5.913575 10.941129 2.140853 33 H 3.033966 2.720940 4.204937 9.487143 2.159551 34 H 3.995582 3.302476 3.914499 11.065462 2.200597 35 H 2.751191 5.336751 7.093565 9.271097 2.809732 36 H 4.032195 5.491675 6.787314 11.024434 2.768890 37 H 3.215336 6.409063 7.848825 10.085284 3.494320 38 H 3.797864 2.055210 4.152950 9.740349 1.936726 39 H 5.212497 3.577063 4.908165 11.445799 2.724767 40 H 7.582957 5.776261 5.184031 15.051453 4.715226 41 H 7.523452 5.203279 5.605522 13.909298 4.717900 42 H 6.400251 3.226300 2.155050 13.071967 3.916515 43 H 3.358605 7.323494 8.675110 7.725187 5.770452 44 H 7.265486 2.101903 2.150914 12.360168 4.910853 45 H 4.092400 8.463820 10.135007 5.635983 7.100202 46 H 2.469258 5.932273 8.091717 5.651793 4.804765 47 H 5.842725 9.921744 11.777391 3.488639 8.902051 48 H 4.861375 7.893124 10.094100 3.487858 7.223552 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530754 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842069 4.493780 17 C 3.548181 3.661084 1.395485 3.583106 4.888550 18 C 3.670899 4.423703 5.880132 4.269738 2.216339 19 C 4.441380 4.372716 2.449588 4.855461 5.829074 20 C 4.722695 4.816541 2.436769 4.643046 6.144649 21 C 4.797880 2.528004 3.431139 6.003082 5.393370 22 C 3.914127 4.505152 6.161810 4.777073 2.434757 23 C 5.056731 5.074417 2.789001 5.162712 6.512455 24 C 4.939840 5.570906 7.019273 5.312000 3.585225 25 C 5.598229 3.473735 4.010455 6.515850 6.179951 26 C 6.159176 6.716597 8.316774 6.568971 4.720260 27 C 5.224665 5.822258 7.024057 5.364030 4.127366 28 C 7.354168 7.855859 9.421994 7.643062 5.971360 29 C 6.588014 7.103855 8.298226 6.630983 5.513017 30 C 7.537122 8.023647 9.412989 7.668814 6.301246 31 C 8.921035 9.361535 10.721547 8.980798 7.721404 32 H 1.095026 2.807069 2.642969 2.159110 2.117219 33 H 2.859265 1.092738 3.455155 4.189107 2.641994 34 H 2.721569 1.089888 2.897713 4.203726 3.032333 35 H 2.160379 4.171548 3.510866 1.090479 2.737332 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449601 2.686443 3.765762 3.750079 39 H 3.734348 3.917319 2.133454 3.576353 4.908107 40 H 5.159649 5.044412 3.426063 5.647459 6.479548 41 H 5.603599 5.735986 3.423553 5.339164 6.998868 42 H 4.941866 2.860904 3.751936 6.230059 5.527927 43 H 4.948928 5.362879 7.158446 5.825841 3.494337 44 H 6.457742 4.456822 4.797710 7.243013 7.037706 45 H 6.334186 6.887174 8.583435 6.863126 4.839229 46 H 4.579986 5.212813 6.172638 4.622218 3.727301 47 H 8.291491 8.764142 10.409933 8.611915 6.866477 48 H 7.059680 7.540784 8.549416 6.971535 6.150817 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767486 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401568 4.185866 6.868536 4.128857 4.805670 22 C 6.651429 7.246885 1.368359 8.006980 8.521080 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745733 1.475051 9.257623 9.116912 25 C 4.533764 4.154336 7.383666 5.130464 4.786727 26 C 9.125241 9.106560 2.508086 10.486775 10.473622 27 C 8.098392 7.515913 2.484279 9.394702 8.888342 28 C 10.321114 10.100863 3.778926 11.674094 11.479331 29 C 9.421830 8.687400 3.763702 10.699805 10.047163 30 C 10.453333 9.913214 4.266680 11.770258 11.286010 31 C 11.807315 11.138913 5.704639 13.108808 12.500364 32 H 2.765820 3.845696 4.315069 3.985495 4.810489 33 H 4.123062 4.471047 3.658281 5.449167 5.722675 34 H 2.942121 4.210396 4.678880 4.230091 5.210261 35 H 4.552805 3.775082 4.070737 5.569208 4.934499 36 H 3.383029 2.957973 5.335179 4.158120 3.802925 37 H 4.575415 4.589120 4.290355 5.533030 5.540163 38 H 3.962984 2.852510 4.917309 5.013083 4.166519 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153605 3.872172 8.655864 1.082675 3.413324 41 H 3.839146 2.167405 8.869725 3.400475 1.083201 42 H 3.334817 4.693992 7.093394 3.996988 5.205250 43 H 7.566886 8.281932 2.213608 8.913899 9.544525 44 H 5.408035 4.673705 8.124531 5.877120 5.189383 45 H 9.248787 9.498285 2.735457 10.613620 10.840177 46 H 7.329497 6.550649 2.673134 8.580925 7.912124 47 H 11.257257 11.134346 4.655282 12.619154 12.511486 48 H 9.760968 8.771229 4.633783 10.983298 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756776 8.825573 0.000000 24 C 7.932681 2.536755 9.768172 0.000000 25 C 2.091380 7.701579 5.218102 8.161568 0.000000 26 C 9.016681 3.022849 11.071966 1.401331 9.327148 27 C 8.097790 3.766680 9.713785 1.400830 7.978481 28 C 10.092652 4.404630 12.174688 2.421930 10.200889 29 C 9.278345 4.948053 10.948607 2.421956 8.979578 30 C 10.209999 5.203198 12.118232 2.791769 10.042171 31 C 11.472181 6.616985 13.395277 4.229745 11.160904 32 H 4.769907 4.230658 4.837884 5.697189 5.924881 33 H 3.245938 3.816537 6.102167 4.690377 3.888579 34 H 2.642890 4.443041 5.188469 5.969792 4.134629 35 H 6.321152 4.869414 5.695636 4.862480 6.510619 36 H 5.984877 5.798558 4.303490 6.374874 6.461483 37 H 6.875291 4.678245 5.931023 5.331010 7.535734 38 H 3.771040 5.621899 5.057837 5.622013 3.251373 39 H 4.681270 7.217042 3.372359 7.354212 4.239328 40 H 4.580717 8.523531 2.163012 9.986193 5.828797 41 H 5.642694 9.388616 2.141469 9.781370 5.301362 42 H 1.081183 6.860304 4.882244 8.271682 3.152297 43 H 7.556094 1.079913 9.796088 2.941720 8.487495 44 H 3.135697 8.551157 5.751576 8.773876 1.080495 45 H 9.161704 2.727302 11.317065 2.161939 9.694112 46 H 7.452182 4.030748 8.802836 2.146602 7.216502 47 H 10.967308 5.068588 13.169404 3.406316 11.137840 48 H 9.607277 5.890283 11.100386 3.406659 9.083396 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805644 6.152135 8.075716 7.531142 8.391601 33 H 5.790997 4.968570 6.890039 6.212761 7.070308 34 H 7.000881 6.436916 8.233034 7.758092 8.565613 35 H 6.182788 4.661253 7.123082 5.844530 6.977054 36 H 7.650674 6.348481 8.708104 7.583887 8.677944 37 H 6.461630 5.534612 7.555173 6.775301 7.690755 38 H 6.961049 5.265432 7.823494 6.355169 7.558997 39 H 8.745025 6.945280 9.631398 8.024835 9.310713 40 H 11.157126 10.230000 12.392815 11.561937 12.577265 41 H 11.162603 9.422450 12.094640 10.502258 11.793786 42 H 9.285913 8.598235 10.441549 9.833516 10.689263 43 H 2.916430 4.304153 4.247115 5.302385 5.277115 44 H 9.946149 8.446790 10.719053 9.338889 10.440381 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395844 3.329843 0.000000 34 H 9.944250 2.562700 1.782589 0.000000 35 H 8.225640 3.061660 4.268080 4.699101 0.000000 36 H 9.962446 2.502748 4.747446 4.522410 1.777525 37 H 9.003357 2.488264 4.908824 4.831632 1.774765 38 H 8.739351 4.038688 2.567065 3.506803 3.449900 39 H 10.467696 4.299871 4.513670 4.670842 3.444425 40 H 13.942307 4.520559 6.127526 4.696460 6.455531 41 H 12.944043 5.784579 6.577340 6.217750 5.485584 42 H 11.998168 4.678494 3.636798 2.534850 6.706993 43 H 6.619227 5.166830 4.631539 5.204883 5.932008 44 H 11.470966 6.865008 4.778154 5.186414 7.124642 45 H 4.587409 6.826092 5.996152 7.005284 6.638267 46 H 4.600929 5.591822 4.464510 5.936774 3.820783 47 H 2.674192 8.951259 7.785073 9.073337 8.137836 48 H 2.673171 8.067463 6.698141 8.297863 6.072948 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800759 0.000000 39 H 3.093386 4.631358 2.391060 0.000000 40 H 4.977866 6.202300 5.988737 4.955757 0.000000 41 H 4.459622 6.229430 4.725964 2.502005 4.297544 42 H 6.205803 6.991652 4.582242 5.346681 4.211612 43 H 6.842898 5.655462 6.600183 8.271999 9.364275 44 H 7.148116 8.296822 3.768507 4.600381 6.604076 45 H 7.950596 6.661343 7.481480 9.248902 11.196147 46 H 5.532099 4.945079 4.343789 5.923239 9.467857 47 H 9.688500 8.460756 8.857909 10.691064 13.300760 48 H 7.839211 7.198994 6.447392 8.003397 11.901990 41 42 43 44 45 41 H 0.000000 42 H 6.128397 0.000000 43 H 10.430949 7.511397 0.000000 44 H 5.504395 4.168697 9.340381 0.000000 45 H 11.600734 9.309142 2.267579 10.392415 0.000000 46 H 8.400481 8.019982 4.773717 7.653230 4.295278 47 H 13.147814 11.269419 4.703295 11.666484 2.461429 48 H 10.446672 10.253001 6.322233 9.328164 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894070 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552896364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 5.11D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 263 163. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000543 -0.000003170 -0.000002048 2 9 0.000000495 -0.000002462 -0.000000233 3 9 -0.000000288 0.000001318 0.000000536 4 8 -0.000000291 0.000001469 0.000000607 5 7 0.000000040 -0.000001140 0.000002723 6 7 0.000000133 -0.000000215 -0.000001288 7 7 -0.000000240 0.000000232 0.000004037 8 7 0.000000165 -0.000000655 0.000005414 9 7 -0.000000487 0.000002827 -0.000000932 10 6 0.000000088 0.000000076 0.000000373 11 6 0.000000212 -0.000000351 -0.000001473 12 6 0.000000185 -0.000001326 0.000001374 13 6 -0.000000160 0.000000370 0.000000280 14 6 0.000000019 0.000000919 -0.000002770 15 6 0.000000416 -0.000001158 -0.000001743 16 6 0.000000149 -0.000000857 0.000000259 17 6 -0.000000507 0.000001934 0.000000478 18 6 0.000000252 -0.000000989 -0.000001823 19 6 0.000000018 -0.000000606 0.000000042 20 6 -0.000000540 0.000002241 0.000000734 21 6 0.000000093 -0.000002261 0.000003830 22 6 0.000000793 -0.000002832 -0.000001914 23 6 -0.000000103 0.000000932 0.000000373 24 6 0.000000130 -0.000000357 -0.000001522 25 6 -0.000000533 -0.000000360 0.000005104 26 6 0.000000310 -0.000001101 -0.000001969 27 6 -0.000000235 0.000001281 -0.000000955 28 6 0.000000112 -0.000000402 -0.000001684 29 6 -0.000000382 0.000002108 -0.000000783 30 6 -0.000000138 0.000001324 -0.000001255 31 6 -0.000000257 0.000002025 -0.000001131 32 1 0.000000358 -0.000001451 -0.000001913 33 1 0.000000158 -0.000001482 0.000001603 34 1 0.000000411 -0.000002602 0.000000976 35 1 -0.000000223 0.000002018 -0.000002389 36 1 -0.000000112 0.000001474 -0.000002727 37 1 0.000000115 0.000000675 -0.000004038 38 1 -0.000000410 0.000001541 0.000001885 39 1 -0.000000564 0.000002927 0.000000824 40 1 0.000000325 -0.000001604 -0.000000001 41 1 -0.000000703 0.000003490 0.000000943 42 1 0.000000314 -0.000003137 0.000003499 43 1 0.000000872 -0.000003725 -0.000001988 44 1 -0.000000563 0.000001055 0.000006205 45 1 0.000000603 -0.000002394 -0.000002326 46 1 -0.000000291 0.000001972 -0.000000677 47 1 0.000000334 -0.000000987 -0.000002065 48 1 -0.000000614 0.000003416 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000075 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.77D-11 DEPred=-1.60D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.19816021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-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 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60900 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 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-0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.656114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757134 -1.551654 2.612936 2 9 0 -3.555102 -0.922835 1.741019 3 9 0 -6.939263 -0.986338 -1.489688 4 8 0 -0.783665 0.305886 -1.222786 5 7 0 -2.202658 2.004547 0.783886 6 7 0 1.568930 -1.037431 0.238781 7 7 0 -1.993801 2.742324 -0.326051 8 7 0 -3.828311 3.466563 0.764723 9 7 0 8.696011 0.782079 -1.730434 10 6 0 -1.506527 -0.179917 -0.117327 11 6 0 -0.867714 -1.538445 0.290338 12 6 0 -1.386798 0.833832 1.046041 13 6 0 -2.976344 -0.397644 -0.489753 14 6 0 -0.783184 -2.491332 -0.904682 15 6 0 0.498401 -1.350277 0.899349 16 6 0 -3.934561 -0.763557 0.453684 17 6 0 -3.420681 -0.238464 -1.802995 18 6 0 2.668653 -0.933054 1.066938 19 6 0 -5.270125 -0.967448 0.153964 20 6 0 -4.752588 -0.434088 -2.157528 21 6 0 -3.305224 2.438836 1.412662 22 6 0 2.415545 -1.174321 2.389865 23 6 0 -5.652265 -0.795300 -1.167868 24 6 0 3.973392 -0.574190 0.479870 25 6 0 -2.992434 3.607971 -0.292963 26 6 0 5.157641 -0.666647 1.223330 27 6 0 4.033520 -0.131408 -0.847779 28 6 0 6.374786 -0.316678 0.660811 29 6 0 5.246254 0.219567 -1.421613 30 6 0 6.420266 0.128637 -0.665911 31 6 0 7.680865 0.490584 -1.255537 32 1 0 -1.519942 -1.970061 1.056751 33 1 0 -0.342303 1.143718 1.130165 34 1 0 -1.717424 0.407331 1.992951 35 1 0 -0.124241 -2.073194 -1.666324 36 1 0 -1.773021 -2.650723 -1.338329 37 1 0 -0.383652 -3.455801 -0.584246 38 1 0 -1.025750 1.241035 -1.342341 39 1 0 -2.695446 0.037648 -2.559352 40 1 0 -5.980280 -1.247176 0.921829 41 1 0 -5.094479 -0.311527 -3.178024 42 1 0 -3.673142 1.985874 2.322838 43 1 0 3.094746 -1.143878 3.228895 44 1 0 -3.114116 4.364739 -1.054517 45 1 0 5.135023 -1.025810 2.246401 46 1 0 3.116503 -0.064171 -1.421056 47 1 0 7.289135 -0.391410 1.238443 48 1 0 5.289835 0.564424 -2.448586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444213 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531808 4.239665 6.295432 0.000000 5 N 4.975174 3.363744 6.045656 2.987595 0.000000 6 N 2.561260 5.340932 8.682141 3.078211 4.876028 7 N 5.885877 4.488188 6.301949 2.864401 1.349036 8 N 7.044481 4.504955 5.881218 4.817670 2.186460 9 N 9.345424 12.847081 15.736805 9.505195 11.251543 10 C 3.802652 2.863920 5.661123 1.407328 2.463467 11 C 2.834567 3.115365 6.351143 2.387083 3.818175 12 C 3.569615 2.875833 6.369678 2.406257 1.450836 13 C 4.989717 2.363711 4.129305 2.416636 2.826884 14 C 3.953379 4.140464 6.364318 2.815247 5.007903 15 C 1.744671 4.161971 7.820408 2.981615 4.308584 16 C 5.224507 1.351514 3.585325 3.725910 3.281908 17 C 6.219248 3.611989 3.610803 2.754417 3.634093 18 C 2.535090 6.260161 9.942395 4.323923 5.695549 19 C 6.535724 2.337100 2.342641 4.862627 4.317281 20 C 7.373148 4.107495 2.352134 4.144111 4.593583 21 C 5.819572 3.386900 5.775959 4.225319 1.341498 22 C 1.715363 6.011063 10.129102 5.047495 5.831995 23 C 7.479769 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641352 11.096623 5.128661 6.699694 25 C 7.008940 4.998188 6.173920 4.080073 2.086701 26 C 4.698799 8.731869 12.401523 6.498341 7.842346 27 C 4.972762 8.057011 11.024741 4.851508 6.790770 28 C 6.074041 10.006845 13.503221 7.428253 8.886831 29 C 6.290231 9.421846 12.245230 6.033814 7.970989 30 C 6.756129 10.315370 13.431262 7.227597 8.942917 31 C 8.189864 11.714267 14.696403 8.466608 10.204673 32 H 2.789597 2.388887 6.068039 3.304290 4.042038 33 H 3.266864 3.868574 7.410846 2.536363 2.078908 34 H 3.216433 2.282514 6.429517 3.350099 2.061162 35 H 4.400102 4.970324 6.903404 2.508304 5.191467 36 H 4.818934 3.955223 5.429838 3.119889 5.134191 37 H 3.892189 4.677699 7.063576 3.836409 5.915740 38 H 5.159652 4.537297 6.320801 0.973346 2.547333 39 H 6.418625 4.489401 4.494742 2.348035 3.910086 40 H 6.953078 2.580263 2.608275 5.832340 4.986298 41 H 8.325533 5.190411 2.590188 4.773601 5.424349 42 H 5.676760 2.968676 5.834119 4.872667 2.128625 43 H 2.451554 6.817852 11.089237 6.079585 6.629716 44 H 7.964954 5.997327 6.592053 4.683333 3.127457 45 H 4.424565 8.705417 12.639157 6.988529 8.072396 46 H 4.904317 7.432788 10.098194 3.922699 6.118402 47 H 6.775133 10.868876 14.499791 8.468410 9.800069 48 H 7.116331 9.899376 12.364271 6.201357 8.286150 6 7 8 9 10 6 N 0.000000 7 N 5.224811 0.000000 8 N 7.049312 2.253827 0.000000 9 N 7.614703 10.958419 13.049556 0.000000 10 C 3.212566 2.969932 4.411974 10.373973 0.000000 11 C 2.488154 4.469116 5.834405 10.046552 1.555593 12 C 3.590213 2.427639 3.601583 10.458228 1.547723 13 C 4.647538 3.294175 4.151103 11.797241 1.531819 14 C 2.992286 5.402922 6.896102 10.062416 2.546721 15 C 1.296247 4.945914 6.476150 8.869245 2.534385 16 C 5.514491 4.082369 4.242870 12.910876 2.561648 17 C 5.450084 3.619730 4.526208 12.159811 2.551252 18 C 1.380626 6.098139 7.852293 6.862654 4.404750 19 C 6.839940 4.972638 4.702373 14.200872 3.854670 20 C 6.787335 4.588551 4.960737 13.510229 3.842387 21 C 6.100804 2.198877 1.322750 12.516131 3.526195 22 C 2.315741 6.492969 7.947618 7.761998 4.759989 23 C 7.360907 5.158275 5.022469 14.445679 4.320819 24 C 2.460518 6.874312 8.790642 5.387768 5.526445 25 C 6.532118 1.322009 1.355502 12.110811 4.072698 26 C 3.739741 8.072472 9.901570 4.831521 6.815087 27 C 2.841777 6.697697 8.795110 4.832428 5.588205 28 C 4.877893 8.964633 10.882412 3.509046 7.920813 29 C 4.226069 7.744867 9.882853 3.508933 6.889179 30 C 5.070862 8.817222 10.872985 2.595999 7.951741 31 C 6.474841 9.976645 12.058152 1.158023 9.281878 32 H 3.328664 4.933889 5.913606 10.941132 2.140854 33 H 3.033939 2.720947 4.204927 9.487093 2.159551 34 H 3.995570 3.302476 3.914497 11.065427 2.200594 35 H 2.751192 5.336741 7.093592 9.271113 2.809734 36 H 4.032198 5.491667 6.787358 11.024450 2.768888 37 H 3.215348 6.409057 7.848855 10.085318 3.494321 38 H 3.797858 2.055198 4.152956 9.740324 1.936726 39 H 5.212509 3.577039 4.908188 11.445811 2.724765 40 H 7.582950 5.776273 5.184110 15.051442 4.715227 41 H 7.523464 5.203264 5.605569 13.909317 4.717901 42 H 6.400234 3.226300 2.155050 13.071881 3.916539 43 H 3.358605 7.323491 8.675081 7.725182 5.770453 44 H 7.265465 2.101903 2.150913 12.360073 4.910862 45 H 4.092394 8.463834 10.134996 5.635984 7.100206 46 H 2.469266 5.932172 8.091610 5.651793 4.804738 47 H 5.842722 9.921736 11.777350 3.488640 8.902050 48 H 4.861380 7.893020 10.093976 3.487857 7.223527 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521168 2.530188 0.000000 14 C 1.530755 3.902100 3.060334 0.000000 15 C 1.507505 2.888915 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842076 4.493775 17 C 3.548187 3.661079 1.395485 3.583123 4.888557 18 C 3.670899 4.423687 5.880131 4.269741 2.216338 19 C 4.441380 4.372716 2.449588 4.855471 5.829069 20 C 4.722700 4.816536 2.436769 4.643065 6.144655 21 C 4.797899 2.528005 3.431176 6.003110 5.393370 22 C 3.914128 4.505148 6.161809 4.777073 2.434757 23 C 5.056734 5.074414 2.789001 5.162726 6.512456 24 C 4.939840 5.570880 7.019271 5.312008 3.585224 25 C 5.598239 3.473736 4.010479 6.515864 6.179949 26 C 6.159174 6.716588 8.316774 6.568966 4.720258 27 C 5.224669 5.822207 7.024049 5.364058 4.127368 28 C 7.354167 7.855842 9.421994 7.643063 5.971359 29 C 6.588019 7.103803 8.298218 6.631011 5.513019 30 C 7.537124 8.023611 9.412985 7.668829 6.301247 31 C 8.921037 9.361495 10.721542 8.980815 7.721405 32 H 1.095026 2.807073 2.642967 2.159110 2.117219 33 H 2.859260 1.092738 3.455156 4.189100 2.641983 34 H 2.721570 1.089888 2.897703 4.203728 3.032332 35 H 2.160379 4.171544 3.510880 1.090479 2.737329 36 H 2.170091 4.239871 2.691548 1.092352 3.443503 37 H 2.162283 4.697350 4.010400 1.092020 2.722554 38 H 3.227402 2.449599 2.686446 3.765759 3.750081 39 H 3.734355 3.917311 2.133453 3.576369 4.908116 40 H 5.159646 5.044413 3.426063 5.647467 6.479541 41 H 5.603606 5.735980 3.423553 5.339185 6.998877 42 H 4.941893 2.860905 3.751980 6.230097 5.527929 43 H 4.948928 5.362875 7.158445 5.825841 3.494337 44 H 6.457750 4.456823 4.797733 7.243025 7.037704 45 H 6.334180 6.887183 8.583438 6.863107 4.839224 46 H 4.579994 5.212744 6.172626 4.622262 3.727306 47 H 8.291488 8.764134 10.409935 8.611909 6.866475 48 H 7.059687 7.540718 8.549405 6.971574 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633796 6.767492 0.000000 19 C 1.383884 2.789543 7.991176 0.000000 20 C 2.756111 1.392099 8.106847 2.428026 0.000000 21 C 3.401621 4.185895 6.868505 4.128915 4.805706 22 C 6.651419 7.246891 1.368359 8.006971 8.521083 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910263 7.745740 1.475051 9.257617 9.116920 25 C 4.533800 4.154353 7.383640 5.130505 4.786751 26 C 9.125234 9.106569 2.508086 10.486770 10.473631 27 C 8.098379 7.515917 2.484279 9.394694 8.888350 28 C 10.321106 10.100872 3.778926 11.674089 11.479341 29 C 9.421817 8.687405 3.763702 10.699798 10.047173 30 C 10.453323 9.913221 4.266680 11.770253 11.286020 31 C 11.807304 11.138920 5.704639 13.108802 12.500375 32 H 2.765815 3.845697 4.315068 3.985490 4.810489 33 H 4.123062 4.471047 3.658255 5.449167 5.722675 34 H 2.942111 4.210384 4.678868 4.230080 5.210247 35 H 4.552816 3.775107 4.070737 5.569224 4.934527 36 H 3.383041 2.957988 5.335181 4.158135 3.802944 37 H 4.575417 4.589135 4.290364 5.533035 5.540179 38 H 3.962988 2.852509 4.917306 5.013087 4.166520 39 H 3.354955 1.083641 6.547198 3.873147 2.148448 40 H 2.153605 3.872172 8.655852 1.082675 3.413324 41 H 3.839146 2.167405 8.869736 3.400475 1.083201 42 H 3.334883 4.694029 7.093362 3.997060 5.205295 43 H 7.566875 8.281937 2.213608 8.913888 9.544527 44 H 5.408070 4.673723 8.124505 5.877162 5.189409 45 H 9.248782 9.498294 2.735456 10.613614 10.840184 46 H 7.329482 6.550651 2.673134 8.580917 7.912132 47 H 11.257251 11.134356 4.655281 12.619149 12.511496 48 H 9.760953 8.771232 4.633783 10.983290 10.096139 21 22 23 24 25 21 C 0.000000 22 C 6.836448 0.000000 23 C 4.756825 8.825570 0.000000 24 C 7.932633 2.536754 9.768173 0.000000 25 C 2.091380 7.701566 5.218137 8.161524 0.000000 26 C 9.016649 3.022851 11.071967 1.401331 9.327124 27 C 8.097711 3.766676 9.713787 1.400830 7.978397 28 C 10.092607 4.404630 12.174691 2.421930 10.200851 29 C 9.278256 4.948050 10.948610 2.421955 8.979483 30 C 10.209928 5.203196 12.118235 2.791769 10.042101 31 C 11.472102 6.616982 13.395280 4.229745 11.160823 32 H 4.769935 4.230657 4.837881 5.697189 5.924897 33 H 3.245926 3.816526 6.102167 4.690342 3.888577 34 H 2.642888 4.443040 5.188456 5.969772 4.134628 35 H 6.321173 4.869410 5.695659 4.862485 6.510630 36 H 5.984915 5.798558 4.303509 6.374880 6.461502 37 H 6.875317 4.678246 5.931035 5.331028 7.535746 38 H 3.771044 5.621905 5.057839 5.622003 3.251373 39 H 4.681285 7.217052 3.372359 7.354224 4.239331 40 H 4.580779 8.523516 2.163012 9.986182 5.828842 41 H 5.642724 9.388624 2.141469 9.781383 5.301380 42 H 1.081183 6.860280 4.882304 8.271634 3.152296 43 H 7.556068 1.079913 9.796083 2.941717 8.487480 44 H 3.135697 8.551146 5.751614 8.773832 1.080495 45 H 9.161696 2.727306 11.317065 2.161938 9.694115 46 H 7.452086 4.030744 8.802838 2.146602 7.216394 47 H 10.967273 5.068589 13.169407 3.406317 11.137815 48 H 9.607169 5.890278 11.100390 3.406658 9.083275 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455587 2.455272 1.437976 32 H 6.805642 6.152140 8.075715 7.531147 8.391603 33 H 5.790983 4.968504 6.890016 6.212696 7.070263 34 H 7.000877 6.436875 8.233022 7.758049 8.565584 35 H 6.182779 4.661280 7.123079 5.844558 6.977066 36 H 7.650669 6.348504 8.708104 7.583912 8.677957 37 H 6.461628 5.534659 7.555179 6.775349 7.690784 38 H 6.961053 5.265398 7.823491 6.355133 7.558978 39 H 8.745039 6.945290 9.631412 8.024846 9.310725 40 H 11.157115 10.229988 12.392805 11.561926 12.577255 41 H 11.162616 9.422465 12.094656 10.502276 11.793804 42 H 9.285877 8.598159 10.441500 9.833431 10.689192 43 H 2.916432 4.304146 4.247114 5.302376 5.277110 44 H 9.946125 8.446702 10.719014 9.338789 10.440307 45 H 1.084519 3.404000 2.134005 3.875262 3.386171 46 H 3.394408 1.083553 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395795 3.329841 0.000000 34 H 9.944217 2.562706 1.782589 0.000000 35 H 8.225654 3.061660 4.268070 4.699100 0.000000 36 H 9.962460 2.502750 4.747441 4.522412 1.777525 37 H 9.003389 2.488263 4.908818 4.831634 1.774765 38 H 8.739328 4.038689 2.567071 3.506800 3.449899 39 H 10.467708 4.299873 4.513669 4.670830 3.444452 40 H 13.942296 4.520551 6.127525 4.696449 6.455544 41 H 12.944062 5.784580 6.577340 6.217736 5.485615 42 H 11.998089 4.678533 3.636782 2.534848 6.707023 43 H 6.619221 5.166830 4.631530 5.204881 5.932004 44 H 11.470880 6.865023 4.778154 5.186413 7.124651 45 H 4.587410 6.826085 5.996160 7.005296 6.638244 46 H 4.600929 5.591831 4.464422 5.936718 3.820831 47 H 2.674192 8.951256 7.785061 9.073333 8.137825 48 H 2.673170 8.067470 6.698061 8.297808 6.072988 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800757 0.000000 39 H 3.093396 4.631374 2.391054 0.000000 40 H 4.977880 6.202301 5.988742 4.955757 0.000000 41 H 4.459641 6.229449 4.725963 2.502006 4.297544 42 H 6.205855 6.991689 4.582249 5.346704 4.211689 43 H 6.842899 5.655464 6.600189 8.272009 9.364258 44 H 7.148132 8.296834 3.768507 4.600384 6.604123 45 H 7.950578 6.661320 7.481496 9.248916 11.196136 46 H 5.532137 4.945148 4.343734 5.923246 9.467845 47 H 9.688493 8.460753 8.857914 10.691080 13.300750 48 H 7.839246 7.199058 6.447341 8.003405 11.901979 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.430955 7.511364 0.000000 44 H 5.504416 4.168696 9.340366 0.000000 45 H 11.600745 9.309128 2.267591 10.392419 0.000000 46 H 8.400497 8.019894 4.773708 7.653117 4.295278 47 H 13.147830 11.269379 4.703297 11.666458 2.461430 48 H 10.446691 10.252900 6.322223 9.328034 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894052 0.0617517 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7546155536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000939 -0.000002942 -0.000001839 2 9 0.000000558 -0.000002372 -0.000000159 3 9 -0.000000220 0.000001231 0.000000514 4 8 -0.000000231 0.000001367 0.000000734 5 7 0.000000209 -0.000001000 0.000003518 6 7 0.000000072 0.000000076 -0.000001735 7 7 -0.000000332 0.000000518 0.000004112 8 7 -0.000000114 -0.000001601 0.000005467 9 7 -0.000000520 0.000002680 -0.000000936 10 6 -0.000000327 0.000000002 -0.000000054 11 6 0.000000247 -0.000000563 -0.000001694 12 6 0.000000102 -0.000001621 0.000001586 13 6 0.000000147 0.000000276 0.000000423 14 6 -0.000000068 0.000001243 -0.000002674 15 6 0.000000170 -0.000001273 -0.000001596 16 6 0.000000035 -0.000000895 -0.000000194 17 6 -0.000000235 0.000001858 0.000000771 18 6 0.000000518 -0.000001185 -0.000001471 19 6 0.000000293 -0.000000611 0.000000352 20 6 -0.000000424 0.000002267 0.000000612 21 6 -0.000000190 -0.000001957 0.000003699 22 6 0.000000451 -0.000002882 -0.000002025 23 6 -0.000000417 0.000001042 0.000000482 24 6 0.000000153 -0.000000255 -0.000001488 25 6 -0.000000193 0.000000147 0.000004764 26 6 0.000000228 -0.000001148 -0.000001885 27 6 -0.000000067 0.000001313 -0.000000941 28 6 0.000000260 -0.000000337 -0.000001744 29 6 -0.000000502 0.000002158 -0.000001056 30 6 -0.000000394 0.000001197 -0.000001107 31 6 -0.000000068 0.000002218 -0.000001146 32 1 0.000000367 -0.000001398 -0.000001941 33 1 0.000000230 -0.000001419 0.000001524 34 1 0.000000477 -0.000002522 0.000001074 35 1 -0.000000252 0.000001969 -0.000002424 36 1 -0.000000137 0.000001491 -0.000002747 37 1 0.000000117 0.000000627 -0.000004016 38 1 -0.000000415 0.000001498 0.000001820 39 1 -0.000000697 0.000002889 0.000000701 40 1 0.000000248 -0.000001593 -0.000000098 41 1 -0.000000716 0.000003477 0.000000860 42 1 0.000000534 -0.000003142 0.000003300 43 1 0.000000769 -0.000003817 -0.000001979 44 1 -0.000000607 0.000001054 0.000006150 45 1 0.000000624 -0.000002370 -0.000002328 46 1 -0.000000348 0.000001953 -0.000000727 47 1 0.000000317 -0.000001000 -0.000002049 48 1 -0.000000590 0.000003351 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006150 RMS 0.000001697 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 0.000000083 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= 1.05D-11 DEPred=-3.66D-11 R=-2.86D-01 Trust test=-2.86D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.19403411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45492 0.54508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60900 0.00000 0.00000 -0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93965 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 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2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56105 0.00000 -0.00000 0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87170 -0.00000 -0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94091 A16 1.94873 0.00000 -0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00395 D79 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D81 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 -0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D87 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D88 0.00709 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95672 0.00000 -0.00002 -0.00000 -0.00002 -2.95675 D90 0.18495 -0.00000 -0.00002 -0.00000 -0.00002 0.18493 D91 0.19311 -0.00000 -0.00002 -0.00000 -0.00002 0.19309 D92 -2.94840 -0.00000 -0.00002 -0.00000 -0.00002 -2.94843 D93 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 -0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 -0.00000 0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 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 0.000018 0.000004 NO Predicted change in Energy=-3.040256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551648 2.612936 2 9 0 -3.555103 -0.922830 1.741017 3 9 0 -6.939257 -0.986336 -1.489697 4 8 0 -0.783662 0.305899 -1.222778 5 7 0 -2.202665 2.004548 0.783901 6 7 0 1.568933 -1.037425 0.238781 7 7 0 -1.993806 2.742335 -0.326030 8 7 0 -3.828343 3.466536 0.764723 9 7 0 8.696018 0.782055 -1.730444 10 6 0 -1.506525 -0.179909 -0.117323 11 6 0 -0.867712 -1.538438 0.290338 12 6 0 -1.386799 0.833836 1.046050 13 6 0 -2.976341 -0.397638 -0.489752 14 6 0 -0.783182 -2.491320 -0.904685 15 6 0 0.498403 -1.350271 0.899349 16 6 0 -3.934560 -0.763552 0.453682 17 6 0 -3.420675 -0.238457 -1.802995 18 6 0 2.668656 -0.933051 1.066938 19 6 0 -5.270123 -0.967445 0.153959 20 6 0 -4.752582 -0.434082 -2.157531 21 6 0 -3.305247 2.438815 1.412663 22 6 0 2.415548 -1.174319 2.389864 23 6 0 -5.652260 -0.795296 -1.167874 24 6 0 3.973395 -0.574190 0.479869 25 6 0 -2.992454 3.607964 -0.292951 26 6 0 5.157643 -0.666626 1.223336 27 6 0 4.033528 -0.131435 -0.847790 28 6 0 6.374787 -0.316662 0.660814 29 6 0 5.246262 0.219534 -1.421625 30 6 0 6.420271 0.128625 -0.665916 31 6 0 7.680871 0.490566 -1.255545 32 1 0 -1.519939 -1.970056 1.056750 33 1 0 -0.342305 1.143726 1.130172 34 1 0 -1.717422 0.407330 1.992959 35 1 0 -0.124240 -2.073180 -1.666327 36 1 0 -1.773019 -2.650711 -1.338331 37 1 0 -0.383648 -3.455791 -0.584252 38 1 0 -1.025749 1.241048 -1.342331 39 1 0 -2.695440 0.037656 -2.559351 40 1 0 -5.980280 -1.247174 0.921822 41 1 0 -5.094469 -0.311521 -3.178028 42 1 0 -3.673170 1.985841 2.322831 43 1 0 3.094749 -1.143882 3.228894 44 1 0 -3.114138 4.364735 -1.054501 45 1 0 5.135022 -1.025767 2.246414 46 1 0 3.116512 -0.064215 -1.421072 47 1 0 7.289134 -0.391378 1.238452 48 1 0 5.289846 0.564370 -2.448605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531804 4.239663 6.295432 0.000000 5 N 4.975171 3.363734 6.045654 2.987597 0.000000 6 N 2.561260 5.340935 8.682139 3.078210 4.876034 7 N 5.885873 4.488181 6.301951 2.864406 1.349036 8 N 7.044480 4.504925 5.881179 4.817662 2.186460 9 N 9.345425 12.847087 15.736803 9.505198 11.251565 10 C 3.802650 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115367 6.351141 2.387083 3.818174 12 C 3.569612 2.875830 6.369680 2.406257 1.450836 13 C 4.989716 2.363710 4.129305 2.416636 2.826882 14 C 3.953381 4.140465 6.364313 2.815248 5.007902 15 C 1.744671 4.161974 7.820408 2.981613 4.308586 16 C 5.224509 1.351514 3.585325 3.725910 3.281903 17 C 6.219246 3.611989 3.610803 2.754417 3.634095 18 C 2.535090 6.260165 9.942394 4.323921 5.695556 19 C 6.535726 2.337101 2.342641 4.862627 4.317276 20 C 7.373147 4.107494 2.352134 4.144111 4.593584 21 C 5.819572 3.386872 5.775931 4.225313 1.341499 22 C 1.715363 6.011067 10.129102 5.047492 5.831999 23 C 7.479770 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641357 11.096622 5.128661 6.699705 25 C 7.008938 4.998170 6.173901 4.080070 2.086701 26 C 4.698798 8.731871 12.401521 6.498337 7.842347 27 C 4.972763 8.057018 11.024740 4.851515 6.790798 28 C 6.074041 10.006848 13.503219 7.428250 8.886836 29 C 6.290232 9.421854 12.245228 6.033820 7.971018 30 C 6.756130 10.315376 13.431260 7.227598 8.942935 31 C 8.189865 11.714273 14.696401 8.466611 10.204693 32 H 2.789598 2.388890 6.068039 3.304289 4.042034 33 H 3.266864 3.868573 7.410846 2.536361 2.078907 34 H 3.216428 2.282515 6.429523 3.350099 2.061162 35 H 4.400104 4.970324 6.903396 2.508305 5.191468 36 H 4.818936 3.955222 5.429831 3.119892 5.134189 37 H 3.892192 4.677702 7.063571 3.836410 5.915739 38 H 5.159648 4.537294 6.320801 0.973346 2.547336 39 H 6.418623 4.489401 4.494742 2.348036 3.910092 40 H 6.953082 2.580264 2.608275 5.832340 4.986291 41 H 8.325532 5.190410 2.590189 4.773601 5.424352 42 H 5.676760 2.968639 5.834083 4.872659 2.128624 43 H 2.451553 6.817857 11.089238 6.079583 6.629721 44 H 7.964952 5.997310 6.592033 4.683330 3.127457 45 H 4.424565 8.705418 12.639157 6.988523 8.072385 46 H 4.904318 7.432798 10.098193 3.922712 6.118442 47 H 6.775133 10.868877 14.499789 8.468405 9.800068 48 H 7.116333 9.899385 12.364269 6.201368 8.286189 6 7 8 9 10 6 N 0.000000 7 N 5.224816 0.000000 8 N 7.049317 2.253827 0.000000 9 N 7.614703 10.958440 13.049595 0.000000 10 C 3.212567 2.969935 4.411962 10.373978 0.000000 11 C 2.488154 4.469118 5.834393 10.046551 1.555593 12 C 3.590216 2.427639 3.601582 10.458241 1.547724 13 C 4.647537 3.294178 4.151079 11.797243 1.531818 14 C 2.992285 5.402925 6.896085 10.062410 2.546721 15 C 1.296247 4.945916 6.476148 8.869245 2.534385 16 C 5.514492 4.082367 4.242838 12.910880 2.561648 17 C 5.450081 3.619737 4.526184 12.159809 2.551252 18 C 1.380626 6.098145 7.852305 6.862654 4.404751 19 C 6.839940 4.972636 4.702335 14.200874 3.854669 20 C 6.787332 4.588558 4.960706 13.510227 3.842387 21 C 6.100809 2.198877 1.322750 12.516164 3.526184 22 C 2.315741 6.492971 7.947629 7.761999 4.759989 23 C 7.360906 5.158277 5.022432 14.445678 4.320819 24 C 2.460518 6.874322 8.790662 5.387768 5.526448 25 C 6.532123 1.322009 1.355502 12.110844 4.072692 26 C 3.739743 8.072470 9.901580 4.831521 6.815086 27 C 2.841774 6.697726 8.795147 4.832428 5.588212 28 C 4.877894 8.964635 10.882429 3.509046 7.920813 29 C 4.226067 7.744897 9.882894 3.508934 6.889187 30 C 5.070861 8.817238 10.873016 2.595999 7.951745 31 C 6.474840 9.976665 12.058188 1.158023 9.281882 32 H 3.328664 4.933889 5.913590 10.941131 2.140854 33 H 3.033946 2.720943 4.204933 9.487108 2.159551 34 H 3.995571 3.302476 3.914498 11.065436 2.200595 35 H 2.751192 5.336746 7.093578 9.271107 2.809733 36 H 4.032198 5.491670 6.787335 11.024444 2.768888 37 H 3.215346 6.409060 7.848839 10.085308 3.494320 38 H 3.797858 2.055204 4.152952 9.740332 1.936727 39 H 5.212505 3.577051 4.908172 11.445808 2.724766 40 H 7.582952 5.776270 5.184070 15.051446 4.715226 41 H 7.523460 5.203272 5.605540 13.909312 4.717900 42 H 6.400238 3.226300 2.155050 13.071914 3.916526 43 H 3.358605 7.323494 8.675097 7.725185 5.770454 44 H 7.265471 2.101903 2.150913 12.360108 4.910857 45 H 4.092397 8.463820 10.134994 5.635983 7.100203 46 H 2.469262 5.932216 8.091657 5.651793 4.804750 47 H 5.842724 9.921731 11.777361 3.488640 8.902048 48 H 4.861377 7.893063 10.094029 3.487858 7.223537 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521167 2.530189 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842074 4.493776 17 C 3.548184 3.661081 1.395485 3.583117 4.888555 18 C 3.670899 4.423691 5.880131 4.269740 2.216338 19 C 4.441380 4.372716 2.449588 4.855468 5.829070 20 C 4.722698 4.816538 2.436769 4.643058 6.144653 21 C 4.797888 2.528004 3.431155 6.003095 5.393368 22 C 3.914127 4.505150 6.161809 4.777072 2.434757 23 C 5.056732 5.074415 2.789001 5.162722 6.512455 24 C 4.939840 5.570887 7.019271 5.312005 3.585224 25 C 5.598233 3.473736 4.010466 6.515856 6.179949 26 C 6.159175 6.716587 8.316773 6.568970 4.720259 27 C 5.224667 5.822226 7.024052 5.364046 4.127367 28 C 7.354168 7.855844 9.421993 7.643065 5.971360 29 C 6.588017 7.103822 8.298221 6.630999 5.513018 30 C 7.537123 8.023621 9.412986 7.668824 6.301246 31 C 8.921036 9.361507 10.721544 8.980809 7.721405 32 H 1.095026 2.807072 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189102 2.641987 34 H 2.721570 1.089888 2.897707 4.203727 3.032331 35 H 2.160379 4.171545 3.510876 1.090479 2.737330 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697350 4.010397 1.092020 2.722554 38 H 3.227402 2.449600 2.686445 3.765760 3.750080 39 H 3.734352 3.917315 2.133453 3.576363 4.908113 40 H 5.159647 5.044413 3.426063 5.647465 6.479543 41 H 5.603603 5.735983 3.423553 5.339178 6.998874 42 H 4.941878 2.860904 3.751955 6.230077 5.527926 43 H 4.948928 5.362877 7.158446 5.825840 3.494337 44 H 6.457745 4.456822 4.797721 7.243017 7.037704 45 H 6.334184 6.887173 8.583435 6.863119 4.839227 46 H 4.579989 5.212773 6.172632 4.622241 3.727303 47 H 8.291490 8.764131 10.409933 8.611915 6.866476 48 H 7.059683 7.540744 8.549410 6.971556 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633798 6.767490 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401592 4.185877 6.868517 4.128883 4.805684 22 C 6.651422 7.246889 1.368359 8.006973 8.521082 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745738 1.475051 9.257618 9.116917 25 C 4.533782 4.154343 7.383650 5.130485 4.786737 26 C 9.125235 9.106566 2.508086 10.486771 10.473628 27 C 8.098384 7.515917 2.484279 9.394697 8.888348 28 C 10.321107 10.100869 3.778926 11.674089 11.479338 29 C 9.421822 8.687404 3.763702 10.699801 10.047171 30 C 10.453325 9.913219 4.266680 11.770254 11.286017 31 C 11.807308 11.138918 5.704639 13.108804 12.500372 32 H 2.765816 3.845695 4.315069 3.985491 4.810488 33 H 4.123062 4.471047 3.658263 5.449167 5.722675 34 H 2.942115 4.210390 4.678869 4.230085 5.210253 35 H 4.552813 3.775099 4.070737 5.569219 4.934518 36 H 3.383037 2.957981 5.335181 4.158131 3.802936 37 H 4.575416 4.589129 4.290362 5.533033 5.540172 38 H 3.962987 2.852511 4.917307 5.013086 4.166521 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655855 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334847 4.694006 7.093374 3.997019 5.205267 43 H 7.566878 8.281935 2.213608 8.913890 9.544527 44 H 5.408053 4.673712 8.124515 5.877142 5.189395 45 H 9.248782 9.498290 2.735456 10.613615 10.840181 46 H 7.329488 6.550652 2.673134 8.580921 7.912131 47 H 11.257251 11.134352 4.655281 12.619149 12.511492 48 H 9.760959 8.771232 4.633783 10.983294 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836458 0.000000 23 C 4.756796 8.825571 0.000000 24 C 7.932651 2.536754 9.768172 0.000000 25 C 2.091380 7.701573 5.218119 8.161539 0.000000 26 C 9.016658 3.022850 11.071966 1.401331 9.327128 27 C 8.097743 3.766678 9.713787 1.400830 7.978432 28 C 10.092621 4.404630 12.174689 2.421930 10.200861 29 C 9.278292 4.948052 10.948610 2.421955 8.979521 30 C 10.209955 5.203197 12.118234 2.791769 10.042126 31 C 11.472132 6.616984 13.395280 4.229745 11.160852 32 H 4.769921 4.230657 4.837881 5.697189 5.924889 33 H 3.245933 3.816532 6.102167 4.690352 3.888578 34 H 2.642889 4.443039 5.188461 5.969776 4.134628 35 H 6.321162 4.869411 5.695652 4.862483 6.510624 36 H 5.984895 5.798558 4.303502 6.374878 6.461491 37 H 6.875303 4.678246 5.931030 5.331023 7.535739 38 H 3.771041 5.621904 5.057839 5.622006 3.251372 39 H 4.681274 7.217050 3.372359 7.354221 4.239326 40 H 4.580746 8.523520 2.163012 9.986185 5.828820 41 H 5.642704 9.388622 2.141469 9.781379 5.301369 42 H 1.081183 6.860291 4.882268 8.271652 3.152297 43 H 7.556081 1.079913 9.796084 2.941719 8.487489 44 H 3.135697 8.551152 5.751595 8.773848 1.080495 45 H 9.161693 2.727303 11.317064 2.161939 9.694107 46 H 7.452128 4.030746 8.802838 2.146602 7.216441 47 H 10.967281 5.068588 13.169406 3.406317 11.137818 48 H 9.607214 5.890281 11.100390 3.406658 9.083326 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152138 8.075716 7.531144 8.391602 33 H 5.790983 4.968529 6.890019 6.212720 7.070276 34 H 7.000872 6.436889 8.233020 7.758063 8.565591 35 H 6.182785 4.661267 7.123082 5.844545 6.977062 36 H 7.650673 6.348493 8.708106 7.583901 8.677952 37 H 6.461634 5.534640 7.555182 6.775330 7.690775 38 H 6.961049 5.265412 7.823489 6.355147 7.558984 39 H 8.745035 6.945288 9.631408 8.024844 9.310722 40 H 11.157117 10.229992 12.392807 11.561930 12.577258 41 H 11.162612 9.422461 12.094651 10.502271 11.793799 42 H 9.285888 8.598190 10.441516 9.833466 10.689219 43 H 2.916431 4.304150 4.247114 5.302381 5.277113 44 H 9.946129 8.446739 10.719024 9.338830 10.440334 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395810 3.329843 0.000000 34 H 9.944225 2.562705 1.782589 0.000000 35 H 8.225649 3.061660 4.268073 4.699100 0.000000 36 H 9.962455 2.502749 4.747442 4.522412 1.777525 37 H 9.003379 2.488263 4.908820 4.831633 1.774765 38 H 8.739336 4.038689 2.567068 3.506802 3.449899 39 H 10.467705 4.299871 4.513669 4.670836 3.444443 40 H 13.942300 4.520553 6.127526 4.696454 6.455541 41 H 12.944057 5.784579 6.577340 6.217742 5.485605 42 H 11.998119 4.678513 3.636791 2.534849 6.707007 43 H 6.619225 5.166829 4.631536 5.204881 5.932005 44 H 11.470912 6.865016 4.778154 5.186414 7.124646 45 H 4.587410 6.826089 5.996150 7.005283 6.638257 46 H 4.600929 5.591826 4.464458 5.936740 3.820807 47 H 2.674192 8.951258 7.785059 9.073327 8.137832 48 H 2.673170 8.067466 6.698092 8.297829 6.072969 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800757 0.000000 39 H 3.093391 4.631367 2.391058 0.000000 40 H 4.977877 6.202301 5.988741 4.955757 0.000000 41 H 4.459633 6.229442 4.725965 2.502005 4.297544 42 H 6.205828 6.991669 4.582244 5.346688 4.211647 43 H 6.842898 5.655463 6.600189 8.272007 9.364262 44 H 7.148122 8.296827 3.768506 4.600380 6.604101 45 H 7.950589 6.661337 7.481486 9.248912 11.196138 46 H 5.532118 4.945117 4.343759 5.923246 9.467850 47 H 9.688499 8.460760 8.857908 10.691075 13.300752 48 H 7.839229 7.199030 6.447362 8.003404 11.901984 41 42 43 44 45 41 H 0.000000 42 H 6.128411 0.000000 43 H 10.430953 7.511381 0.000000 44 H 5.504403 4.168697 9.340376 0.000000 45 H 11.600742 9.309128 2.267583 10.392410 0.000000 46 H 8.400493 8.019933 4.773714 7.653167 4.295278 47 H 13.147825 11.269390 4.703296 11.666461 2.461430 48 H 10.446686 10.252943 6.322229 9.328089 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7551957397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000803 -0.000003164 -0.000002000 2 9 0.000000506 -0.000002412 -0.000000170 3 9 -0.000000231 0.000001273 0.000000526 4 8 -0.000000281 0.000001417 0.000000681 5 7 0.000000161 -0.000001179 0.000003193 6 7 0.000000076 -0.000000178 -0.000001596 7 7 -0.000000409 0.000000184 0.000003839 8 7 0.000000028 -0.000001242 0.000005314 9 7 -0.000000443 0.000002769 -0.000000965 10 6 -0.000000076 0.000000030 0.000000163 11 6 0.000000234 -0.000000466 -0.000001594 12 6 0.000000155 -0.000001487 0.000001462 13 6 0.000000005 0.000000341 0.000000359 14 6 -0.000000022 0.000001057 -0.000002730 15 6 0.000000223 -0.000001114 -0.000001600 16 6 0.000000084 -0.000000888 0.000000029 17 6 -0.000000404 0.000001907 0.000000592 18 6 0.000000399 -0.000001155 -0.000001539 19 6 0.000000153 -0.000000601 0.000000197 20 6 -0.000000461 0.000002249 0.000000677 21 6 -0.000000012 -0.000001884 0.000003788 22 6 0.000000568 -0.000002746 -0.000001917 23 6 -0.000000283 0.000000988 0.000000419 24 6 0.000000150 -0.000000324 -0.000001504 25 6 -0.000000370 0.000000144 0.000005200 26 6 0.000000389 -0.000001153 -0.000001907 27 6 -0.000000116 0.000001385 -0.000001061 28 6 0.000000216 -0.000000333 -0.000001962 29 6 -0.000000222 0.000002166 -0.000000778 30 6 -0.000000125 0.000001297 -0.000001251 31 6 -0.000000571 0.000002013 -0.000000943 32 1 0.000000387 -0.000001417 -0.000001937 33 1 0.000000188 -0.000001433 0.000001564 34 1 0.000000442 -0.000002566 0.000001027 35 1 -0.000000237 0.000001998 -0.000002403 36 1 -0.000000126 0.000001481 -0.000002736 37 1 0.000000116 0.000000652 -0.000004029 38 1 -0.000000437 0.000001529 0.000001857 39 1 -0.000000614 0.000002907 0.000000762 40 1 0.000000289 -0.000001596 -0.000000048 41 1 -0.000000711 0.000003476 0.000000903 42 1 0.000000450 -0.000003133 0.000003406 43 1 0.000000822 -0.000003748 -0.000001997 44 1 -0.000000576 0.000001022 0.000006178 45 1 0.000000600 -0.000002433 -0.000002326 46 1 -0.000000359 0.000001999 -0.000000688 47 1 0.000000281 -0.000001042 -0.000002071 48 1 -0.000000639 0.000003412 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000073 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -5.82D-11 DEPred=-3.04D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.35546832D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30698 0.69302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56105 0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 -0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 -0.00000 0.00000 0.00000 1.79201 A9 1.87170 -0.00000 0.00000 -0.00000 0.00000 1.87170 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94091 -0.00000 0.00000 -0.00000 -0.00000 1.94091 A16 1.94873 0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 -0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 -0.00000 0.00000 0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.771409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551639 2.612940 2 9 0 -3.555105 -0.922811 1.741021 3 9 0 -6.939253 -0.986342 -1.489700 4 8 0 -0.783661 0.305900 -1.222778 5 7 0 -2.202667 2.004551 0.783899 6 7 0 1.568934 -1.037424 0.238783 7 7 0 -1.993815 2.742335 -0.326035 8 7 0 -3.828357 3.466527 0.764716 9 7 0 8.696020 0.782049 -1.730445 10 6 0 -1.506524 -0.179906 -0.117322 11 6 0 -0.867711 -1.538435 0.290342 12 6 0 -1.386798 0.833842 1.046049 13 6 0 -2.976339 -0.397636 -0.489752 14 6 0 -0.783182 -2.491320 -0.904678 15 6 0 0.498404 -1.350267 0.899352 16 6 0 -3.934560 -0.763543 0.453683 17 6 0 -3.420670 -0.238467 -1.802997 18 6 0 2.668657 -0.933049 1.066939 19 6 0 -5.270123 -0.967437 0.153959 20 6 0 -4.752576 -0.434094 -2.157534 21 6 0 -3.305253 2.438812 1.412661 22 6 0 2.415550 -1.174312 2.389866 23 6 0 -5.652257 -0.795299 -1.167876 24 6 0 3.973397 -0.574190 0.479869 25 6 0 -2.992467 3.607959 -0.292957 26 6 0 5.157648 -0.666659 1.223326 27 6 0 4.033525 -0.131404 -0.847779 28 6 0 6.374793 -0.316695 0.660803 29 6 0 5.246259 0.219565 -1.421615 30 6 0 6.420272 0.128624 -0.665916 31 6 0 7.680873 0.490563 -1.255546 32 1 0 -1.519939 -1.970050 1.056756 33 1 0 -0.342304 1.143735 1.130167 34 1 0 -1.717415 0.407338 1.992961 35 1 0 -0.124242 -2.073182 -1.666322 36 1 0 -1.773020 -2.650712 -1.338323 37 1 0 -0.383648 -3.455789 -0.584243 38 1 0 -1.025751 1.241047 -1.342335 39 1 0 -2.695433 0.037639 -2.559354 40 1 0 -5.980282 -1.247159 0.921823 41 1 0 -5.094462 -0.311542 -3.178033 42 1 0 -3.673171 1.985839 2.322830 43 1 0 3.094751 -1.143870 3.228896 44 1 0 -3.114157 4.364726 -1.054511 45 1 0 5.135031 -1.025827 2.246394 46 1 0 3.116506 -0.064159 -1.421053 47 1 0 7.289143 -0.391437 1.238432 48 1 0 5.289840 0.564425 -2.448587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444222 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531803 4.239662 6.295431 0.000000 5 N 4.975171 3.363721 6.045654 2.987599 0.000000 6 N 2.561260 5.340939 8.682137 3.078210 4.876037 7 N 5.885875 4.488167 6.301944 2.864408 1.349036 8 N 7.044479 4.504900 5.881165 4.817662 2.186460 9 N 9.345423 12.847089 15.736801 9.505198 11.251570 10 C 3.802650 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115373 6.351139 2.387083 3.818174 12 C 3.569612 2.875825 6.369682 2.406257 1.450836 13 C 4.989716 2.363710 4.129305 2.416635 2.826881 14 C 3.953381 4.140471 6.364308 2.815249 5.007902 15 C 1.744671 4.161979 7.820406 2.981612 4.308586 16 C 5.224511 1.351514 3.585325 3.725909 3.281895 17 C 6.219245 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260169 9.942393 4.323921 5.695560 19 C 6.535729 2.337101 2.342641 4.862626 4.317270 20 C 7.373146 4.107494 2.352134 4.144110 4.593588 21 C 5.819570 3.386850 5.775927 4.225314 1.341499 22 C 1.715362 6.011071 10.129102 5.047491 5.832000 23 C 7.479771 3.588312 1.340308 4.991882 4.852655 24 C 3.981171 7.641360 11.096621 5.128661 6.699709 25 C 7.008939 4.998150 6.173889 4.080072 2.086701 26 C 4.698799 8.731878 12.401521 6.498341 7.842366 27 C 4.972761 8.057017 11.024737 4.851508 6.790785 28 C 6.074041 10.006854 13.503218 7.428254 8.886853 29 C 6.290231 9.421852 12.245225 6.033814 7.971008 30 C 6.756129 10.315378 13.431257 7.227598 8.942939 31 C 8.189864 11.714275 14.696399 8.466611 10.204698 32 H 2.789598 2.388898 6.068038 3.304289 4.042032 33 H 3.266869 3.868571 7.410847 2.536358 2.078907 34 H 3.216424 2.282515 6.429530 3.350099 2.061162 35 H 4.400105 4.970329 6.903390 2.508305 5.191468 36 H 4.818936 3.955228 5.429825 3.119893 5.134189 37 H 3.892192 4.677710 7.063567 3.836410 5.915738 38 H 5.159650 4.537290 6.320797 0.973346 2.547340 39 H 6.418620 4.489401 4.494741 2.348036 3.910102 40 H 6.953086 2.580265 2.608275 5.832339 4.986283 41 H 8.325529 5.190410 2.590189 4.773601 5.424359 42 H 5.676756 2.968616 5.834083 4.872658 2.128624 43 H 2.451553 6.817861 11.089238 6.079581 6.629721 44 H 7.964954 5.997289 6.592016 4.683332 3.127458 45 H 4.424565 8.705428 12.639156 6.988530 8.072415 46 H 4.904316 7.432792 10.098189 3.922697 6.118413 47 H 6.775133 10.868886 14.499789 8.468412 9.800093 48 H 7.116331 9.899381 12.364265 6.201359 8.286169 6 7 8 9 10 6 N 0.000000 7 N 5.224823 0.000000 8 N 7.049321 2.253827 0.000000 9 N 7.614703 10.958451 13.049607 0.000000 10 C 3.212567 2.969934 4.411958 10.373978 0.000000 11 C 2.488154 4.469118 5.834388 10.046551 1.555593 12 C 3.590218 2.427639 3.601582 10.458241 1.547724 13 C 4.647536 3.294173 4.151070 11.797243 1.531818 14 C 2.992284 5.402925 6.896079 10.062411 2.546720 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514494 4.082356 4.242818 12.910880 2.561648 17 C 5.450077 3.619739 4.526183 12.159806 2.551252 18 C 1.380626 6.098153 7.852311 6.862654 4.404752 19 C 6.839941 4.972625 4.702313 14.200874 3.854669 20 C 6.787329 4.588557 4.960703 13.510224 3.842386 21 C 6.100812 2.198877 1.322750 12.516170 3.526182 22 C 2.315741 6.492976 7.947633 7.761998 4.759989 23 C 7.360904 5.158270 5.022418 14.445676 4.320819 24 C 2.460518 6.874331 8.790671 5.387768 5.526448 25 C 6.532129 1.322008 1.355502 12.110857 4.072689 26 C 3.739741 8.072495 9.901607 4.831520 6.815090 27 C 2.841777 6.697717 8.795136 4.832428 5.588207 28 C 4.877892 8.964659 10.882455 3.509046 7.920817 29 C 4.226069 7.744890 9.882887 3.508934 6.889182 30 C 5.070861 8.817248 10.873026 2.595999 7.951745 31 C 6.474840 9.976675 12.058199 1.158023 9.281882 32 H 3.328664 4.933887 5.913582 10.941131 2.140853 33 H 3.033950 2.720943 4.204935 9.487108 2.159551 34 H 3.995569 3.302476 3.914498 11.065432 2.200596 35 H 2.751193 5.336747 7.093574 9.271110 2.809733 36 H 4.032197 5.491669 6.787326 11.024446 2.768889 37 H 3.215344 6.409060 7.848832 10.085308 3.494320 38 H 3.797862 2.055207 4.152953 9.740336 1.936726 39 H 5.212500 3.577060 4.908179 11.445805 2.724766 40 H 7.582954 5.776256 5.184043 15.051447 4.715226 41 H 7.523455 5.203275 5.605542 13.909308 4.717900 42 H 6.400237 3.226300 2.155050 13.071918 3.916523 43 H 3.358605 7.323498 8.675100 7.725183 5.770453 44 H 7.265478 2.101903 2.150914 12.360127 4.910854 45 H 4.092393 8.463857 10.135034 5.635983 7.100210 46 H 2.469267 5.932187 8.091628 5.651793 4.804739 47 H 5.842722 9.921764 11.777398 3.488639 8.902055 48 H 4.861380 7.893044 10.094009 3.487858 7.223530 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530754 3.902100 3.060328 0.000000 15 C 1.507505 2.888916 3.861470 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842075 4.493778 17 C 3.548180 3.661085 1.395485 3.583109 4.888551 18 C 3.670899 4.423692 5.880131 4.269740 2.216338 19 C 4.441381 4.372716 2.449588 4.855468 5.829071 20 C 4.722694 4.816541 2.436769 4.643050 6.144650 21 C 4.797885 2.528004 3.431151 6.003091 5.393367 22 C 3.914127 4.505150 6.161809 4.777072 2.434757 23 C 5.056731 5.074417 2.789001 5.162717 6.512454 24 C 4.939840 5.570889 7.019271 5.312005 3.585224 25 C 5.598231 3.473736 4.010459 6.515853 6.179950 26 C 6.159173 6.716599 8.316775 6.568961 4.720258 27 C 5.224669 5.822214 7.024048 5.364057 4.127369 28 C 7.354166 7.855854 9.421995 7.643058 5.971358 29 C 6.588019 7.103812 8.298218 6.631009 5.513019 30 C 7.537123 8.023621 9.412985 7.668824 6.301246 31 C 8.921036 9.361507 10.721543 8.980810 7.721405 32 H 1.095026 2.807072 2.642967 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189103 2.641990 34 H 2.721569 1.089888 2.897712 4.203727 3.032328 35 H 2.160379 4.171545 3.510873 1.090479 2.737331 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697350 4.010396 1.092020 2.722553 38 H 3.227403 2.449602 2.686442 3.765760 3.750082 39 H 3.734347 3.917320 2.133454 3.576352 4.908108 40 H 5.159650 5.044412 3.426063 5.647467 6.479545 41 H 5.603598 5.735987 3.423553 5.339167 6.998869 42 H 4.941873 2.860904 3.751952 6.230072 5.527923 43 H 4.948928 5.362876 7.158445 5.825841 3.494337 44 H 6.457743 4.456822 4.797712 7.243014 7.037707 45 H 6.334178 6.887194 8.583439 6.863102 4.839224 46 H 4.579995 5.212748 6.172624 4.622264 3.727306 47 H 8.291487 8.764147 10.409937 8.611903 6.866474 48 H 7.059688 7.540726 8.549404 6.971573 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767487 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401579 4.185881 6.868520 4.128871 4.805687 22 C 6.651424 7.246887 1.368359 8.006975 8.521080 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745735 1.475051 9.257619 9.116914 25 C 4.533766 4.154343 7.383658 5.130468 4.786734 26 C 9.125239 9.106565 2.508086 10.486773 10.473626 27 C 8.098381 7.515911 2.484279 9.394695 8.888343 28 C 10.321111 10.100868 3.778926 11.674092 11.479336 29 C 9.421820 8.687399 3.763702 10.699799 10.047166 30 C 10.453326 9.913216 4.266679 11.770254 11.286014 31 C 11.807308 11.138915 5.704639 13.108804 12.500369 32 H 2.765819 3.845692 4.315068 3.985493 4.810485 33 H 4.123062 4.471047 3.658267 5.449167 5.722676 34 H 2.942120 4.210396 4.678866 4.230090 5.210261 35 H 4.552813 3.775089 4.070738 5.569218 4.934509 36 H 3.383038 2.957972 5.335180 4.158130 3.802927 37 H 4.575419 4.589121 4.290360 5.533035 5.540164 38 H 3.962983 2.852509 4.917311 5.013082 4.166518 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334836 4.694011 7.093374 3.997010 5.205271 43 H 7.566880 8.281933 2.213608 8.913892 9.544525 44 H 5.408036 4.673710 8.124525 5.877121 5.189388 45 H 9.248788 9.498290 2.735456 10.613619 10.840180 46 H 7.329482 6.550644 2.673134 8.580916 7.912124 47 H 11.257256 11.134352 4.655281 12.619153 12.511491 48 H 9.760954 8.771226 4.633783 10.983290 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836460 0.000000 23 C 4.756792 8.825570 0.000000 24 C 7.932655 2.536754 9.768171 0.000000 25 C 2.091380 7.701578 5.218107 8.161550 0.000000 26 C 9.016678 3.022851 11.071967 1.401331 9.327157 27 C 8.097731 3.766676 9.713783 1.400830 7.978422 28 C 10.092641 4.404630 12.174689 2.421930 10.200889 29 C 9.278282 4.948050 10.948606 2.421955 8.979515 30 C 10.209960 5.203196 12.118233 2.791768 10.042138 31 C 11.472138 6.616982 13.395278 4.229745 11.160865 32 H 4.769914 4.230657 4.837880 5.697189 5.924884 33 H 3.245935 3.816536 6.102168 4.690355 3.888579 34 H 2.642889 4.443034 5.188469 5.969773 4.134629 35 H 6.321159 4.869412 5.695646 4.862485 6.510623 36 H 5.984889 5.798558 4.303497 6.374878 6.461486 37 H 6.875298 4.678245 5.931027 5.331021 7.535736 38 H 3.771044 5.621907 5.057835 5.622010 3.251375 39 H 4.681283 7.217046 3.372359 7.354217 4.239335 40 H 4.580730 8.523523 2.163012 9.986187 5.828799 41 H 5.642711 9.388618 2.141469 9.781375 5.301371 42 H 1.081183 6.860289 4.882267 8.271654 3.152297 43 H 7.556082 1.079913 9.796084 2.941718 8.487494 44 H 3.135697 8.551159 5.751579 8.773861 1.080495 45 H 9.161726 2.727307 11.317065 2.161939 9.694148 46 H 7.452099 4.030742 8.802833 2.146602 7.216412 47 H 10.967310 5.068590 13.169407 3.406316 11.137856 48 H 9.607194 5.890278 11.100385 3.406658 9.083306 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152140 8.075714 7.531147 8.391602 33 H 5.791000 4.968513 6.890033 6.212706 7.070276 34 H 7.000879 6.436875 8.233025 7.758050 8.565586 35 H 6.182777 4.661281 7.123076 5.844557 6.977064 36 H 7.650665 6.348505 8.708099 7.583911 8.677954 37 H 6.461619 5.534655 7.555169 6.775343 7.690775 38 H 6.961062 5.265404 7.823502 6.355141 7.558987 39 H 8.745032 6.945282 9.631405 8.024838 9.310718 40 H 11.157122 10.229991 12.392811 11.561929 12.577259 41 H 11.162608 9.422455 12.094647 10.502265 11.793794 42 H 9.285905 8.598176 10.441531 9.833454 10.689221 43 H 2.916434 4.304145 4.247116 5.302377 5.277111 44 H 9.946162 8.446731 10.719057 9.338826 10.440350 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395810 3.329845 0.000000 34 H 9.944221 2.562704 1.782589 0.000000 35 H 8.225651 3.061660 4.268074 4.699099 0.000000 36 H 9.962457 2.502749 4.747443 4.522412 1.777525 37 H 9.003379 2.488263 4.908822 4.831632 1.774765 38 H 8.739339 4.038688 2.567067 3.506803 3.449898 39 H 10.467702 4.299867 4.513671 4.670842 3.444430 40 H 13.942301 4.520557 6.127526 4.696459 6.455541 41 H 12.944052 5.784574 6.577341 6.217750 5.485593 42 H 11.998122 4.678505 3.636792 2.534849 6.707003 43 H 6.619222 5.166830 4.631539 5.204875 5.932006 44 H 11.470929 6.865010 4.778155 5.186414 7.124645 45 H 4.587410 6.826083 5.996179 7.005298 6.638241 46 H 4.600929 5.591832 4.464426 5.936716 3.820835 47 H 2.674192 8.951254 7.785080 9.073338 8.137822 48 H 2.673170 8.067470 6.698069 8.297810 6.072988 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800757 0.000000 39 H 3.093379 4.631356 2.391059 0.000000 40 H 4.977878 6.202305 5.988736 4.955757 0.000000 41 H 4.459622 6.229430 4.725963 2.502005 4.297544 42 H 6.205821 6.991663 4.582246 5.346697 4.211633 43 H 6.842898 5.655463 6.600191 8.272003 9.364266 44 H 7.148116 8.296824 3.768508 4.600387 6.604076 45 H 7.950573 6.661309 7.481505 9.248910 11.196144 46 H 5.532139 4.945148 4.343737 5.923236 9.467846 47 H 9.688488 8.460741 8.857925 10.691074 13.300757 48 H 7.839246 7.199053 6.447348 8.003397 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128419 0.000000 43 H 10.430950 7.511378 0.000000 44 H 5.504402 4.168697 9.340382 0.000000 45 H 11.600738 9.309156 2.267595 10.392455 0.000000 46 H 8.400486 8.019904 4.773707 7.653139 4.295278 47 H 13.147822 11.269414 4.703300 11.666505 2.461430 48 H 10.446680 10.252922 6.322223 9.328070 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617516 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555714422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000663 -0.000003096 -0.000002034 2 9 0.000000496 -0.000002433 -0.000000223 3 9 -0.000000319 0.000001292 0.000000504 4 8 -0.000000236 0.000001478 0.000000628 5 7 -0.000000070 -0.000001106 0.000003086 6 7 0.000000090 -0.000000163 -0.000001444 7 7 0.000000050 0.000000466 0.000004148 8 7 0.000000251 -0.000000827 0.000005553 9 7 -0.000000493 0.000002768 -0.000000937 10 6 -0.000000012 0.000000032 0.000000276 11 6 0.000000165 -0.000000369 -0.000001550 12 6 0.000000205 -0.000001363 0.000001399 13 6 -0.000000219 0.000000325 0.000000338 14 6 0.000000003 0.000000934 -0.000002763 15 6 0.000000351 -0.000001174 -0.000001667 16 6 0.000000213 -0.000000850 0.000000087 17 6 -0.000000407 0.000001935 0.000000599 18 6 0.000000278 -0.000000992 -0.000001629 19 6 0.000000082 -0.000000602 0.000000127 20 6 -0.000000503 0.000002244 0.000000662 21 6 0.000000008 -0.000002248 0.000003597 22 6 0.000000708 -0.000002897 -0.000001887 23 6 -0.000000157 0.000000927 0.000000441 24 6 0.000000175 -0.000000346 -0.000001524 25 6 -0.000000813 -0.000000393 0.000004914 26 6 0.000000363 -0.000001076 -0.000001915 27 6 -0.000000192 0.000001303 -0.000001061 28 6 0.000000120 -0.000000379 -0.000001754 29 6 -0.000000308 0.000002097 -0.000000774 30 6 -0.000000154 0.000001319 -0.000001280 31 6 -0.000000320 0.000002048 -0.000001089 32 1 0.000000367 -0.000001435 -0.000001909 33 1 0.000000183 -0.000001468 0.000001591 34 1 0.000000433 -0.000002589 0.000000978 35 1 -0.000000232 0.000002011 -0.000002384 36 1 -0.000000104 0.000001474 -0.000002729 37 1 0.000000116 0.000000665 -0.000004039 38 1 -0.000000412 0.000001533 0.000001866 39 1 -0.000000599 0.000002921 0.000000809 40 1 0.000000312 -0.000001605 -0.000000016 41 1 -0.000000717 0.000003480 0.000000913 42 1 0.000000353 -0.000003127 0.000003400 43 1 0.000000854 -0.000003753 -0.000002018 44 1 -0.000000546 0.000001053 0.000006206 45 1 0.000000593 -0.000002374 -0.000002317 46 1 -0.000000314 0.000001963 -0.000000682 47 1 0.000000316 -0.000000987 -0.000002056 48 1 -0.000000623 0.000003383 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000045 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 3.09D-11 DEPred=-2.77D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.20042492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79576 0.20424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93965 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 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0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.777974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551645 2.612938 2 9 0 -3.555104 -0.922818 1.741020 3 9 0 -6.939255 -0.986346 -1.489698 4 8 0 -0.783662 0.305899 -1.222780 5 7 0 -2.202667 2.004551 0.783897 6 7 0 1.568933 -1.037422 0.238783 7 7 0 -1.993812 2.742335 -0.326037 8 7 0 -3.828347 3.466537 0.764719 9 7 0 8.696020 0.782052 -1.730443 10 6 0 -1.506525 -0.179907 -0.117323 11 6 0 -0.867712 -1.538435 0.290341 12 6 0 -1.386799 0.833841 1.046047 13 6 0 -2.976340 -0.397637 -0.489753 14 6 0 -0.783182 -2.491321 -0.904679 15 6 0 0.498404 -1.350267 0.899351 16 6 0 -3.934560 -0.763547 0.453683 17 6 0 -3.420673 -0.238465 -1.802996 18 6 0 2.668657 -0.933049 1.066939 19 6 0 -5.270123 -0.967443 0.153960 20 6 0 -4.752579 -0.434094 -2.157533 21 6 0 -3.305248 2.438818 1.412661 22 6 0 2.415550 -1.174317 2.389865 23 6 0 -5.652259 -0.795303 -1.167875 24 6 0 3.973396 -0.574189 0.479869 25 6 0 -2.992461 3.607963 -0.292958 26 6 0 5.157647 -0.666654 1.223327 27 6 0 4.033525 -0.131406 -0.847780 28 6 0 6.374792 -0.316690 0.660806 29 6 0 5.246259 0.219563 -1.421615 30 6 0 6.420272 0.128625 -0.665915 31 6 0 7.680872 0.490565 -1.255544 32 1 0 -1.519939 -1.970051 1.056755 33 1 0 -0.342305 1.143732 1.130167 34 1 0 -1.717419 0.407337 1.992958 35 1 0 -0.124240 -2.073184 -1.666322 36 1 0 -1.773020 -2.650712 -1.338324 37 1 0 -0.383649 -3.455791 -0.584243 38 1 0 -1.025751 1.241047 -1.342336 39 1 0 -2.695437 0.037644 -2.559353 40 1 0 -5.980280 -1.247168 0.921824 41 1 0 -5.094466 -0.311540 -3.178031 42 1 0 -3.673168 1.985847 2.322831 43 1 0 3.094751 -1.143879 3.228895 44 1 0 -3.114148 4.364732 -1.054510 45 1 0 5.135029 -1.025818 2.246397 46 1 0 3.116507 -0.064165 -1.421055 47 1 0 7.289142 -0.391428 1.238436 48 1 0 5.289841 0.564419 -2.448588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444221 0.000000 3 F 8.739888 4.679107 0.000000 4 O 4.531806 4.239663 6.295432 0.000000 5 N 4.975176 3.363727 6.045657 2.987598 0.000000 6 N 2.561260 5.340937 8.682137 3.078210 4.876035 7 N 5.885879 4.488174 6.301950 2.864408 1.349036 8 N 7.044483 4.504916 5.881183 4.817664 2.186460 9 N 9.345424 12.847088 15.736804 9.505199 11.251567 10 C 3.802652 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115370 6.351139 2.387083 3.818174 12 C 3.569616 2.875827 6.369682 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826883 14 C 3.953379 4.140468 6.364309 2.815249 5.007903 15 C 1.744671 4.161976 7.820406 2.981613 4.308587 16 C 5.224511 1.351514 3.585325 3.725910 3.281900 17 C 6.219247 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260167 9.942394 4.323923 5.695560 19 C 6.535728 2.337101 2.342641 4.862627 4.317274 20 C 7.373147 4.107494 2.352134 4.144111 4.593588 21 C 5.819575 3.386864 5.775936 4.225315 1.341498 22 C 1.715363 6.011070 10.129102 5.047495 5.832004 23 C 7.479771 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641358 11.096622 5.128662 6.699708 25 C 7.008943 4.998160 6.173900 4.080072 2.086701 26 C 4.698798 8.731876 12.401522 6.498342 7.842363 27 C 4.972762 8.057016 11.024739 4.851510 6.790786 28 C 6.074041 10.006852 13.503219 7.428255 8.886850 29 C 6.290231 9.421852 12.245228 6.033816 7.971008 30 C 6.756129 10.315377 13.431259 7.227599 8.942937 31 C 8.189864 11.714274 14.696401 8.466612 10.204696 32 H 2.789597 2.388893 6.068037 3.304289 4.042033 33 H 3.266871 3.868571 7.410848 2.536359 2.078907 34 H 3.216430 2.282514 6.429526 3.350099 2.061162 35 H 4.400102 4.970326 6.903393 2.508306 5.191469 36 H 4.818934 3.955225 5.429826 3.119893 5.134190 37 H 3.892189 4.677705 7.063566 3.836411 5.915739 38 H 5.159653 4.537292 6.320800 0.973346 2.547339 39 H 6.418623 4.489401 4.494742 2.348036 3.910098 40 H 6.953084 2.580264 2.608275 5.832339 4.986288 41 H 8.325531 5.190410 2.590189 4.773602 5.424358 42 H 5.676761 2.968632 5.834092 4.872660 2.128624 43 H 2.451553 6.817860 11.089239 6.079585 6.629726 44 H 7.964958 5.997300 6.592030 4.683332 3.127457 45 H 4.424565 8.705425 12.639157 6.988530 8.072411 46 H 4.904317 7.432792 10.098191 3.922700 6.118415 47 H 6.775133 10.868883 14.499790 8.468412 9.800089 48 H 7.116332 9.899381 12.364268 6.201361 8.286170 6 7 8 9 10 6 N 0.000000 7 N 5.224819 0.000000 8 N 7.049318 2.253827 0.000000 9 N 7.614703 10.958447 13.049600 0.000000 10 C 3.212567 2.969934 4.411963 10.373979 0.000000 11 C 2.488154 4.469118 5.834393 10.046551 1.555593 12 C 3.590216 2.427639 3.601582 10.458241 1.547724 13 C 4.647537 3.294176 4.151080 11.797244 1.531818 14 C 2.992285 5.402926 6.896085 10.062411 2.546721 15 C 1.296247 4.945918 6.476149 8.869245 2.534385 16 C 5.514493 4.082362 4.242834 12.910880 2.561648 17 C 5.450079 3.619739 4.526191 12.159809 2.551252 18 C 1.380626 6.098151 7.852309 6.862654 4.404752 19 C 6.839940 4.972632 4.702332 14.200875 3.854669 20 C 6.787330 4.588559 4.960714 13.510227 3.842387 21 C 6.100810 2.198877 1.322750 12.516166 3.526185 22 C 2.315741 6.492978 7.947634 7.761998 4.759991 23 C 7.360905 5.158275 5.022435 14.445678 4.320819 24 C 2.460518 6.874328 8.790666 5.387768 5.526449 25 C 6.532126 1.322009 1.355502 12.110851 4.072691 26 C 3.739741 8.072490 9.901600 4.831520 6.815090 27 C 2.841777 6.697716 8.795134 4.832428 5.588208 28 C 4.877893 8.964654 10.882447 3.509046 7.920817 29 C 4.226069 7.744889 9.882883 3.508934 6.889184 30 C 5.070861 8.817245 10.873020 2.595999 7.951746 31 C 6.474840 9.976671 12.058192 1.158023 9.281883 32 H 3.328664 4.933888 5.913588 10.941131 2.140854 33 H 3.033947 2.720944 4.204933 9.487108 2.159551 34 H 3.995569 3.302476 3.914498 11.065434 2.200595 35 H 2.751193 5.336748 7.093580 9.271109 2.809734 36 H 4.032198 5.491670 6.787334 11.024446 2.768888 37 H 3.215347 6.409061 7.848838 10.085310 3.494321 38 H 3.797860 2.055206 4.152954 9.740335 1.936726 39 H 5.212503 3.577057 4.908182 11.445808 2.724766 40 H 7.582952 5.776264 5.184064 15.051446 4.715226 41 H 7.523458 5.203276 5.605551 13.909312 4.717900 42 H 6.400236 3.226300 2.155050 13.071914 3.916527 43 H 3.358605 7.323502 8.675102 7.725183 5.770456 44 H 7.265474 2.101903 2.150913 12.360119 4.910856 45 H 4.092394 8.463850 10.135025 5.635983 7.100210 46 H 2.469267 5.932189 8.091629 5.651793 4.804741 47 H 5.842722 9.921758 11.777388 3.488639 8.902055 48 H 4.861380 7.893043 10.094007 3.487858 7.223531 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842074 4.493777 17 C 3.548182 3.661084 1.395485 3.583112 4.888553 18 C 3.670899 4.423693 5.880131 4.269740 2.216338 19 C 4.441380 4.372716 2.449588 4.855467 5.829070 20 C 4.722695 4.816540 2.436769 4.643053 6.144651 21 C 4.797888 2.528004 3.431157 6.003095 5.393369 22 C 3.914127 4.505153 6.161811 4.777071 2.434757 23 C 5.056731 5.074417 2.789001 5.162718 6.512454 24 C 4.939840 5.570889 7.019272 5.312006 3.585225 25 C 5.598233 3.473736 4.010464 6.515856 6.179950 26 C 6.159173 6.716598 8.316776 6.568963 4.720258 27 C 5.224670 5.822216 7.024050 5.364056 4.127369 28 C 7.354167 7.855853 9.421996 7.643059 5.971359 29 C 6.588019 7.103813 8.298220 6.631009 5.513020 30 C 7.537123 8.023622 9.412986 7.668825 6.301246 31 C 8.921037 9.361508 10.721545 8.980811 7.721405 32 H 1.095026 2.807071 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189103 2.641988 34 H 2.721569 1.089888 2.897709 4.203727 3.032329 35 H 2.160379 4.171546 3.510875 1.090479 2.737330 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697350 4.010396 1.092020 2.722554 38 H 3.227403 2.449601 2.686444 3.765761 3.750082 39 H 3.734349 3.917317 2.133453 3.576357 4.908111 40 H 5.159648 5.044413 3.426063 5.647465 6.479543 41 H 5.603600 5.735986 3.423553 5.339171 6.998871 42 H 4.941878 2.860904 3.751958 6.230077 5.527925 43 H 4.948928 5.362881 7.158447 5.825839 3.494337 44 H 6.457745 4.456822 4.797718 7.243018 7.037707 45 H 6.334179 6.887192 8.583439 6.863104 4.839224 46 H 4.579995 5.212751 6.172626 4.622262 3.727306 47 H 8.291488 8.764145 10.409937 8.611904 6.866474 48 H 7.059687 7.540728 8.549406 6.971572 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767490 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401590 4.185883 6.868519 4.128883 4.805692 22 C 6.651424 7.246890 1.368359 8.006974 8.521082 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745738 1.475051 9.257619 9.116917 25 C 4.533776 4.154346 7.383655 5.130479 4.786740 26 C 9.125238 9.106567 2.508086 10.486773 10.473628 27 C 8.098382 7.515915 2.484279 9.394695 8.888346 28 C 10.321110 10.100870 3.778926 11.674091 11.479338 29 C 9.421820 8.687402 3.763702 10.699800 10.047169 30 C 10.453326 9.913219 4.266679 11.770255 11.286017 31 C 11.807308 11.138918 5.704639 13.108805 12.500372 32 H 2.765817 3.845693 4.315068 3.985491 4.810486 33 H 4.123062 4.471048 3.658266 5.449167 5.722676 34 H 2.942117 4.210393 4.678869 4.230087 5.210257 35 H 4.552813 3.775095 4.070737 5.569219 4.934514 36 H 3.383037 2.957976 5.335180 4.158129 3.802930 37 H 4.575416 4.589124 4.290361 5.533032 5.540166 38 H 3.962985 2.852511 4.917311 5.013085 4.166520 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334847 4.694014 7.093374 3.997022 5.205276 43 H 7.566880 8.281936 2.213608 8.913892 9.544527 44 H 5.408046 4.673715 8.124522 5.877135 5.189397 45 H 9.248787 9.498292 2.735456 10.613618 10.840181 46 H 7.329484 6.550648 2.673134 8.580917 7.912128 47 H 11.257255 11.134354 4.655281 12.619152 12.511493 48 H 9.760955 8.771230 4.633783 10.983291 10.096135 21 22 23 24 25 21 C 0.000000 22 C 6.836462 0.000000 23 C 4.756801 8.825571 0.000000 24 C 7.932653 2.536754 9.768172 0.000000 25 C 2.091380 7.701580 5.218117 8.161546 0.000000 26 C 9.016673 3.022851 11.071967 1.401331 9.327150 27 C 8.097731 3.766677 9.713785 1.400830 7.978420 28 C 10.092635 4.404630 12.174690 2.421930 10.200882 29 C 9.278281 4.948050 10.948609 2.421955 8.979512 30 C 10.209957 5.203196 12.118234 2.791769 10.042133 31 C 11.472134 6.616983 13.395280 4.229745 11.160860 32 H 4.769919 4.230656 4.837879 5.697189 5.924887 33 H 3.245933 3.816538 6.102168 4.690354 3.888579 34 H 2.642889 4.443040 5.188465 5.969775 4.134628 35 H 6.321163 4.869410 5.695649 4.862484 6.510626 36 H 5.984895 5.798557 4.303498 6.374878 6.461490 37 H 6.875302 4.678243 5.931026 5.331023 7.535739 38 H 3.771043 5.621909 5.057838 5.622009 3.251374 39 H 4.681282 7.217050 3.372359 7.354220 4.239334 40 H 4.580743 8.523522 2.163012 9.986186 5.828812 41 H 5.642714 9.388621 2.141469 9.781378 5.301375 42 H 1.081183 6.860292 4.882276 8.271652 3.152296 43 H 7.556085 1.079913 9.796085 2.941718 8.487497 44 H 3.135697 8.551160 5.751592 8.773856 1.080495 45 H 9.161719 2.727306 11.317065 2.161939 9.694140 46 H 7.452101 4.030744 8.802836 2.146602 7.216413 47 H 10.967304 5.068589 13.169407 3.406316 11.137848 48 H 9.607194 5.890279 11.100388 3.406658 9.083305 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152140 8.075714 7.531147 8.391602 33 H 5.790997 4.968515 6.890031 6.212708 7.070277 34 H 7.000880 6.436878 8.233027 7.758053 8.565589 35 H 6.182777 4.661279 7.123076 5.844556 6.977064 36 H 7.650666 6.348504 8.708100 7.583910 8.677954 37 H 6.461622 5.534655 7.555172 6.775344 7.690777 38 H 6.961060 5.265405 7.823500 6.355142 7.558987 39 H 8.745035 6.945286 9.631409 8.024842 9.310722 40 H 11.157120 10.229991 12.392810 11.561929 12.577258 41 H 11.162611 9.422459 12.094651 10.502270 11.793798 42 H 9.285901 8.598177 10.441527 9.833454 10.689219 43 H 2.916433 4.304146 4.247115 5.302378 5.277111 44 H 9.946154 8.446728 10.719048 9.338822 10.440343 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395810 3.329843 0.000000 34 H 9.944223 2.562703 1.782589 0.000000 35 H 8.225651 3.061660 4.268074 4.699099 0.000000 36 H 9.962457 2.502750 4.747442 4.522411 1.777525 37 H 9.003381 2.488263 4.908821 4.831632 1.774765 38 H 8.739339 4.038688 2.567068 3.506802 3.449900 39 H 10.467705 4.299869 4.513671 4.670839 3.444438 40 H 13.942300 4.520554 6.127526 4.696456 6.455541 41 H 12.944057 5.784576 6.577342 6.217746 5.485599 42 H 11.998119 4.678511 3.636791 2.534849 6.707008 43 H 6.619222 5.166829 4.631542 5.204882 5.932004 44 H 11.470921 6.865013 4.778155 5.186414 7.124648 45 H 4.587410 6.826084 5.996174 7.005299 6.638242 46 H 4.600929 5.591831 4.464430 5.936720 3.820832 47 H 2.674192 8.951255 7.785077 9.073338 8.137822 48 H 2.673170 8.067470 6.698072 8.297813 6.072987 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800758 0.000000 39 H 3.093384 4.631362 2.391059 0.000000 40 H 4.977876 6.202301 5.988739 4.955757 0.000000 41 H 4.459625 6.229434 4.725965 2.502005 4.297544 42 H 6.205828 6.991668 4.582247 5.346697 4.211647 43 H 6.842897 5.655460 6.600194 8.272007 9.364264 44 H 7.148121 8.296827 3.768508 4.600387 6.604092 45 H 7.950575 6.661314 7.481503 9.248913 11.196142 46 H 5.532137 4.945147 4.343740 5.923241 9.467847 47 H 9.688489 8.460744 8.857923 10.691077 13.300755 48 H 7.839245 7.199053 6.447350 8.003401 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.128422 0.000000 43 H 10.430953 7.511382 0.000000 44 H 5.504409 4.168696 9.340385 0.000000 45 H 11.600741 9.309151 2.267592 10.392446 0.000000 46 H 8.400490 8.019907 4.773709 7.653139 4.295278 47 H 13.147825 11.269409 4.703299 11.666494 2.461430 48 H 10.446685 10.252922 6.322224 9.328068 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550385881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2528 2090. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2837 2644. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003081 -0.000001934 2 9 0.000000459 -0.000002406 -0.000000208 3 9 -0.000000257 0.000001266 0.000000512 4 8 -0.000000303 0.000001430 0.000000685 5 7 0.000000112 -0.000001091 0.000003140 6 7 0.000000091 -0.000000157 -0.000001540 7 7 -0.000000331 0.000000199 0.000004013 8 7 -0.000000271 -0.000001428 0.000005114 9 7 -0.000000483 0.000002740 -0.000000957 10 6 -0.000000120 0.000000050 0.000000223 11 6 0.000000177 -0.000000447 -0.000001585 12 6 0.000000138 -0.000001399 0.000001496 13 6 -0.000000060 0.000000341 0.000000324 14 6 -0.000000022 0.000001039 -0.000002756 15 6 0.000000386 -0.000001148 -0.000001669 16 6 0.000000155 -0.000000877 0.000000043 17 6 -0.000000348 0.000001887 0.000000651 18 6 0.000000279 -0.000001156 -0.000001682 19 6 0.000000181 -0.000000608 0.000000226 20 6 -0.000000456 0.000002256 0.000000663 21 6 0.000000204 -0.000002044 0.000003880 22 6 0.000000615 -0.000002801 -0.000001888 23 6 -0.000000275 0.000001007 0.000000428 24 6 0.000000171 -0.000000297 -0.000001506 25 6 -0.000000198 0.000000247 0.000005202 26 6 0.000000346 -0.000001151 -0.000001888 27 6 -0.000000173 0.000001343 -0.000001022 28 6 0.000000187 -0.000000356 -0.000001783 29 6 -0.000000351 0.000002127 -0.000000848 30 6 -0.000000204 0.000001282 -0.000001228 31 6 -0.000000294 0.000002100 -0.000001063 32 1 0.000000379 -0.000001411 -0.000001945 33 1 0.000000179 -0.000001444 0.000001558 34 1 0.000000462 -0.000002570 0.000001005 35 1 -0.000000231 0.000002008 -0.000002405 36 1 -0.000000117 0.000001476 -0.000002728 37 1 0.000000124 0.000000667 -0.000004025 38 1 -0.000000419 0.000001517 0.000001844 39 1 -0.000000610 0.000002899 0.000000760 40 1 0.000000282 -0.000001593 -0.000000043 41 1 -0.000000718 0.000003472 0.000000898 42 1 0.000000394 -0.000003144 0.000003385 43 1 0.000000826 -0.000003737 -0.000001989 44 1 -0.000000593 0.000001032 0.000006150 45 1 0.000000599 -0.000002388 -0.000002344 46 1 -0.000000338 0.000001968 -0.000000682 47 1 0.000000316 -0.000001008 -0.000002065 48 1 -0.000000620 0.000003388 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006150 RMS 0.000001692 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 0.000000050 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= -1.23D-11 DEPred=-4.78D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.03907416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93965 -0.00000 0.00000 0.00000 0.00000 2.93965 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 0.00000 0.00000 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1.05718 -0.00000 0.00000 -0.00000 -0.00000 1.05718 D12 3.12665 0.00000 0.00000 -0.00000 -0.00000 3.12665 D13 1.96620 -0.00000 0.00000 -0.00002 -0.00002 1.96618 D14 -2.23978 -0.00000 0.00000 -0.00002 -0.00002 -2.23980 D15 -0.17031 -0.00000 0.00000 -0.00002 -0.00002 -0.17033 D16 -0.01991 0.00000 0.00000 0.00000 0.00000 -0.01991 D17 3.12876 -0.00000 0.00000 -0.00000 -0.00000 3.12876 D18 -3.01903 0.00000 0.00000 0.00002 0.00002 -3.01901 D19 0.12965 0.00000 0.00000 0.00001 0.00001 0.12966 D20 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13485 -0.00000 0.00000 0.00000 0.00000 -3.13485 D24 -0.00410 -0.00000 0.00000 -0.00001 -0.00001 -0.00411 D25 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D26 0.01606 -0.00000 0.00000 -0.00001 -0.00001 0.01605 D27 -3.13301 0.00000 0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00732 D29 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D30 -0.92775 0.00000 0.00000 -0.00001 -0.00001 -0.92776 D31 1.22533 -0.00000 0.00000 -0.00001 -0.00001 1.22533 D32 -3.00830 0.00000 0.00000 -0.00001 -0.00001 -3.00830 D33 -2.99382 -0.00000 0.00000 -0.00001 -0.00001 -2.99383 D34 -0.84074 -0.00000 0.00000 -0.00001 -0.00001 -0.84074 D35 1.20882 -0.00000 0.00000 -0.00001 -0.00001 1.20881 D36 1.16619 -0.00000 0.00000 -0.00001 -0.00001 1.16618 D37 -2.96391 -0.00000 0.00000 -0.00001 -0.00001 -2.96392 D38 -0.91436 -0.00000 0.00000 -0.00001 -0.00001 -0.91437 D39 1.29073 0.00000 0.00000 0.00001 0.00001 1.29074 D40 -0.78970 0.00000 0.00000 0.00001 0.00001 -0.78969 D41 -2.90089 -0.00000 0.00000 0.00001 0.00001 -2.90089 D42 -2.94473 0.00000 0.00000 0.00001 0.00001 -2.94472 D43 1.25803 0.00000 0.00000 0.00001 0.00001 1.25804 D44 -0.85317 -0.00000 0.00000 0.00001 0.00001 -0.85316 D45 -0.83201 0.00000 0.00000 0.00001 0.00001 -0.83201 D46 -2.91244 0.00000 0.00000 0.00001 0.00001 -2.91243 D47 1.25954 -0.00000 0.00000 0.00001 0.00001 1.25955 D48 -3.04227 0.00000 0.00000 0.00001 0.00001 -3.04226 D49 0.10070 0.00000 0.00000 0.00001 0.00001 0.10070 D50 1.18266 0.00000 0.00000 0.00001 0.00001 1.18267 D51 -1.95756 0.00000 0.00000 0.00001 0.00001 -1.95755 D52 -0.93614 0.00000 0.00000 0.00001 0.00001 -0.93613 D53 2.20682 0.00000 0.00000 0.00001 0.00001 2.20683 D54 1.10635 0.00000 0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11956 -0.00000 0.00000 -0.00000 -0.00000 3.11955 D59 1.02711 -0.00000 0.00000 -0.00000 -0.00000 1.02710 D60 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 -0.00000 0.00000 -0.00000 -0.00000 1.05354 D62 -1.03890 -0.00000 0.00000 -0.00000 -0.00000 -1.03891 D63 1.86194 0.00000 0.00000 -0.00000 -0.00000 1.86194 D64 -1.28270 0.00000 0.00000 -0.00000 -0.00000 -1.28270 D65 -2.25688 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.02124 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.886365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551626 2.612950 2 9 0 -3.555113 -0.922793 1.741023 3 9 0 -6.939244 -0.986345 -1.489714 4 8 0 -0.783655 0.305901 -1.222770 5 7 0 -2.202673 2.004554 0.783900 6 7 0 1.568935 -1.037424 0.238788 7 7 0 -1.993821 2.742336 -0.326035 8 7 0 -3.828378 3.466512 0.764700 9 7 0 8.696019 0.782044 -1.730454 10 6 0 -1.506522 -0.179903 -0.117315 11 6 0 -0.867710 -1.538430 0.290354 12 6 0 -1.386800 0.833848 1.046054 13 6 0 -2.976335 -0.397635 -0.489751 14 6 0 -0.783183 -2.491321 -0.904661 15 6 0 0.498407 -1.350261 0.899361 16 6 0 -3.934561 -0.763534 0.453682 17 6 0 -3.420660 -0.238475 -1.802999 18 6 0 2.668661 -0.933046 1.066942 19 6 0 -5.270123 -0.967430 0.153953 20 6 0 -4.752564 -0.434105 -2.157542 21 6 0 -3.305268 2.438805 1.412652 22 6 0 2.415555 -1.174301 2.389871 23 6 0 -5.652250 -0.795301 -1.167885 24 6 0 3.973399 -0.574191 0.479868 25 6 0 -2.992482 3.607951 -0.292966 26 6 0 5.157657 -0.666702 1.223309 27 6 0 4.033519 -0.131364 -0.847767 28 6 0 6.374801 -0.316739 0.660784 29 6 0 5.246253 0.219604 -1.421605 30 6 0 6.420273 0.128621 -0.665922 31 6 0 7.680872 0.490559 -1.255553 32 1 0 -1.519937 -1.970041 1.056771 33 1 0 -0.342307 1.143745 1.130170 34 1 0 -1.717416 0.407346 1.992967 35 1 0 -0.124246 -2.073186 -1.666310 36 1 0 -1.773022 -2.650717 -1.338302 37 1 0 -0.383647 -3.455789 -0.584223 38 1 0 -1.025749 1.241047 -1.342332 39 1 0 -2.695419 0.037625 -2.559355 40 1 0 -5.980286 -1.247145 0.921816 41 1 0 -5.094444 -0.311561 -3.178044 42 1 0 -3.673189 1.985830 2.322820 43 1 0 3.094758 -1.143853 3.228899 44 1 0 -3.114173 4.364715 -1.054522 45 1 0 5.135044 -1.025904 2.246366 46 1 0 3.116495 -0.064088 -1.421029 47 1 0 7.289157 -0.391514 1.238401 48 1 0 5.289828 0.564495 -2.448567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444237 0.000000 3 F 8.739896 4.679108 0.000000 4 O 4.531800 4.239662 6.295430 0.000000 5 N 4.975173 3.363708 6.045652 2.987600 0.000000 6 N 2.561260 5.340947 8.682134 3.078206 4.876044 7 N 5.885877 4.488154 6.301938 2.864411 1.349036 8 N 7.044483 4.504872 5.881140 4.817659 2.186460 9 N 9.345422 12.847095 15.736792 9.505192 11.251578 10 C 3.802651 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115378 6.351139 2.387083 3.818173 12 C 3.569614 2.875822 6.369683 2.406256 1.450836 13 C 4.989720 2.363710 4.129305 2.416635 2.826879 14 C 3.953381 4.140473 6.364301 2.815253 5.007902 15 C 1.744671 4.161988 7.820407 2.981609 4.308589 16 C 5.224521 1.351514 3.585325 3.725908 3.281888 17 C 6.219245 3.611988 3.610803 2.754415 3.634105 18 C 2.535090 6.260179 9.942393 4.323916 5.695568 19 C 6.535739 2.337101 2.342642 4.862626 4.317263 20 C 7.373148 4.107494 2.352134 4.144110 4.593591 21 C 5.819574 3.386826 5.775913 4.225312 1.341499 22 C 1.715362 6.011085 10.129106 5.047486 5.832006 23 C 7.479777 3.588312 1.340308 4.991881 4.852652 24 C 3.981170 7.641370 11.096617 5.128655 6.699719 25 C 7.008942 4.998130 6.173873 4.080071 2.086701 26 C 4.698799 8.731894 12.401520 6.498342 7.842394 27 C 4.972760 8.057017 11.024728 4.851494 6.790772 28 C 6.074041 10.006868 13.503215 7.428254 8.886879 29 C 6.290230 9.421853 12.245215 6.033802 7.970997 30 C 6.756127 10.315385 13.431250 7.227592 8.942947 31 C 8.189863 11.714282 14.696390 8.466605 10.204706 32 H 2.789599 2.388905 6.068042 3.304290 4.042028 33 H 3.266872 3.868571 7.410847 2.536355 2.078907 34 H 3.216426 2.282515 6.429536 3.350099 2.061162 35 H 4.400106 4.970329 6.903377 2.508308 5.191469 36 H 4.818935 3.955226 5.429817 3.119902 5.134188 37 H 3.892191 4.677716 7.063563 3.836412 5.915738 38 H 5.159649 4.537285 6.320793 0.973346 2.547343 39 H 6.418617 4.489401 4.494741 2.348036 3.910110 40 H 6.953100 2.580265 2.608274 5.832338 4.986273 41 H 8.325530 5.190410 2.590189 4.773600 5.424364 42 H 5.676761 2.968588 5.834069 4.872655 2.128624 43 H 2.451553 6.817875 11.089243 6.079575 6.629725 44 H 7.964957 5.997269 6.591996 4.683331 3.127458 45 H 4.424566 8.705449 12.639158 6.988534 8.072458 46 H 4.904314 7.432786 10.098177 3.922674 6.118378 47 H 6.775134 10.868904 14.499788 8.468414 9.800130 48 H 7.116329 9.899377 12.364251 6.201342 8.286144 6 7 8 9 10 6 N 0.000000 7 N 5.224829 0.000000 8 N 7.049327 2.253827 0.000000 9 N 7.614703 10.958459 13.049625 0.000000 10 C 3.212567 2.969933 4.411951 10.373977 0.000000 11 C 2.488154 4.469118 5.834381 10.046551 1.555593 12 C 3.590224 2.427638 3.601581 10.458246 1.547724 13 C 4.647535 3.294170 4.151055 11.797239 1.531818 14 C 2.992283 5.402927 6.896068 10.062412 2.546721 15 C 1.296247 4.945922 6.476149 8.869245 2.534385 16 C 5.514496 4.082347 4.242793 12.910880 2.561648 17 C 5.450071 3.619741 4.526173 12.159795 2.551251 18 C 1.380626 6.098160 7.852323 6.862653 4.404752 19 C 6.839942 4.972615 4.702284 14.200872 3.854669 20 C 6.787322 4.588557 4.960688 13.510211 3.842386 21 C 6.100818 2.198876 1.322750 12.516184 3.526176 22 C 2.315741 6.492980 7.947643 7.761996 4.759989 23 C 7.360902 5.158265 5.022395 14.445668 4.320819 24 C 2.460518 6.874340 8.790685 5.387767 5.526448 25 C 6.532135 1.322008 1.355502 12.110870 4.072686 26 C 3.739738 8.072524 9.901647 4.831520 6.815096 27 C 2.841781 6.697700 8.795124 4.832427 5.588200 28 C 4.877890 8.964686 10.882494 3.509046 7.920822 29 C 4.226072 7.744877 9.882878 3.508934 6.889176 30 C 5.070861 8.817256 10.873042 2.595999 7.951744 31 C 6.474840 9.976683 12.058216 1.158023 9.281881 32 H 3.328664 4.933884 5.913570 10.941132 2.140853 33 H 3.033959 2.720942 4.204939 9.487115 2.159551 34 H 3.995573 3.302476 3.914498 11.065437 2.200597 35 H 2.751193 5.336750 7.093565 9.271112 2.809732 36 H 4.032197 5.491672 6.787312 11.024448 2.768890 37 H 3.215340 6.409061 7.848822 10.085307 3.494321 38 H 3.797862 2.055211 4.152952 9.740334 1.936726 39 H 5.212490 3.577068 4.908177 11.445790 2.724766 40 H 7.582958 5.776244 5.184010 15.051447 4.715226 41 H 7.523446 5.203278 5.605532 13.909290 4.717900 42 H 6.400243 3.226300 2.155050 13.071933 3.916516 43 H 3.358605 7.323500 8.675111 7.725179 5.770453 44 H 7.265484 2.101903 2.150914 12.360140 4.910850 45 H 4.092388 8.463900 10.135092 5.635984 7.100219 46 H 2.469275 5.932146 8.091589 5.651793 4.804724 47 H 5.842718 9.921802 11.777451 3.488639 8.902062 48 H 4.861385 7.893014 10.093982 3.487858 7.223520 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530754 3.902101 3.060325 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167446 3.064902 1.393609 3.842074 4.493783 17 C 3.548177 3.661088 1.395485 3.583100 4.888548 18 C 3.670899 4.423699 5.880130 4.269738 2.216338 19 C 4.441383 4.372715 2.449588 4.855464 5.829075 20 C 4.722692 4.816544 2.436769 4.643041 6.144647 21 C 4.797879 2.528004 3.431140 6.003082 5.393369 22 C 3.914127 4.505154 6.161811 4.777071 2.434757 23 C 5.056731 5.074418 2.789001 5.162711 6.512455 24 C 4.939840 5.570895 7.019269 5.312004 3.585224 25 C 5.598228 3.473735 4.010449 6.515849 6.179952 26 C 6.159169 6.716620 8.316778 6.568948 4.720255 27 C 5.224673 5.822203 7.024040 5.364071 4.127371 28 C 7.354163 7.855872 9.421997 7.643047 5.971357 29 C 6.588022 7.103803 8.298210 6.631021 5.513021 30 C 7.537123 8.023627 9.412981 7.668825 6.301246 31 C 8.921036 9.361513 10.721540 8.980811 7.721404 32 H 1.095026 2.807069 2.642969 2.159110 2.117219 33 H 2.859266 1.092738 3.455155 4.189107 2.641995 34 H 2.721568 1.089888 2.897716 4.203726 3.032330 35 H 2.160379 4.171547 3.510866 1.090479 2.737331 36 H 2.170091 4.239872 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449603 2.686440 3.765762 3.750082 39 H 3.734342 3.917324 2.133454 3.576342 4.908102 40 H 5.159653 5.044411 3.426063 5.647465 6.479552 41 H 5.603595 5.735990 3.423553 5.339157 6.998865 42 H 4.941865 2.860903 3.751941 6.230060 5.527924 43 H 4.948928 5.362879 7.158447 5.825841 3.494337 44 H 6.457740 4.456822 4.797702 7.243011 7.037709 45 H 6.334171 6.887226 8.583445 6.863078 4.839219 46 H 4.580001 5.212720 6.172610 4.622293 3.727310 47 H 8.291483 8.764173 10.409941 8.611886 6.866472 48 H 7.059693 7.540708 8.549392 6.971594 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767482 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106837 2.428026 0.000000 21 C 3.401560 4.185876 6.868531 4.128851 4.805680 22 C 6.651431 7.246884 1.368359 8.006982 8.521079 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910270 7.745728 1.475051 9.257621 9.116907 25 C 4.533749 4.154339 7.383667 5.130448 4.786726 26 C 9.125247 9.106560 2.508086 10.486780 10.473621 27 C 8.098378 7.515898 2.484279 9.394690 8.888331 28 C 10.321118 10.100862 3.778925 11.674096 11.479329 29 C 9.421816 8.687385 3.763701 10.699793 10.047152 30 C 10.453327 9.913206 4.266679 11.770253 11.286003 31 C 11.807309 11.138905 5.704638 13.108803 12.500357 32 H 2.765824 3.845692 4.315068 3.985498 4.810486 33 H 4.123062 4.471048 3.658276 5.449167 5.722676 34 H 2.942124 4.210402 4.678872 4.230095 5.210267 35 H 4.552808 3.775076 4.070738 5.569210 4.934494 36 H 3.383034 2.957966 5.335179 4.158124 3.802919 37 H 4.575421 4.589114 4.290356 5.533035 5.540157 38 H 3.962979 2.852507 4.917311 5.013077 4.166515 39 H 3.354955 1.083641 6.547181 3.873148 2.148448 40 H 2.153606 3.872172 8.655865 1.082675 3.413324 41 H 3.839146 2.167405 8.869720 3.400475 1.083201 42 H 3.334815 4.694005 7.093386 3.996989 5.205264 43 H 7.566888 8.281930 2.213608 8.913901 9.544524 44 H 5.408018 4.673704 8.124534 5.877099 5.189378 45 H 9.248800 9.498288 2.735455 10.613628 10.840176 46 H 7.329473 6.550626 2.673134 8.580906 7.912108 47 H 11.257266 11.134348 4.655281 12.619160 12.511486 48 H 9.760946 8.771209 4.633783 10.983281 10.096115 21 22 23 24 25 21 C 0.000000 22 C 6.836469 0.000000 23 C 4.756779 8.825574 0.000000 24 C 7.932669 2.536754 9.768168 0.000000 25 C 2.091380 7.701585 5.218092 8.161561 0.000000 26 C 9.016714 3.022854 11.071967 1.401331 9.327192 27 C 8.097720 3.766673 9.713775 1.400830 7.978407 28 C 10.092674 4.404631 12.174688 2.421930 10.200923 29 C 9.278274 4.948047 10.948597 2.421955 8.979502 30 C 10.209974 5.203194 12.118226 2.791768 10.042150 31 C 11.472152 6.616981 13.395271 4.229744 11.160878 32 H 4.769904 4.230657 4.837884 5.697189 5.924877 33 H 3.245938 3.816541 6.102168 4.690364 3.888580 34 H 2.642890 4.443039 5.188475 5.969779 4.134629 35 H 6.321153 4.869413 5.695635 4.862485 6.510620 36 H 5.984878 5.798557 4.303489 6.374878 6.461481 37 H 6.875290 4.678242 5.931023 5.331018 7.535733 38 H 3.771043 5.621905 5.057832 5.622009 3.251375 39 H 4.681284 7.217039 3.372359 7.354205 4.239339 40 H 4.580706 8.523534 2.163012 9.986192 5.828776 41 H 5.642708 9.388615 2.141469 9.781364 5.301367 42 H 1.081183 6.860301 4.882253 8.271668 3.152297 43 H 7.556092 1.079913 9.796088 2.941717 8.487500 44 H 3.135697 8.551166 5.751561 8.773872 1.080495 45 H 9.161777 2.727313 11.317067 2.161938 9.694199 46 H 7.452065 4.030738 8.802821 2.146602 7.216370 47 H 10.967357 5.068592 13.169407 3.406316 11.137904 48 H 9.607170 5.890274 11.100372 3.406658 9.083275 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805637 6.152144 8.075711 7.531150 8.391602 33 H 5.791027 4.968501 6.890057 6.212696 7.070284 34 H 7.000898 6.436865 8.233042 7.758043 8.565591 35 H 6.182765 4.661297 7.123067 5.844572 6.977066 36 H 7.650652 6.348519 8.708090 7.583924 8.677955 37 H 6.461596 5.534674 7.555150 6.775359 7.690773 38 H 6.961072 5.265387 7.823510 6.355127 7.558986 39 H 8.745023 6.945265 9.631395 8.024820 9.310704 40 H 11.157131 10.229989 12.392819 11.561926 12.577261 41 H 11.162599 9.422440 12.094636 10.502248 11.793779 42 H 9.285940 8.598167 10.441565 9.833448 10.689236 43 H 2.916439 4.304139 4.247118 5.302371 5.277108 44 H 9.946198 8.446715 10.719092 9.338812 10.440363 45 H 1.084519 3.404000 2.134005 3.875264 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395817 3.329844 0.000000 34 H 9.944226 2.562700 1.782589 0.000000 35 H 8.225653 3.061660 4.268079 4.699100 0.000000 36 H 9.962459 2.502748 4.747446 4.522410 1.777525 37 H 9.003378 2.488265 4.908825 4.831630 1.774765 38 H 8.739337 4.038688 2.567066 3.506804 3.449901 39 H 10.467687 4.299866 4.513671 4.670847 3.444414 40 H 13.942302 4.520564 6.127525 4.696463 6.455536 41 H 12.944036 5.784575 6.577342 6.217756 5.485576 42 H 11.998137 4.678492 3.636797 2.534849 6.706994 43 H 6.619219 5.166831 4.631542 5.204879 5.932007 44 H 11.470942 6.865004 4.778156 5.186414 7.124642 45 H 4.587410 6.826076 5.996220 7.005329 6.638220 46 H 4.600929 5.591839 4.464392 5.936692 3.820869 47 H 2.674191 8.951250 7.785113 9.073362 8.137807 48 H 2.673171 8.067476 6.698047 8.297794 6.073013 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962860 4.800759 0.000000 39 H 3.093375 4.631347 2.391060 0.000000 40 H 4.977872 6.202308 5.988731 4.955757 0.000000 41 H 4.459612 6.229421 4.725961 2.502005 4.297544 42 H 6.205805 6.991651 4.582245 5.346696 4.211607 43 H 6.842898 5.655462 6.600188 8.271996 9.364279 44 H 7.148112 8.296821 3.768508 4.600389 6.604051 45 H 7.950550 6.661271 7.481523 9.248903 11.196158 46 H 5.532168 4.945187 4.343703 5.923215 9.467839 47 H 9.688472 8.460713 8.857940 10.691065 13.300768 48 H 7.839268 7.199082 6.447324 8.003376 11.901974 41 42 43 44 45 41 H 0.000000 42 H 6.128415 0.000000 43 H 10.430947 7.511391 0.000000 44 H 5.504395 4.168697 9.340388 0.000000 45 H 11.600730 9.309208 2.267610 10.392508 0.000000 46 H 8.400468 8.019874 4.773699 7.653094 4.295278 47 H 13.147811 11.269461 4.703305 11.666554 2.461431 48 H 10.446661 10.252901 6.322215 9.328037 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894070 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7560067908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 910. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000582 -0.000002954 -0.000002054 2 9 0.000000534 -0.000002465 -0.000000156 3 9 -0.000000245 0.000001291 0.000000543 4 8 -0.000000241 0.000001364 0.000000597 5 7 -0.000000070 -0.000001165 0.000002979 6 7 0.000000264 0.000000012 -0.000001434 7 7 0.000000334 0.000000817 0.000003809 8 7 0.000000810 -0.000000535 0.000005804 9 7 -0.000000438 0.000002785 -0.000000940 10 6 0.000000283 -0.000000091 0.000000254 11 6 0.000000147 -0.000000384 -0.000001570 12 6 0.000000307 -0.000001523 0.000001368 13 6 -0.000000073 0.000000397 0.000000343 14 6 -0.000000042 0.000000926 -0.000002788 15 6 0.000000146 -0.000001276 -0.000001575 16 6 0.000000032 -0.000000951 0.000000305 17 6 -0.000000635 0.000001995 0.000000301 18 6 0.000000408 -0.000000860 -0.000001591 19 6 -0.000000079 -0.000000611 -0.000000068 20 6 -0.000000554 0.000002242 0.000000795 21 6 -0.000000579 -0.000002136 0.000003635 22 6 0.000000826 -0.000003049 -0.000001995 23 6 -0.000000050 0.000000953 0.000000419 24 6 0.000000114 -0.000000326 -0.000001523 25 6 -0.000001221 -0.000000875 0.000004962 26 6 0.000000180 -0.000001045 -0.000001957 27 6 -0.000000268 0.000001169 -0.000000864 28 6 0.000000091 -0.000000389 -0.000001451 29 6 -0.000000490 0.000002061 -0.000000903 30 6 -0.000000158 0.000001314 -0.000001263 31 6 -0.000000137 0.000002098 -0.000001230 32 1 0.000000337 -0.000001429 -0.000001933 33 1 0.000000199 -0.000001413 0.000001608 34 1 0.000000366 -0.000002634 0.000001039 35 1 -0.000000221 0.000002028 -0.000002389 36 1 -0.000000105 0.000001473 -0.000002729 37 1 0.000000120 0.000000682 -0.000004028 38 1 -0.000000422 0.000001620 0.000001901 39 1 -0.000000554 0.000002925 0.000000842 40 1 0.000000364 -0.000001617 -0.000000002 41 1 -0.000000692 0.000003490 0.000000957 42 1 0.000000360 -0.000003151 0.000003426 43 1 0.000000850 -0.000003789 -0.000002060 44 1 -0.000000484 0.000001017 0.000006230 45 1 0.000000606 -0.000002316 -0.000002347 46 1 -0.000000274 0.000001913 -0.000000716 47 1 0.000000360 -0.000000928 -0.000002053 48 1 -0.000000587 0.000003341 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000129 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= 5.91D-11 DEPred=-1.89D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12430 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.65070454D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17183 0.82817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93965 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56105 0.00000 0.00000 -0.00000 0.00000 1.56105 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 -0.00000 0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 -0.00000 1.79319 A8 1.79201 0.00000 -0.00000 0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94092 0.00000 -0.00000 0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 0.00000 -0.00000 1.91126 A20 1.88201 0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 -0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 -0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 0.00000 2.12630 A51 2.06694 0.00000 -0.00000 0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 -0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 -0.00000 0.00000 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D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.300034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551635 2.612943 2 9 0 -3.555108 -0.922808 1.741020 3 9 0 -6.939248 -0.986342 -1.489710 4 8 0 -0.783657 0.305906 -1.222771 5 7 0 -2.202673 2.004552 0.783906 6 7 0 1.568935 -1.037420 0.238785 7 7 0 -1.993816 2.742341 -0.326025 8 7 0 -3.828375 3.466514 0.764710 9 7 0 8.696022 0.782038 -1.730453 10 6 0 -1.506523 -0.179902 -0.117317 11 6 0 -0.867710 -1.538430 0.290347 12 6 0 -1.386801 0.833845 1.046055 13 6 0 -2.976337 -0.397633 -0.489751 14 6 0 -0.783182 -2.491316 -0.904672 15 6 0 0.498406 -1.350262 0.899356 16 6 0 -3.934560 -0.763541 0.453681 17 6 0 -3.420665 -0.238464 -1.802997 18 6 0 2.668660 -0.933047 1.066940 19 6 0 -5.270122 -0.967436 0.153954 20 6 0 -4.752570 -0.434093 -2.157538 21 6 0 -3.305269 2.438802 1.412657 22 6 0 2.415554 -1.174311 2.389867 23 6 0 -5.652253 -0.795299 -1.167882 24 6 0 3.973399 -0.574190 0.479868 25 6 0 -2.992477 3.607955 -0.292956 26 6 0 5.157651 -0.666661 1.223323 27 6 0 4.033526 -0.131405 -0.847781 28 6 0 6.374796 -0.316700 0.660799 29 6 0 5.246260 0.219561 -1.421619 30 6 0 6.420274 0.128618 -0.665922 31 6 0 7.680875 0.490554 -1.255553 32 1 0 -1.519937 -1.970045 1.056762 33 1 0 -0.342308 1.143740 1.130174 34 1 0 -1.717418 0.407339 1.992966 35 1 0 -0.124242 -2.073178 -1.666318 36 1 0 -1.773020 -2.650709 -1.338316 37 1 0 -0.383647 -3.455785 -0.584237 38 1 0 -1.025749 1.241053 -1.342328 39 1 0 -2.695426 0.037643 -2.559352 40 1 0 -5.980283 -1.247159 0.921816 41 1 0 -5.094453 -0.311541 -3.178038 42 1 0 -3.673192 1.985822 2.322821 43 1 0 3.094756 -1.143871 3.228896 44 1 0 -3.114166 4.364723 -1.054508 45 1 0 5.135034 -1.025828 2.246392 46 1 0 3.116507 -0.064158 -1.421053 47 1 0 7.289147 -0.391444 1.238426 48 1 0 5.289840 0.564421 -2.448591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739893 4.679108 0.000000 4 O 4.531801 4.239662 6.295431 0.000000 5 N 4.975173 3.363717 6.045653 2.987600 0.000000 6 N 2.561260 5.340942 8.682135 3.078208 4.876041 7 N 5.885875 4.488165 6.301947 2.864411 1.349036 8 N 7.044483 4.504887 5.881145 4.817658 2.186460 9 N 9.345424 12.847094 15.736797 9.505197 11.251581 10 C 3.802651 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115373 6.351139 2.387083 3.818173 12 C 3.569614 2.875824 6.369682 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826880 14 C 3.953381 4.140469 6.364304 2.815251 5.007902 15 C 1.744671 4.161982 7.820407 2.981611 4.308588 16 C 5.224516 1.351514 3.585325 3.725909 3.281893 17 C 6.219246 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260174 9.942393 4.323919 5.695566 19 C 6.535734 2.337101 2.342641 4.862626 4.317267 20 C 7.373148 4.107494 2.352134 4.144111 4.593589 21 C 5.819575 3.386837 5.775910 4.225310 1.341499 22 C 1.715362 6.011079 10.129105 5.047489 5.832006 23 C 7.479775 3.588312 1.340308 4.991882 4.852653 24 C 3.981171 7.641365 11.096620 5.128658 6.699717 25 C 7.008941 4.998142 6.173879 4.080069 2.086701 26 C 4.698799 8.731884 12.401520 6.498339 7.842374 27 C 4.972762 8.057020 11.024734 4.851506 6.790794 28 C 6.074041 10.006860 13.503217 7.428252 8.886863 29 C 6.290231 9.421856 12.245221 6.033813 7.971018 30 C 6.756129 10.315383 13.431254 7.227596 8.942949 31 C 8.189864 11.714280 14.696395 8.466609 10.204709 32 H 2.789598 2.388898 6.068040 3.304290 4.042029 33 H 3.266870 3.868571 7.410847 2.536357 2.078907 34 H 3.216426 2.282515 6.429532 3.350099 2.061162 35 H 4.400105 4.970326 6.903383 2.508307 5.191469 36 H 4.818935 3.955223 5.429820 3.119898 5.134188 37 H 3.892191 4.677709 7.063564 3.836412 5.915738 38 H 5.159649 4.537289 6.320798 0.973346 2.547341 39 H 6.418619 4.489401 4.494741 2.348037 3.910104 40 H 6.953093 2.580265 2.608275 5.832339 4.986279 41 H 8.325530 5.190410 2.590189 4.773601 5.424360 42 H 5.676763 2.968597 5.834061 4.872653 2.128624 43 H 2.451553 6.817869 11.089242 6.079579 6.629728 44 H 7.964955 5.997282 6.592006 4.683330 3.127458 45 H 4.424565 8.705435 12.639157 6.988528 8.072423 46 H 4.904316 7.432794 10.098184 3.922696 6.118421 47 H 6.775134 10.868893 14.499788 8.468410 9.800103 48 H 7.116331 9.899384 12.364259 6.201358 8.286179 6 7 8 9 10 6 N 0.000000 7 N 5.224825 0.000000 8 N 7.049324 2.253827 0.000000 9 N 7.614703 10.958460 13.049627 0.000000 10 C 3.212567 2.969935 4.411951 10.373980 0.000000 11 C 2.488154 4.469119 5.834382 10.046551 1.555593 12 C 3.590221 2.427638 3.601581 10.458250 1.547724 13 C 4.647536 3.294175 4.151057 11.797242 1.531818 14 C 2.992284 5.402928 6.896070 10.062408 2.546721 15 C 1.296247 4.945920 6.476148 8.869245 2.534385 16 C 5.514495 4.082357 4.242803 12.910882 2.561648 17 C 5.450075 3.619743 4.526170 12.159802 2.551252 18 C 1.380626 6.098156 7.852320 6.862654 4.404753 19 C 6.839941 4.972626 4.702294 14.200874 3.854669 20 C 6.787326 4.588561 4.960686 13.510218 3.842386 21 C 6.100816 2.198877 1.322750 12.516189 3.526175 22 C 2.315741 6.492979 7.947643 7.761998 4.759991 23 C 7.360903 5.158273 5.022399 14.445673 4.320819 24 C 2.460518 6.874336 8.790683 5.387768 5.526449 25 C 6.532131 1.322008 1.355502 12.110872 4.072686 26 C 3.739741 8.072500 9.901622 4.831520 6.815091 27 C 2.841777 6.697723 8.795148 4.832428 5.588208 28 C 4.877892 8.964665 10.882472 3.509046 7.920819 29 C 4.226069 7.744898 9.882901 3.508934 6.889184 30 C 5.070861 8.817255 10.873043 2.595999 7.951746 31 C 6.474840 9.976683 12.058218 1.158023 9.281884 32 H 3.328664 4.933887 5.913573 10.941131 2.140853 33 H 3.033955 2.720941 4.204938 9.487119 2.159551 34 H 3.995572 3.302476 3.914499 11.065441 2.200597 35 H 2.751193 5.336751 7.093566 9.271107 2.809733 36 H 4.032197 5.491673 6.787313 11.024444 2.768889 37 H 3.215343 6.409062 7.848824 10.085303 3.494321 38 H 3.797860 2.055210 4.152950 9.740337 1.936726 39 H 5.212496 3.577066 4.908169 11.445798 2.724767 40 H 7.582955 5.776256 5.184023 15.051448 4.715226 41 H 7.523451 5.203280 5.605526 13.909299 4.717900 42 H 6.400242 3.226300 2.155050 13.071939 3.916515 43 H 3.358605 7.323501 8.675114 7.725183 5.770455 44 H 7.265479 2.101903 2.150913 12.360141 4.910851 45 H 4.092393 8.463860 10.135049 5.635983 7.100211 46 H 2.469267 5.932193 8.091637 5.651793 4.804740 47 H 5.842721 9.921770 11.777416 3.488639 8.902056 48 H 4.861380 7.893052 10.094023 3.487858 7.223531 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167444 3.064902 1.393609 3.842072 4.493780 17 C 3.548180 3.661086 1.395485 3.583106 4.888550 18 C 3.670899 4.423698 5.880131 4.269739 2.216338 19 C 4.441381 4.372716 2.449588 4.855464 5.829073 20 C 4.722694 4.816542 2.436770 4.643047 6.144649 21 C 4.797879 2.528004 3.431139 6.003082 5.393368 22 C 3.914127 4.505155 6.161811 4.777071 2.434757 23 C 5.056731 5.074417 2.789001 5.162713 6.512454 24 C 4.939840 5.570895 7.019271 5.312004 3.585224 25 C 5.598228 3.473735 4.010452 6.515849 6.179950 26 C 6.159172 6.716606 8.316776 6.568959 4.720258 27 C 5.224669 5.822221 7.024047 5.364055 4.127369 28 C 7.354166 7.855861 9.421995 7.643055 5.971358 29 C 6.588019 7.103819 8.298217 6.631007 5.513019 30 C 7.537123 8.023629 9.412984 7.668822 6.301246 31 C 8.921036 9.361516 10.721543 8.980808 7.721405 32 H 1.095026 2.807069 2.642968 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189105 2.641992 34 H 2.721568 1.089888 2.897713 4.203726 3.032330 35 H 2.160379 4.171547 3.510869 1.090479 2.737331 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227403 2.449602 2.686443 3.765762 3.750081 39 H 3.734346 3.917321 2.133454 3.576350 4.908106 40 H 5.159650 5.044412 3.426063 5.647464 6.479548 41 H 5.603597 5.735988 3.423553 5.339164 6.998868 42 H 4.941865 2.860904 3.751937 6.230060 5.527924 43 H 4.948928 5.362882 7.158448 5.825839 3.494337 44 H 6.457741 4.456822 4.797706 7.243011 7.037707 45 H 6.334178 6.887200 8.583440 6.863100 4.839224 46 H 4.579995 5.212754 6.172622 4.622263 3.727306 47 H 8.291487 8.764155 10.409937 8.611900 6.866474 48 H 7.059687 7.540734 8.549402 6.971571 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767486 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106840 2.428026 0.000000 21 C 3.401564 4.185869 6.868530 4.128854 4.805673 22 C 6.651428 7.246887 1.368359 8.006979 8.521081 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910269 7.745732 1.475051 9.257621 9.116911 25 C 4.533758 4.154336 7.383663 5.130458 4.786726 26 C 9.125242 9.106562 2.508086 10.486776 10.473623 27 C 8.098382 7.515907 2.484279 9.394694 8.888338 28 C 10.321114 10.100864 3.778926 11.674094 11.479332 29 C 9.421820 8.687394 3.763702 10.699798 10.047160 30 C 10.453328 9.913212 4.266679 11.770255 11.286009 31 C 11.807310 11.138911 5.704639 13.108804 12.500363 32 H 2.765820 3.845693 4.315069 3.985495 4.810487 33 H 4.123062 4.471047 3.658274 5.449167 5.722676 34 H 2.942121 4.210398 4.678872 4.230092 5.210263 35 H 4.552809 3.775084 4.070737 5.569213 4.934502 36 H 3.383034 2.957971 5.335180 4.158125 3.802924 37 H 4.575417 4.589119 4.290358 5.533032 5.540161 38 H 3.962983 2.852510 4.917310 5.013082 4.166519 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153605 3.872172 8.655861 1.082675 3.413324 41 H 3.839146 2.167405 8.869725 3.400475 1.083201 42 H 3.334815 4.693996 7.093386 3.996987 5.205254 43 H 7.566886 8.281934 2.213608 8.913898 9.544526 44 H 5.408028 4.673704 8.124530 5.877112 5.189381 45 H 9.248792 9.498288 2.735456 10.613622 10.840178 46 H 7.329482 6.550639 2.673134 8.580915 7.912119 47 H 11.257259 11.134349 4.655281 12.619155 12.511488 48 H 9.760954 8.771220 4.633783 10.983288 10.096125 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756776 8.825573 0.000000 24 C 7.932668 2.536754 9.768170 0.000000 25 C 2.091380 7.701585 5.218098 8.161558 0.000000 26 C 9.016693 3.022851 11.071966 1.401331 9.327167 27 C 8.097743 3.766676 9.713781 1.400830 7.978431 28 C 10.092657 4.404630 12.174688 2.421930 10.200901 29 C 9.278296 4.948050 10.948603 2.421955 8.979526 30 C 10.209977 5.203196 12.118230 2.791769 10.042150 31 C 11.472156 6.616983 13.395275 4.229745 11.160879 32 H 4.769905 4.230657 4.837882 5.697189 5.924879 33 H 3.245939 3.816541 6.102168 4.690364 3.888579 34 H 2.642890 4.443040 5.188470 5.969780 4.134629 35 H 6.321153 4.869411 5.695640 4.862483 6.510620 36 H 5.984878 5.798556 4.303492 6.374877 6.461481 37 H 6.875290 4.678242 5.931024 5.331018 7.535733 38 H 3.771041 5.621906 5.057836 5.622009 3.251373 39 H 4.681274 7.217044 3.372359 7.354212 4.239330 40 H 4.580712 8.523529 2.163012 9.986190 5.828789 41 H 5.642698 9.388618 2.141469 9.781370 5.301363 42 H 1.081183 6.860304 4.882246 8.271668 3.152297 43 H 7.556096 1.079913 9.796088 2.941718 8.487503 44 H 3.135697 8.551165 5.751571 8.773868 1.080495 45 H 9.161741 2.727307 11.317066 2.161939 9.694157 46 H 7.452108 4.030743 8.802829 2.146602 7.216419 47 H 10.967328 5.068590 13.169406 3.406316 11.137869 48 H 9.607207 5.890278 11.100381 3.406658 9.083317 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152141 8.075714 7.531147 8.391602 33 H 5.791009 4.968523 6.890042 6.212716 7.070287 34 H 7.000886 6.436882 8.233033 7.758058 8.565595 35 H 6.182775 4.661279 7.123074 5.844555 6.977062 36 H 7.650663 6.348503 8.708097 7.583909 8.677952 37 H 6.461615 5.534652 7.555165 6.775340 7.690771 38 H 6.961061 5.265404 7.823501 6.355142 7.558988 39 H 8.745027 6.945276 9.631400 8.024831 9.310712 40 H 11.157126 10.229992 12.392814 11.561929 12.577261 41 H 11.162604 9.422449 12.094642 10.502258 11.793787 42 H 9.285923 8.598190 10.441551 9.833470 10.689240 43 H 2.916435 4.304146 4.247117 5.302377 5.277111 44 H 9.946170 8.446739 10.719067 9.338836 10.440361 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395820 3.329844 0.000000 34 H 9.944230 2.562700 1.782589 0.000000 35 H 8.225649 3.061660 4.268077 4.699100 0.000000 36 H 9.962455 2.502749 4.747444 4.522410 1.777525 37 H 9.003375 2.488264 4.908823 4.831631 1.774765 38 H 8.739340 4.038688 2.567066 3.506803 3.449901 39 H 10.467695 4.299868 4.513671 4.670844 3.444425 40 H 13.942302 4.520559 6.127526 4.696460 6.455537 41 H 12.944045 5.784576 6.577341 6.217752 5.485586 42 H 11.998142 4.678493 3.636798 2.534850 6.706993 43 H 6.619223 5.166830 4.631545 5.204882 5.932005 44 H 11.470942 6.865006 4.778155 5.186414 7.124643 45 H 4.587410 6.826084 5.996186 7.005305 6.638240 46 H 4.600929 5.591832 4.464435 5.936722 3.820834 47 H 2.674192 8.951254 7.785089 9.073346 8.137820 48 H 2.673171 8.067470 6.698079 8.297817 6.072987 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962859 4.800759 0.000000 39 H 3.093381 4.631355 2.391060 0.000000 40 H 4.977872 6.202303 5.988736 4.955757 0.000000 41 H 4.459619 6.229427 4.725964 2.502005 4.297544 42 H 6.205804 6.991651 4.582243 5.346686 4.211609 43 H 6.842897 5.655459 6.600190 8.272002 9.364273 44 H 7.148113 8.296821 3.768506 4.600383 6.604067 45 H 7.950571 6.661306 7.481504 9.248906 11.196149 46 H 5.532139 4.945146 4.343737 5.923230 9.467846 47 H 9.688485 8.460736 8.857924 10.691068 13.300761 48 H 7.839245 7.199050 6.447349 8.003390 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128402 0.000000 43 H 10.430950 7.511396 0.000000 44 H 5.504395 4.168697 9.340389 0.000000 45 H 11.600735 9.309175 2.267595 10.392463 0.000000 46 H 8.400479 8.019914 4.773708 7.653145 4.295278 47 H 13.147817 11.269436 4.703300 11.666516 2.461430 48 H 10.446671 10.252936 6.322224 9.328080 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894070 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7557517827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000678 -0.000003202 -0.000001988 2 9 0.000000444 -0.000002436 -0.000000202 3 9 -0.000000313 0.000001275 0.000000503 4 8 -0.000000319 0.000001452 0.000000656 5 7 -0.000000114 -0.000001105 0.000003014 6 7 0.000000225 -0.000000222 -0.000001473 7 7 -0.000000109 0.000000185 0.000004018 8 7 0.000000004 -0.000001024 0.000005342 9 7 -0.000000436 0.000002769 -0.000000966 10 6 0.000000031 -0.000000053 0.000000290 11 6 0.000000091 -0.000000399 -0.000001567 12 6 0.000000188 -0.000001293 0.000001418 13 6 -0.000000220 0.000000346 0.000000273 14 6 -0.000000034 0.000000955 -0.000002786 15 6 0.000000296 -0.000001052 -0.000001643 16 6 0.000000243 -0.000000856 0.000000045 17 6 -0.000000385 0.000001950 0.000000666 18 6 0.000000240 -0.000001076 -0.000001665 19 6 0.000000090 -0.000000612 0.000000140 20 6 -0.000000454 0.000002266 0.000000670 21 6 0.000000256 -0.000002185 0.000003796 22 6 0.000000723 -0.000002773 -0.000001890 23 6 -0.000000188 0.000000947 0.000000468 24 6 0.000000124 -0.000000320 -0.000001545 25 6 -0.000000561 -0.000000015 0.000005158 26 6 0.000000358 -0.000001114 -0.000001919 27 6 -0.000000210 0.000001316 -0.000000994 28 6 0.000000171 -0.000000374 -0.000001712 29 6 -0.000000373 0.000002108 -0.000000796 30 6 -0.000000151 0.000001289 -0.000001236 31 6 -0.000000338 0.000002075 -0.000001088 32 1 0.000000417 -0.000001426 -0.000001964 33 1 0.000000154 -0.000001440 0.000001601 34 1 0.000000432 -0.000002599 0.000000973 35 1 -0.000000223 0.000002019 -0.000002390 36 1 -0.000000086 0.000001478 -0.000002713 37 1 0.000000131 0.000000662 -0.000004029 38 1 -0.000000398 0.000001541 0.000001864 39 1 -0.000000588 0.000002906 0.000000804 40 1 0.000000315 -0.000001608 -0.000000018 41 1 -0.000000731 0.000003476 0.000000903 42 1 0.000000352 -0.000003110 0.000003374 43 1 0.000000845 -0.000003735 -0.000002028 44 1 -0.000000559 0.000001044 0.000006167 45 1 0.000000593 -0.000002394 -0.000002337 46 1 -0.000000311 0.000001966 -0.000000676 47 1 0.000000315 -0.000000997 -0.000002082 48 1 -0.000000612 0.000003393 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006167 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000032 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= -1.91D-11 DEPred=-7.30D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.77282743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89717 0.10283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 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D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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 0.000008 0.000004 NO Predicted change in Energy=-3.962068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551641 2.612942 2 9 0 -3.555106 -0.922817 1.741020 3 9 0 -6.939252 -0.986351 -1.489703 4 8 0 -0.783661 0.305902 -1.222776 5 7 0 -2.202670 2.004554 0.783898 6 7 0 1.568934 -1.037418 0.238785 7 7 0 -1.993812 2.742339 -0.326035 8 7 0 -3.828357 3.466532 0.764710 9 7 0 8.696021 0.782043 -1.730449 10 6 0 -1.506525 -0.179904 -0.117320 11 6 0 -0.867711 -1.538431 0.290346 12 6 0 -1.386802 0.833844 1.046050 13 6 0 -2.976340 -0.397637 -0.489752 14 6 0 -0.783181 -2.491319 -0.904673 15 6 0 0.498405 -1.350263 0.899355 16 6 0 -3.934560 -0.763547 0.453683 17 6 0 -3.420671 -0.238465 -1.802996 18 6 0 2.668658 -0.933046 1.066940 19 6 0 -5.270122 -0.967445 0.153958 20 6 0 -4.752576 -0.434096 -2.157535 21 6 0 -3.305258 2.438815 1.412655 22 6 0 2.415553 -1.174314 2.389867 23 6 0 -5.652256 -0.795306 -1.167878 24 6 0 3.973398 -0.574189 0.479869 25 6 0 -2.992466 3.607962 -0.292961 26 6 0 5.157650 -0.666667 1.223322 27 6 0 4.033524 -0.131394 -0.847776 28 6 0 6.374795 -0.316705 0.660799 29 6 0 5.246258 0.219573 -1.421613 30 6 0 6.420273 0.128622 -0.665918 31 6 0 7.680874 0.490559 -1.255549 32 1 0 -1.519938 -1.970046 1.056760 33 1 0 -0.342309 1.143737 1.130171 34 1 0 -1.717423 0.407341 1.992961 35 1 0 -0.124241 -2.073182 -1.666317 36 1 0 -1.773019 -2.650713 -1.338317 37 1 0 -0.383647 -3.455788 -0.584236 38 1 0 -1.025750 1.241049 -1.342332 39 1 0 -2.695434 0.037644 -2.559352 40 1 0 -5.980281 -1.247170 0.921821 41 1 0 -5.094461 -0.311543 -3.178034 42 1 0 -3.673181 1.985841 2.322822 43 1 0 3.094755 -1.143876 3.228896 44 1 0 -3.114151 4.364731 -1.054514 45 1 0 5.135034 -1.025841 2.246389 46 1 0 3.116504 -0.064142 -1.421048 47 1 0 7.289147 -0.391455 1.238425 48 1 0 5.289838 0.564439 -2.448583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531806 4.239663 6.295432 0.000000 5 N 4.975179 3.363728 6.045657 2.987598 0.000000 6 N 2.561260 5.340939 8.682137 3.078209 4.876037 7 N 5.885880 4.488176 6.301954 2.864408 1.349036 8 N 7.044488 4.504912 5.881174 4.817661 2.186460 9 N 9.345424 12.847091 15.736802 9.505199 11.251575 10 C 3.802654 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115369 6.351139 2.387083 3.818174 12 C 3.569619 2.875827 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953378 4.140465 6.364306 2.815251 5.007903 15 C 1.744671 4.161978 7.820407 2.981612 4.308588 16 C 5.224514 1.351514 3.585325 3.725909 3.281900 17 C 6.219248 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260170 9.942394 4.323922 5.695564 19 C 6.535732 2.337101 2.342641 4.862627 4.317275 20 C 7.373149 4.107494 2.352134 4.144111 4.593588 21 C 5.819580 3.386859 5.775928 4.225312 1.341498 22 C 1.715363 6.011075 10.129105 5.047494 5.832009 23 C 7.479773 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641362 11.096621 5.128661 6.699714 25 C 7.008946 4.998160 6.173898 4.080071 2.086701 26 C 4.698798 8.731881 12.401522 6.498343 7.842374 27 C 4.972761 8.057017 11.024737 4.851507 6.790784 28 C 6.074041 10.006857 13.503219 7.428256 8.886862 29 C 6.290231 9.421853 12.245225 6.033814 7.971008 30 C 6.756129 10.315380 13.431258 7.227599 8.942944 31 C 8.189864 11.714277 14.696399 8.466612 10.204703 32 H 2.789597 2.388893 6.068038 3.304290 4.042032 33 H 3.266873 3.868572 7.410848 2.536359 2.078907 34 H 3.216434 2.282514 6.429527 3.350099 2.061162 35 H 4.400102 4.970324 6.903388 2.508307 5.191469 36 H 4.818933 3.955221 5.429823 3.119896 5.134190 37 H 3.892187 4.677703 7.063564 3.836412 5.915739 38 H 5.159652 4.537292 6.320801 0.973346 2.547339 39 H 6.418623 4.489401 4.494742 2.348036 3.910098 40 H 6.953088 2.580264 2.608275 5.832339 4.986288 41 H 8.325532 5.190410 2.590189 4.773602 5.424358 42 H 5.676768 2.968624 5.834080 4.872657 2.128624 43 H 2.451553 6.817866 11.089242 6.079585 6.629732 44 H 7.964960 5.997300 6.592029 4.683331 3.127457 45 H 4.424565 8.705432 12.639158 6.988533 8.072427 46 H 4.904316 7.432791 10.098188 3.922695 6.118407 47 H 6.775133 10.868890 14.499790 8.468415 9.800104 48 H 7.116331 9.899380 12.364264 6.201357 8.286166 6 7 8 9 10 6 N 0.000000 7 N 5.224820 0.000000 8 N 7.049320 2.253827 0.000000 9 N 7.614703 10.958452 13.049611 0.000000 10 C 3.212567 2.969935 4.411959 10.373981 0.000000 11 C 2.488154 4.469119 5.834390 10.046551 1.555593 12 C 3.590219 2.427639 3.601582 10.458248 1.547724 13 C 4.647536 3.294178 4.151073 11.797244 1.531818 14 C 2.992285 5.402928 6.896081 10.062410 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534386 16 C 5.514493 4.082365 4.242828 12.910882 2.561648 17 C 5.450078 3.619743 4.526183 12.159808 2.551252 18 C 1.380626 6.098153 7.852315 6.862654 4.404753 19 C 6.839940 4.972635 4.702325 14.200875 3.854669 20 C 6.787329 4.588563 4.960705 13.510224 3.842387 21 C 6.100812 2.198877 1.322750 12.516177 3.526181 22 C 2.315741 6.492980 7.947642 7.761998 4.759993 23 C 7.360904 5.158279 5.022426 14.445677 4.320819 24 C 2.460518 6.874331 8.790674 5.387768 5.526450 25 C 6.532127 1.322009 1.355502 12.110859 4.072690 26 C 3.739740 8.072499 9.901616 4.831521 6.815093 27 C 2.841778 6.697711 8.795133 4.832428 5.588207 28 C 4.877892 8.964663 10.882463 3.509046 7.920820 29 C 4.226070 7.744886 9.882884 3.508934 6.889183 30 C 5.070861 8.817249 10.873030 2.596000 7.951747 31 C 6.474840 9.976675 12.058203 1.158023 9.281884 32 H 3.328665 4.933888 5.913584 10.941131 2.140853 33 H 3.033950 2.720942 4.204935 9.487116 2.159551 34 H 3.995572 3.302476 3.914498 11.065442 2.200596 35 H 2.751193 5.336750 7.093576 9.271108 2.809734 36 H 4.032198 5.491673 6.787328 11.024445 2.768889 37 H 3.215346 6.409062 7.848834 10.085306 3.494321 38 H 3.797859 2.055207 4.152952 9.740337 1.936726 39 H 5.212501 3.577059 4.908175 11.445805 2.724766 40 H 7.582953 5.776267 5.184057 15.051448 4.715226 41 H 7.523455 5.203280 5.605542 13.909308 4.717900 42 H 6.400240 3.226300 2.155049 13.071928 3.916522 43 H 3.358605 7.323505 8.675112 7.725182 5.770458 44 H 7.265474 2.101903 2.150913 12.360125 4.910855 45 H 4.092392 8.463863 10.135047 5.635984 7.100213 46 H 2.469269 5.932177 8.091619 5.651793 4.804738 47 H 5.842721 9.921770 11.777409 3.488639 8.902058 48 H 4.861381 7.893036 10.094002 3.487858 7.223530 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842072 4.493778 17 C 3.548182 3.661084 1.395485 3.583111 4.888553 18 C 3.670899 4.423697 5.880132 4.269739 2.216338 19 C 4.441379 4.372716 2.449588 4.855464 5.829071 20 C 4.722695 4.816540 2.436769 4.643051 6.144651 21 C 4.797885 2.528004 3.431151 6.003091 5.393370 22 C 3.914127 4.505158 6.161813 4.777070 2.434757 23 C 5.056731 5.074417 2.789001 5.162716 6.512454 24 C 4.939840 5.570894 7.019272 5.312004 3.585224 25 C 5.598231 3.473735 4.010462 6.515855 6.179950 26 C 6.159172 6.716607 8.316778 6.568957 4.720257 27 C 5.224671 5.822216 7.024048 5.364059 4.127369 28 C 7.354166 7.855863 9.421998 7.643054 5.971358 29 C 6.588020 7.103814 8.298218 6.631011 5.513020 30 C 7.537123 8.023627 9.412986 7.668823 6.301246 31 C 8.921037 9.361514 10.721545 8.980809 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189104 2.641990 34 H 2.721569 1.089888 2.897709 4.203726 3.032332 35 H 2.160379 4.171546 3.510873 1.090479 2.737330 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686445 3.765762 3.750081 39 H 3.734349 3.917317 2.133453 3.576357 4.908110 40 H 5.159647 5.044413 3.426063 5.647462 6.479545 41 H 5.603600 5.735986 3.423553 5.339170 6.998871 42 H 4.941874 2.860904 3.751950 6.230071 5.527927 43 H 4.948928 5.362887 7.158450 5.825837 3.494337 44 H 6.457744 4.456822 4.797717 7.243017 7.037706 45 H 6.334177 6.887204 8.583442 6.863096 4.839223 46 H 4.579997 5.212745 6.172623 4.622270 3.727307 47 H 8.291486 8.764157 10.409940 8.611898 6.866474 48 H 7.059689 7.540726 8.549403 6.971577 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767489 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401584 4.185876 6.868526 4.128876 4.805684 22 C 6.651427 7.246891 1.368359 8.006978 8.521083 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910268 7.745736 1.475051 9.257620 9.116915 25 C 4.533775 4.154344 7.383659 5.130478 4.786737 26 C 9.125241 9.106567 2.508086 10.486775 10.473627 27 C 8.098381 7.515912 2.484279 9.394694 8.888343 28 C 10.321113 10.100869 3.778925 11.674093 11.479337 29 C 9.421820 8.687399 3.763702 10.699799 10.047166 30 C 10.453327 9.913217 4.266679 11.770255 11.286015 31 C 11.807310 11.138917 5.704639 13.108805 12.500369 32 H 2.765817 3.845694 4.315068 3.985492 4.810487 33 H 4.123062 4.471048 3.658271 5.449168 5.722676 34 H 2.942117 4.210393 4.678874 4.230088 5.210257 35 H 4.552810 3.775092 4.070736 5.569215 4.934510 36 H 3.383034 2.957976 5.335179 4.158126 3.802929 37 H 4.575415 4.589123 4.290359 5.533030 5.540165 38 H 3.962986 2.852511 4.917311 5.013085 4.166521 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334837 4.694005 7.093382 3.997011 5.205265 43 H 7.566884 8.281937 2.213608 8.913897 9.544529 44 H 5.408046 4.673713 8.124524 5.877134 5.189396 45 H 9.248791 9.498292 2.735455 10.613621 10.840181 46 H 7.329481 6.550643 2.673134 8.580915 7.912124 47 H 11.257259 11.134354 4.655281 12.619155 12.511493 48 H 9.760954 8.771226 4.633783 10.983289 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756793 8.825573 0.000000 24 C 7.932661 2.536754 9.768172 0.000000 25 C 2.091380 7.701584 5.218116 8.161550 0.000000 26 C 9.016689 3.022851 11.071968 1.401331 9.327163 27 C 8.097731 3.766676 9.713783 1.400830 7.978417 28 C 10.092652 4.404630 12.174691 2.421930 10.200895 29 C 9.278283 4.948049 10.948606 2.421955 8.979510 30 C 10.209967 5.203196 12.118233 2.791769 10.042139 31 C 11.472145 6.616983 13.395279 4.229745 11.160867 32 H 4.769915 4.230656 4.837880 5.697189 5.924885 33 H 3.245935 3.816543 6.102168 4.690361 3.888579 34 H 2.642889 4.443046 5.188465 5.969781 4.134628 35 H 6.321160 4.869409 5.695645 4.862483 6.510624 36 H 5.984889 5.798555 4.303495 6.374877 6.461488 37 H 6.875298 4.678240 5.931024 5.331020 7.535738 38 H 3.771041 5.621909 5.057839 5.622009 3.251373 39 H 4.681276 7.217049 3.372359 7.354218 4.239331 40 H 4.580737 8.523526 2.163012 9.986187 5.828811 41 H 5.642707 9.388621 2.141469 9.781376 5.301372 42 H 1.081183 6.860303 4.882264 8.271662 3.152296 43 H 7.556096 1.079913 9.796088 2.941718 8.487503 44 H 3.135697 8.551164 5.751591 8.773859 1.080495 45 H 9.161740 2.727307 11.317066 2.161939 9.694157 46 H 7.452093 4.030742 8.802832 2.146602 7.216401 47 H 10.967324 5.068590 13.169408 3.406316 11.137865 48 H 9.607191 5.890278 11.100385 3.406658 9.083297 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805640 6.152141 8.075713 7.531147 8.391602 33 H 5.791009 4.968516 6.890043 6.212710 7.070284 34 H 7.000891 6.436879 8.233037 7.758055 8.565595 35 H 6.182772 4.661283 7.123072 5.844559 6.977062 36 H 7.650661 6.348507 8.708096 7.583913 8.677952 37 H 6.461613 5.534659 7.555164 6.775346 7.690773 38 H 6.961064 5.265401 7.823504 6.355139 7.558988 39 H 8.745034 6.945282 9.631407 8.024838 9.310719 40 H 11.157123 10.229991 12.392812 11.561929 12.577260 41 H 11.162609 9.422456 12.094648 10.502265 11.793794 42 H 9.285919 8.598179 10.441545 9.833458 10.689231 43 H 2.916435 4.304145 4.247116 5.302376 5.277111 44 H 9.946165 8.446723 10.719060 9.338819 10.440348 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395818 3.329842 0.000000 34 H 9.944230 2.562702 1.782589 0.000000 35 H 8.225649 3.061660 4.268076 4.699100 0.000000 36 H 9.962456 2.502749 4.747443 4.522410 1.777525 37 H 9.003378 2.488263 4.908822 4.831631 1.774765 38 H 8.739340 4.038688 2.567068 3.506802 3.449901 39 H 10.467702 4.299870 4.513671 4.670839 3.444436 40 H 13.942302 4.520555 6.127526 4.696456 6.455537 41 H 12.944053 5.784577 6.577342 6.217746 5.485595 42 H 11.998132 4.678505 3.636793 2.534850 6.707003 43 H 6.619222 5.166829 4.631547 5.204889 5.932003 44 H 11.470928 6.865012 4.778154 5.186414 7.124647 45 H 4.587410 6.826082 5.996190 7.005312 6.638234 46 H 4.600929 5.591834 4.464423 5.936716 3.820841 47 H 2.674192 8.951253 7.785091 9.073351 8.137816 48 H 2.673171 8.067472 6.698070 8.297813 6.072992 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800759 0.000000 39 H 3.093386 4.631362 2.391059 0.000000 40 H 4.977872 6.202298 5.988739 4.955757 0.000000 41 H 4.459624 6.229433 4.725966 2.502005 4.297544 42 H 6.205819 6.991663 4.582244 5.346689 4.211636 43 H 6.842895 5.655457 6.600194 8.272007 9.364270 44 H 7.148120 8.296826 3.768506 4.600385 6.604092 45 H 7.950567 6.661300 7.481509 9.248912 11.196146 46 H 5.532145 4.945157 4.343730 5.923236 9.467845 47 H 9.688483 8.460733 8.857928 10.691075 13.300759 48 H 7.839250 7.199059 6.447344 8.003396 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.430954 7.511396 0.000000 44 H 5.504407 4.168696 9.340389 0.000000 45 H 11.600739 9.309174 2.267595 10.392462 0.000000 46 H 8.400486 8.019901 4.773707 7.653125 4.295278 47 H 13.147823 11.269432 4.703300 11.666511 2.461430 48 H 10.446680 10.252921 6.322222 9.328058 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549846136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000761 -0.000003102 -0.000001949 2 9 0.000000476 -0.000002414 -0.000000161 3 9 -0.000000215 0.000001278 0.000000521 4 8 -0.000000317 0.000001406 0.000000700 5 7 0.000000157 -0.000001174 0.000003100 6 7 0.000000120 -0.000000123 -0.000001590 7 7 -0.000000334 0.000000286 0.000003880 8 7 -0.000000210 -0.000001488 0.000005084 9 7 -0.000000443 0.000002760 -0.000000970 10 6 -0.000000066 0.000000019 0.000000197 11 6 0.000000199 -0.000000434 -0.000001591 12 6 0.000000184 -0.000001481 0.000001503 13 6 0.000000028 0.000000383 0.000000329 14 6 -0.000000021 0.000001068 -0.000002750 15 6 0.000000267 -0.000001157 -0.000001619 16 6 0.000000078 -0.000000885 0.000000086 17 6 -0.000000412 0.000001897 0.000000577 18 6 0.000000376 -0.000001175 -0.000001618 19 6 0.000000146 -0.000000613 0.000000182 20 6 -0.000000471 0.000002255 0.000000696 21 6 0.000000048 -0.000001890 0.000003933 22 6 0.000000583 -0.000002785 -0.000001915 23 6 -0.000000271 0.000000997 0.000000411 24 6 0.000000138 -0.000000296 -0.000001516 25 6 -0.000000200 0.000000230 0.000005286 26 6 0.000000327 -0.000001126 -0.000001895 27 6 -0.000000160 0.000001306 -0.000000986 28 6 0.000000201 -0.000000309 -0.000001835 29 6 -0.000000286 0.000002107 -0.000000849 30 6 -0.000000135 0.000001293 -0.000001237 31 6 -0.000000458 0.000002046 -0.000000999 32 1 0.000000381 -0.000001419 -0.000001946 33 1 0.000000187 -0.000001423 0.000001561 34 1 0.000000440 -0.000002583 0.000001025 35 1 -0.000000231 0.000002004 -0.000002411 36 1 -0.000000123 0.000001479 -0.000002725 37 1 0.000000126 0.000000667 -0.000004026 38 1 -0.000000419 0.000001543 0.000001853 39 1 -0.000000601 0.000002902 0.000000758 40 1 0.000000295 -0.000001596 -0.000000044 41 1 -0.000000710 0.000003479 0.000000914 42 1 0.000000398 -0.000003175 0.000003393 43 1 0.000000813 -0.000003737 -0.000001999 44 1 -0.000000583 0.000001016 0.000006162 45 1 0.000000598 -0.000002355 -0.000002337 46 1 -0.000000345 0.000001939 -0.000000706 47 1 0.000000301 -0.000000970 -0.000002057 48 1 -0.000000615 0.000003350 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000046 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= -8.64D-12 DEPred=-3.96D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.44062152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A71 2.07702 0.00000 0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 -0.00000 -0.00000 2.10039 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00615 D4 3.12655 0.00000 0.00000 0.00001 0.00001 3.12655 D5 -2.89925 0.00000 0.00000 0.00000 0.00000 -2.89925 D6 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82039 D7 1.30180 -0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02893 -0.00000 0.00000 -0.00002 -0.00002 3.02891 D9 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 -0.00001 -0.00001 -1.02004 D11 1.05718 -0.00000 0.00000 -0.00001 -0.00001 1.05716 D12 3.12665 0.00000 0.00000 -0.00001 -0.00001 3.12663 D13 1.96619 -0.00000 0.00000 -0.00004 -0.00004 1.96615 D14 -2.23979 -0.00000 0.00000 -0.00004 -0.00004 -2.23983 D15 -0.17032 -0.00000 0.00000 -0.00004 -0.00004 -0.17036 D16 -0.01991 0.00000 0.00000 -0.00000 -0.00000 -0.01992 D17 3.12876 -0.00000 0.00000 -0.00000 -0.00000 3.12876 D18 -3.01902 0.00000 0.00000 0.00002 0.00002 -3.01900 D19 0.12965 0.00000 0.00000 0.00002 0.00002 0.12967 D20 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D21 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 0.00000 0.00000 0.00000 -0.00410 D25 3.13225 0.00000 0.00000 -0.00000 -0.00000 3.13225 D26 0.01606 -0.00000 0.00000 0.00000 0.00000 0.01606 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00733 0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D30 -0.92775 -0.00000 0.00000 -0.00000 -0.00000 -0.92776 D31 1.22533 -0.00000 0.00000 -0.00000 -0.00000 1.22533 D32 -3.00830 -0.00000 0.00000 -0.00000 -0.00000 -3.00830 D33 -2.99383 -0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 -0.84074 -0.00000 0.00000 -0.00000 -0.00000 -0.84074 D35 1.20881 -0.00000 0.00000 -0.00000 -0.00000 1.20881 D36 1.16618 0.00000 0.00000 -0.00000 -0.00000 1.16618 D37 -2.96391 -0.00000 0.00000 -0.00000 -0.00000 -2.96392 D38 -0.91436 -0.00000 0.00000 -0.00000 -0.00000 -0.91436 D39 1.29073 0.00000 0.00000 0.00000 0.00000 1.29074 D40 -0.78969 0.00000 0.00000 0.00001 0.00001 -0.78969 D41 -2.90089 -0.00000 0.00000 0.00001 0.00001 -2.90089 D42 -2.94473 0.00000 0.00000 0.00000 0.00000 -2.94472 D43 1.25803 0.00000 0.00000 0.00001 0.00001 1.25803 D44 -0.85317 -0.00000 0.00000 0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 0.00001 0.00001 -2.91244 D47 1.25954 -0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04227 D49 0.10069 0.00000 0.00000 0.00000 0.00000 0.10070 D50 1.18266 0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93614 0.00000 0.00000 0.00000 0.00000 -0.93614 D53 2.20682 0.00000 0.00000 0.00000 0.00000 2.20682 D54 1.10635 -0.00000 0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 -0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 -0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 0.00000 0.00000 -0.00000 -0.00000 3.11955 D59 1.02711 0.00000 0.00000 -0.00000 -0.00000 1.02710 D60 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 -0.00000 0.00000 -0.00000 -0.00000 1.05354 D62 -1.03890 -0.00000 0.00000 -0.00000 -0.00000 -1.03891 D63 1.86194 -0.00000 0.00000 -0.00001 -0.00001 1.86194 D64 -1.28270 -0.00000 0.00000 -0.00000 -0.00000 -1.28270 D65 -2.25687 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0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 0.00000 0.00000 -0.00001 -0.00001 -3.12657 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13887 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95671 -0.00000 0.00000 -0.00006 -0.00006 -2.95677 D90 0.18496 -0.00000 0.00000 -0.00006 -0.00006 0.18491 D91 0.19312 -0.00000 0.00000 -0.00006 -0.00006 0.19306 D92 -2.94839 -0.00000 0.00000 -0.00006 -0.00006 -2.94845 D93 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 0.00000 -0.00001 -0.00001 0.02123 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 -0.00001 -0.00001 -3.12045 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12428 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.355228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551638 2.612941 2 9 0 -3.555108 -0.922822 1.741015 3 9 0 -6.939244 -0.986334 -1.489718 4 8 0 -0.783655 0.305922 -1.222761 5 7 0 -2.202678 2.004551 0.783923 6 7 0 1.568937 -1.037413 0.238785 7 7 0 -1.993811 2.742354 -0.325997 8 7 0 -3.828399 3.466493 0.764714 9 7 0 8.696026 0.782017 -1.730465 10 6 0 -1.506523 -0.179895 -0.117312 11 6 0 -0.867708 -1.538424 0.290345 12 6 0 -1.386804 0.833844 1.046067 13 6 0 -2.976335 -0.397627 -0.489750 14 6 0 -0.783179 -2.491304 -0.904680 15 6 0 0.498408 -1.350259 0.899354 16 6 0 -3.934559 -0.763545 0.453678 17 6 0 -3.420662 -0.238446 -1.802996 18 6 0 2.668662 -0.933045 1.066939 19 6 0 -5.270120 -0.967440 0.153947 20 6 0 -4.752566 -0.434074 -2.157539 21 6 0 -3.305292 2.438779 1.412658 22 6 0 2.415557 -1.174317 2.389865 23 6 0 -5.652250 -0.795291 -1.167888 24 6 0 3.973402 -0.574191 0.479866 25 6 0 -2.992486 3.607953 -0.292938 26 6 0 5.157648 -0.666609 1.223337 27 6 0 4.033536 -0.131462 -0.847801 28 6 0 6.374793 -0.316654 0.660810 29 6 0 5.246270 0.219499 -1.421642 30 6 0 6.420278 0.128606 -0.665929 31 6 0 7.680879 0.490537 -1.255563 32 1 0 -1.519935 -1.970044 1.056756 33 1 0 -0.342313 1.143742 1.130190 34 1 0 -1.717423 0.407332 1.992975 35 1 0 -0.124240 -2.073161 -1.666323 36 1 0 -1.773017 -2.650696 -1.338325 37 1 0 -0.383643 -3.455774 -0.584251 38 1 0 -1.025744 1.241070 -1.342310 39 1 0 -2.695424 0.037669 -2.559348 40 1 0 -5.980281 -1.247171 0.921806 41 1 0 -5.094448 -0.311514 -3.178039 42 1 0 -3.673226 1.985787 2.322812 43 1 0 3.094759 -1.143888 3.228894 44 1 0 -3.114170 4.364728 -1.054484 45 1 0 5.135027 -1.025728 2.246423 46 1 0 3.116521 -0.064254 -1.421086 47 1 0 7.289139 -0.391357 1.238451 48 1 0 5.289855 0.564313 -2.448629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444230 0.000000 3 F 8.739895 4.679108 0.000000 4 O 4.531798 4.239662 6.295432 0.000000 5 N 4.975172 3.363719 6.045651 2.987599 0.000000 6 N 2.561260 5.340942 8.682135 3.078206 4.876044 7 N 5.885871 4.488173 6.301957 2.864413 1.349036 8 N 7.044486 4.504879 5.881113 4.817647 2.186460 9 N 9.345425 12.847099 15.736795 9.505198 11.251600 10 C 3.802650 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351139 2.387083 3.818172 12 C 3.569612 2.875825 6.369681 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826879 14 C 3.953381 4.140463 6.364302 2.815252 5.007901 15 C 1.744671 4.161981 7.820407 2.981609 4.308589 16 C 5.224518 1.351514 3.585325 3.725909 3.281894 17 C 6.219247 3.611988 3.610803 2.754417 3.634098 18 C 2.535090 6.260176 9.942394 4.323917 5.695571 19 C 6.535736 2.337101 2.342641 4.862627 4.317268 20 C 7.373150 4.107494 2.352134 4.144111 4.593585 21 C 5.819579 3.386826 5.775880 4.225301 1.341499 22 C 1.715362 6.011081 10.129107 5.047488 5.832011 23 C 7.479777 3.588312 1.340308 4.991883 4.852651 24 C 3.981171 7.641368 11.096619 5.128658 6.699726 25 C 7.008940 4.998143 6.173869 4.080063 2.086701 26 C 4.698799 8.731882 12.401520 6.498330 7.842359 27 C 4.972763 8.057030 11.024734 4.851518 6.790835 28 C 6.074041 10.006859 13.503215 7.428245 8.886854 29 C 6.290233 9.421866 12.245220 6.033823 7.971058 30 C 6.756130 10.315387 13.431253 7.227597 8.942965 31 C 8.189866 11.714285 14.696393 8.466611 10.204727 32 H 2.789599 2.388894 6.068041 3.304289 4.042028 33 H 3.266868 3.868572 7.410846 2.536357 2.078907 34 H 3.216427 2.282516 6.429531 3.350099 2.061162 35 H 4.400105 4.970322 6.903381 2.508309 5.191469 36 H 4.818936 3.955216 5.429818 3.119900 5.134187 37 H 3.892192 4.677703 7.063562 3.836413 5.915737 38 H 5.159644 4.537291 6.320802 0.973346 2.547341 39 H 6.418620 4.489401 4.494741 2.348038 3.910100 40 H 6.953095 2.580265 2.608274 5.832339 4.986280 41 H 8.325532 5.190410 2.590189 4.773602 5.424356 42 H 5.676771 2.968576 5.834018 4.872643 2.128624 43 H 2.451551 6.817873 11.089245 6.079579 6.629736 44 H 7.964952 5.997285 6.592001 4.683324 3.127458 45 H 4.424565 8.705428 12.639158 6.988514 8.072386 46 H 4.904319 7.432810 10.098186 3.922721 6.118489 47 H 6.775133 10.868888 14.499786 8.468398 9.800080 48 H 7.116334 9.899397 12.364258 6.201375 8.286238 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958471 13.049657 0.000000 10 C 3.212568 2.969939 4.411941 10.373984 0.000000 11 C 2.488154 4.469121 5.834373 10.046549 1.555593 12 C 3.590225 2.427638 3.601580 10.458265 1.547725 13 C 4.647535 3.294183 4.151037 11.797244 1.531818 14 C 2.992283 5.402932 6.896055 10.062399 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514494 4.082367 4.242785 12.910884 2.561647 17 C 5.450074 3.619751 4.526141 12.159800 2.551252 18 C 1.380626 6.098155 7.852329 6.862654 4.404754 19 C 6.839941 4.972636 4.702271 14.200875 3.854669 20 C 6.787325 4.588570 4.960653 13.510215 3.842386 21 C 6.100820 2.198877 1.322750 12.516219 3.526165 22 C 2.315741 6.492977 7.947655 7.762001 4.759992 23 C 7.360902 5.158283 5.022368 14.445672 4.320819 24 C 2.460518 6.874338 8.790697 5.387768 5.526451 25 C 6.532131 1.322008 1.355503 12.110893 4.072680 26 C 3.739744 8.072474 9.901611 4.831520 6.815086 27 C 2.841772 6.697761 8.795197 4.832428 5.588220 28 C 4.877894 8.964645 10.882468 3.509046 7.920815 29 C 4.226065 7.744935 9.882952 3.508934 6.889195 30 C 5.070860 8.817263 10.873068 2.595999 7.951750 31 C 6.474839 9.976693 12.058246 1.158023 9.281888 32 H 3.328664 4.933889 5.913563 10.941130 2.140853 33 H 3.033960 2.720935 4.204943 9.487137 2.159551 34 H 3.995577 3.302476 3.914500 11.065457 2.200597 35 H 2.751192 5.336755 7.093553 9.271098 2.809733 36 H 4.032196 5.491679 6.787294 11.024434 2.768889 37 H 3.215342 6.409066 7.848811 10.085290 3.494320 38 H 3.797857 2.055213 4.152942 9.740340 1.936727 39 H 5.212496 3.577070 4.908141 11.445796 2.724767 40 H 7.582955 5.776267 5.184004 15.051450 4.715226 41 H 7.523451 5.203288 5.605490 13.909294 4.717900 42 H 6.400248 3.226300 2.155050 13.071974 3.916501 43 H 3.358605 7.323501 8.675132 7.725189 5.770457 44 H 7.265478 2.101903 2.150913 12.360158 4.910847 45 H 4.092401 8.463812 10.135014 5.635982 7.100201 46 H 2.469257 5.932265 8.091713 5.651793 4.804762 47 H 5.842725 9.921734 11.777397 3.488639 8.902049 48 H 4.861374 7.893113 10.094096 3.487858 7.223547 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530754 3.902101 3.060325 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842068 4.493780 17 C 3.548181 3.661085 1.395485 3.583107 4.888551 18 C 3.670899 4.423703 5.880132 4.269738 2.216339 19 C 4.441380 4.372716 2.449588 4.855460 5.829073 20 C 4.722695 4.816541 2.436770 4.643047 6.144650 21 C 4.797869 2.528003 3.431118 6.003069 5.393369 22 C 3.914127 4.505159 6.161812 4.777069 2.434756 23 C 5.056731 5.074417 2.789001 5.162712 6.512455 24 C 4.939839 5.570903 7.019272 5.312000 3.585225 25 C 5.598223 3.473734 4.010444 6.515842 6.179948 26 C 6.159177 6.716595 8.316772 6.568972 4.720261 27 C 5.224664 5.822254 7.024054 5.364031 4.127366 28 C 7.354168 7.855855 9.421992 7.643063 5.971360 29 C 6.588014 7.103850 8.298223 6.630984 5.513017 30 C 7.537121 8.023642 9.412986 7.668815 6.301246 31 C 8.921034 9.361530 10.721544 8.980800 7.721404 32 H 1.095026 2.807068 2.642968 2.159110 2.117219 33 H 2.859265 1.092738 3.455155 4.189107 2.641994 34 H 2.721568 1.089888 2.897714 4.203726 3.032332 35 H 2.160379 4.171548 3.510867 1.090479 2.737331 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010393 1.092020 2.722552 38 H 3.227402 2.449601 2.686445 3.765763 3.750078 39 H 3.734349 3.917320 2.133454 3.576354 4.908108 40 H 5.159649 5.044412 3.426063 5.647459 6.479548 41 H 5.603599 5.735987 3.423553 5.339165 6.998869 42 H 4.941853 2.860904 3.751909 6.230041 5.527925 43 H 4.948927 5.362888 7.158450 5.825836 3.494336 44 H 6.457737 4.456821 4.797702 7.243006 7.037704 45 H 6.334187 6.887173 8.583435 6.863128 4.839230 46 H 4.579985 5.212808 6.172635 4.622219 3.727300 47 H 8.291491 8.764138 10.409932 8.611916 6.866477 48 H 7.059679 7.540778 8.549411 6.971536 6.150817 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767486 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401543 4.185842 6.868541 4.128829 4.805642 22 C 6.651431 7.246888 1.368359 8.006982 8.521082 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910271 7.745732 1.475051 9.257622 9.116911 25 C 4.533754 4.154323 7.383666 5.130453 4.786712 26 C 9.125240 9.106559 2.508086 10.486774 10.473621 27 C 8.098390 7.515910 2.484279 9.394699 8.888339 28 C 10.321112 10.100861 3.778926 11.674092 11.479329 29 C 9.421827 8.687396 3.763702 10.699802 10.047160 30 C 10.453330 9.913211 4.266680 11.770256 11.286007 31 C 11.807312 11.138910 5.704640 13.108806 12.500361 32 H 2.765819 3.845696 4.315069 3.985494 4.810489 33 H 4.123062 4.471046 3.658280 5.449167 5.722675 34 H 2.942122 4.210397 4.678878 4.230092 5.210262 35 H 4.552805 3.775084 4.070736 5.569209 4.934501 36 H 3.383028 2.957973 5.335179 4.158119 3.802925 37 H 4.575413 4.589120 4.290356 5.533028 5.540163 38 H 3.962986 2.852513 4.917306 5.013086 4.166522 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153606 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869725 3.400475 1.083201 42 H 3.334783 4.693963 7.093401 3.996948 5.205214 43 H 7.566889 8.281935 2.213609 8.913901 9.544528 44 H 5.408028 4.673695 8.124530 5.877112 5.189372 45 H 9.248787 9.498285 2.735457 10.613620 10.840177 46 H 7.329494 6.550646 2.673134 8.580922 7.912122 47 H 11.257255 11.134344 4.655281 12.619152 12.511484 48 H 9.760964 8.771224 4.633784 10.983294 10.096125 21 22 23 24 25 21 C 0.000000 22 C 6.836484 0.000000 23 C 4.756747 8.825575 0.000000 24 C 7.932684 2.536755 9.768170 0.000000 25 C 2.091380 7.701589 5.218088 8.161565 0.000000 26 C 9.016687 3.022849 11.071965 1.401331 9.327146 27 C 8.097791 3.766681 9.713782 1.400830 7.978476 28 C 10.092658 4.404630 12.174686 2.421930 10.200887 29 C 9.278345 4.948054 10.948604 2.421956 8.979571 30 C 10.210002 5.203199 12.118229 2.791769 10.042166 31 C 11.472184 6.616985 13.395274 4.229745 11.160898 32 H 4.769894 4.230657 4.837883 5.697189 5.924874 33 H 3.245945 3.816546 6.102167 4.690374 3.888579 34 H 2.642892 4.443046 5.188470 5.969789 4.134629 35 H 6.321141 4.869410 5.695637 4.862480 6.510613 36 H 5.984859 5.798555 4.303490 6.374874 6.461472 37 H 6.875278 4.678240 5.931022 5.331013 7.535726 38 H 3.771034 5.621902 5.057840 5.622007 3.251367 39 H 4.681249 7.217045 3.372359 7.354212 4.239314 40 H 4.580691 8.523532 2.163012 9.986191 5.828786 41 H 5.642667 9.388619 2.141469 9.781369 5.301347 42 H 1.081183 6.860323 4.882204 8.271690 3.152297 43 H 7.556115 1.079913 9.796090 2.941721 8.487511 44 H 3.135697 8.551166 5.751566 8.773872 1.080495 45 H 9.161712 2.727301 11.317065 2.161939 9.694112 46 H 7.452179 4.030749 8.802833 2.146602 7.216495 47 H 10.967315 5.068588 13.169403 3.406316 11.137838 48 H 9.607274 5.890284 11.100382 3.406659 9.083387 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805645 6.152135 8.075717 7.531141 8.391601 33 H 5.790994 4.968565 6.890035 6.212755 7.070303 34 H 7.000878 6.436912 8.233030 7.758087 8.565608 35 H 6.182788 4.661252 7.123082 5.844530 6.977054 36 H 7.650675 6.348481 8.708105 7.583887 8.677944 37 H 6.461634 5.534616 7.555177 6.775306 7.690760 38 H 6.961044 5.265425 7.823487 6.355161 7.558989 39 H 8.745024 6.945279 9.631396 8.024833 9.310710 40 H 11.157125 10.229997 12.392814 11.561934 12.577263 41 H 11.162602 9.422448 12.094639 10.502255 11.793783 42 H 9.285924 8.598238 10.441559 9.833520 10.689271 43 H 2.916430 4.304155 4.247116 5.302387 5.277117 44 H 9.946145 8.446783 10.719048 9.338881 10.440374 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395838 3.329842 0.000000 34 H 9.944245 2.562699 1.782590 0.000000 35 H 8.225640 3.061660 4.268080 4.699101 0.000000 36 H 9.962446 2.502749 4.747445 4.522409 1.777525 37 H 9.003362 2.488264 4.908825 4.831630 1.774765 38 H 8.739343 4.038688 2.567063 3.506803 3.449902 39 H 10.467693 4.299872 4.513670 4.670843 3.444428 40 H 13.942305 4.520558 6.127526 4.696461 6.455532 41 H 12.944040 5.784579 6.577340 6.217751 5.485586 42 H 11.998176 4.678478 3.636807 2.534852 6.706978 43 H 6.619229 5.166829 4.631552 5.204890 5.932003 44 H 11.470958 6.865003 4.778153 5.186414 7.124637 45 H 4.587409 6.826094 5.996151 7.005281 6.638267 46 H 4.600929 5.591822 4.464504 5.936769 3.820783 47 H 2.674192 8.951260 7.785069 9.073333 8.137835 48 H 2.673171 8.067462 6.698134 8.297857 6.072948 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093386 4.631359 2.391063 0.000000 40 H 4.977866 6.202298 5.988739 4.955758 0.000000 41 H 4.459622 6.229430 4.725967 2.502005 4.297544 42 H 6.205778 6.991634 4.582235 5.346657 4.211572 43 H 6.842894 5.655455 6.600188 8.272003 9.364277 44 H 7.148107 8.296816 3.768502 4.600370 6.604069 45 H 7.950598 6.661347 7.481476 9.248903 11.196148 46 H 5.532098 4.945083 4.343782 5.923237 9.467854 47 H 9.688501 8.460761 8.857902 10.691063 13.300759 48 H 7.839210 7.198999 6.447383 8.003393 11.901986 41 42 43 44 45 41 H 0.000000 42 H 6.128362 0.000000 43 H 10.430952 7.511422 0.000000 44 H 5.504383 4.168697 9.340395 0.000000 45 H 11.600735 9.309155 2.267577 10.392413 0.000000 46 H 8.400479 8.019982 4.773720 7.653222 4.295278 47 H 13.147813 11.269431 4.703295 11.666479 2.461429 48 H 10.446668 10.253002 6.322235 9.328153 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894076 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7560330231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 5.11D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 3685 242. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003487 -0.000002033 2 9 0.000000386 -0.000002441 -0.000000191 3 9 -0.000000294 0.000001279 0.000000504 4 8 -0.000000401 0.000001440 0.000000660 5 7 -0.000000111 -0.000001210 0.000002909 6 7 0.000000203 -0.000000485 -0.000001473 7 7 -0.000000451 -0.000000194 0.000003664 8 7 -0.000000317 -0.000001360 0.000004937 9 7 -0.000000415 0.000002754 -0.000000979 10 6 0.000000168 -0.000000024 0.000000342 11 6 0.000000119 -0.000000418 -0.000001549 12 6 0.000000210 -0.000001249 0.000001386 13 6 -0.000000220 0.000000394 0.000000228 14 6 -0.000000008 0.000000896 -0.000002806 15 6 0.000000327 -0.000000791 -0.000001651 16 6 0.000000256 -0.000000875 0.000000159 17 6 -0.000000472 0.000001979 0.000000582 18 6 0.000000220 -0.000001165 -0.000001716 19 6 0.000000029 -0.000000612 0.000000069 20 6 -0.000000440 0.000002257 0.000000703 21 6 0.000000515 -0.000001850 0.000004046 22 6 0.000000704 -0.000002518 -0.000001785 23 6 -0.000000163 0.000000957 0.000000449 24 6 0.000000175 -0.000000341 -0.000001519 25 6 -0.000000173 0.000000509 0.000005718 26 6 0.000000389 -0.000001138 -0.000001917 27 6 -0.000000245 0.000001373 -0.000001037 28 6 0.000000128 -0.000000374 -0.000001742 29 6 -0.000000302 0.000002097 -0.000000729 30 6 -0.000000038 0.000001307 -0.000001310 31 6 -0.000000481 0.000002086 -0.000001019 32 1 0.000000452 -0.000001438 -0.000001976 33 1 0.000000130 -0.000001416 0.000001622 34 1 0.000000407 -0.000002623 0.000000965 35 1 -0.000000226 0.000002030 -0.000002377 36 1 -0.000000090 0.000001479 -0.000002701 37 1 0.000000129 0.000000677 -0.000004038 38 1 -0.000000421 0.000001549 0.000001896 39 1 -0.000000539 0.000002913 0.000000823 40 1 0.000000335 -0.000001613 0.000000003 41 1 -0.000000729 0.000003475 0.000000920 42 1 0.000000338 -0.000003116 0.000003379 43 1 0.000000863 -0.000003681 -0.000002034 44 1 -0.000000579 0.000001016 0.000006154 45 1 0.000000583 -0.000002404 -0.000002352 46 1 -0.000000320 0.000001962 -0.000000671 47 1 0.000000317 -0.000000998 -0.000002078 48 1 -0.000000626 0.000003394 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006154 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000062 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.09D-11 DEPred=-2.36D-11 R=-8.88D-01 Trust test=-8.88D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12430 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.62575577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37980 0.62020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 -0.00000 0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 -0.00000 0.00000 1.56105 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 -0.00000 0.00000 2.26362 A6 1.95024 0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 -0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 -0.00000 0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 -0.00000 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0.00000 -0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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=-3.238708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757144 -1.551635 2.612944 2 9 0 -3.555110 -0.922816 1.741017 3 9 0 -6.939245 -0.986344 -1.489717 4 8 0 -0.783657 0.305913 -1.222765 5 7 0 -2.202677 2.004553 0.783911 6 7 0 1.568936 -1.037417 0.238786 7 7 0 -1.993815 2.742346 -0.326015 8 7 0 -3.828383 3.466510 0.764711 9 7 0 8.696023 0.782027 -1.730461 10 6 0 -1.506524 -0.179899 -0.117314 11 6 0 -0.867709 -1.538427 0.290349 12 6 0 -1.386805 0.833845 1.046061 13 6 0 -2.976336 -0.397631 -0.489751 14 6 0 -0.783180 -2.491312 -0.904672 15 6 0 0.498407 -1.350259 0.899357 16 6 0 -3.934561 -0.763544 0.453679 17 6 0 -3.420663 -0.238458 -1.802997 18 6 0 2.668661 -0.933045 1.066940 19 6 0 -5.270121 -0.967441 0.153949 20 6 0 -4.752567 -0.434088 -2.157540 21 6 0 -3.305278 2.438797 1.412657 22 6 0 2.415556 -1.174310 2.389867 23 6 0 -5.652251 -0.795299 -1.167887 24 6 0 3.973400 -0.574190 0.479867 25 6 0 -2.992480 3.607957 -0.292949 26 6 0 5.157651 -0.666647 1.223326 27 6 0 4.033529 -0.131420 -0.847787 28 6 0 6.374796 -0.316690 0.660800 29 6 0 5.246263 0.219543 -1.421626 30 6 0 6.420276 0.128612 -0.665926 31 6 0 7.680876 0.490545 -1.255559 32 1 0 -1.519936 -1.970044 1.056762 33 1 0 -0.342312 1.143742 1.130183 34 1 0 -1.717424 0.407338 1.992970 35 1 0 -0.124241 -2.073172 -1.666317 36 1 0 -1.773018 -2.650706 -1.338316 37 1 0 -0.383643 -3.455780 -0.584238 38 1 0 -1.025748 1.241060 -1.342319 39 1 0 -2.695424 0.037654 -2.559350 40 1 0 -5.980283 -1.247168 0.921809 41 1 0 -5.094449 -0.311533 -3.178040 42 1 0 -3.673206 1.985814 2.322818 43 1 0 3.094759 -1.143873 3.228896 44 1 0 -3.114165 4.364728 -1.054499 45 1 0 5.135034 -1.025800 2.246399 46 1 0 3.116510 -0.064184 -1.421062 47 1 0 7.289146 -0.391422 1.238430 48 1 0 5.289844 0.564389 -2.448603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444233 0.000000 3 F 8.739896 4.679107 0.000000 4 O 4.531800 4.239662 6.295431 0.000000 5 N 4.975175 3.363721 6.045654 2.987599 0.000000 6 N 2.561260 5.340944 8.682135 3.078207 4.876044 7 N 5.885875 4.488171 6.301952 2.864411 1.349036 8 N 7.044487 4.504890 5.881141 4.817654 2.186460 9 N 9.345424 12.847098 15.736794 9.505197 11.251591 10 C 3.802651 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115372 6.351139 2.387083 3.818173 12 C 3.569615 2.875826 6.369682 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826880 14 C 3.953380 4.140465 6.364302 2.815253 5.007902 15 C 1.744671 4.161983 7.820407 2.981610 4.308590 16 C 5.224519 1.351514 3.585325 3.725909 3.281895 17 C 6.219247 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260177 9.942394 4.323918 5.695570 19 C 6.535737 2.337101 2.342641 4.862627 4.317270 20 C 7.373150 4.107494 2.352134 4.144111 4.593587 21 C 5.819580 3.386839 5.775905 4.225307 1.341499 22 C 1.715362 6.011083 10.129107 5.047488 5.832010 23 C 7.479777 3.588312 1.340308 4.991882 4.852654 24 C 3.981171 7.641369 11.096619 5.128658 6.699723 25 C 7.008943 4.998147 6.173881 4.080067 2.086701 26 C 4.698799 8.731887 12.401520 6.498336 7.842374 27 C 4.972762 8.057025 11.024732 4.851510 6.790808 28 C 6.074041 10.006863 13.503216 7.428250 8.886865 29 C 6.290232 9.421861 12.245219 6.033816 7.971032 30 C 6.756129 10.315387 13.431253 7.227596 8.942958 31 C 8.189865 11.714284 14.696393 8.466610 10.204718 32 H 2.789599 2.388896 6.068041 3.304290 4.042029 33 H 3.266870 3.868572 7.410847 2.536357 2.078907 34 H 3.216431 2.282516 6.429531 3.350099 2.061162 35 H 4.400104 4.970323 6.903380 2.508309 5.191469 36 H 4.818935 3.955218 5.429818 3.119901 5.134188 37 H 3.892190 4.677705 7.063563 3.836413 5.915738 38 H 5.159647 4.537290 6.320799 0.973346 2.547340 39 H 6.418620 4.489401 4.494741 2.348036 3.910101 40 H 6.953097 2.580265 2.608275 5.832339 4.986282 41 H 8.325532 5.190410 2.590189 4.773601 5.424358 42 H 5.676770 2.968596 5.834051 4.872650 2.128624 43 H 2.451552 6.817874 11.089245 6.079579 6.629733 44 H 7.964956 5.997288 6.592011 4.683328 3.127458 45 H 4.424565 8.705436 12.639158 6.988523 8.072416 46 H 4.904317 7.432800 10.098183 3.922703 6.118442 47 H 6.775134 10.868895 14.499787 8.468406 9.800101 48 H 7.116332 9.899389 12.364257 6.201363 8.286198 6 7 8 9 10 6 N 0.000000 7 N 5.224825 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958466 13.049639 0.000000 10 C 3.212568 2.969937 4.411949 10.373982 0.000000 11 C 2.488154 4.469120 5.834381 10.046550 1.555593 12 C 3.590225 2.427638 3.601581 10.458259 1.547724 13 C 4.647536 3.294179 4.151054 11.797243 1.531818 14 C 2.992283 5.402930 6.896067 10.062404 2.546721 15 C 1.296247 4.945920 6.476149 8.869245 2.534385 16 C 5.514495 4.082362 4.242803 12.910883 2.561648 17 C 5.450074 3.619745 4.526162 12.159800 2.551252 18 C 1.380626 6.098156 7.852325 6.862654 4.404754 19 C 6.839941 4.972632 4.702294 14.200874 3.854669 20 C 6.787325 4.588564 4.960679 13.510215 3.842386 21 C 6.100819 2.198877 1.322750 12.516202 3.526173 22 C 2.315741 6.492979 7.947649 7.761999 4.759992 23 C 7.360903 5.158278 5.022395 14.445671 4.320819 24 C 2.460518 6.874338 8.790689 5.387768 5.526451 25 C 6.532132 1.322008 1.355502 12.110880 4.072685 26 C 3.739742 8.072494 9.901622 4.831520 6.815091 27 C 2.841776 6.697735 8.795164 4.832428 5.588213 28 C 4.877893 8.964662 10.882475 3.509046 7.920819 29 C 4.226068 7.744910 9.882918 3.508934 6.889188 30 C 5.070861 8.817260 10.873054 2.595999 7.951748 31 C 6.474840 9.976688 12.058230 1.158023 9.281886 32 H 3.328664 4.933888 5.913572 10.941130 2.140853 33 H 3.033959 2.720939 4.204939 9.487130 2.159551 34 H 3.995577 3.302476 3.914499 11.065452 2.200597 35 H 2.751192 5.336752 7.093563 9.271102 2.809733 36 H 4.032196 5.491676 6.787310 11.024439 2.768890 37 H 3.215341 6.409064 7.848822 10.085295 3.494321 38 H 3.797859 2.055210 4.152947 9.740339 1.936726 39 H 5.212495 3.577065 4.908160 11.445795 2.724767 40 H 7.582956 5.776263 5.184025 15.051449 4.715227 41 H 7.523450 5.203282 5.605517 13.909294 4.717900 42 H 6.400247 3.226300 2.155050 13.071955 3.916512 43 H 3.358605 7.323502 8.675122 7.725185 5.770456 44 H 7.265479 2.101903 2.150913 12.360147 4.910851 45 H 4.092395 8.463848 10.135043 5.635983 7.100209 46 H 2.469264 5.932214 8.091659 5.651793 4.804747 47 H 5.842722 9.921762 11.777415 3.488639 8.902055 48 H 4.861378 7.893071 10.094045 3.487858 7.223537 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842070 4.493781 17 C 3.548181 3.661085 1.395485 3.583107 4.888551 18 C 3.670899 4.423702 5.880132 4.269738 2.216338 19 C 4.441380 4.372716 2.449588 4.855461 5.829074 20 C 4.722694 4.816541 2.436770 4.643046 6.144649 21 C 4.797877 2.528004 3.431134 6.003080 5.393370 22 C 3.914127 4.505159 6.161813 4.777070 2.434757 23 C 5.056731 5.074417 2.789001 5.162712 6.512455 24 C 4.939840 5.570901 7.019272 5.312002 3.585224 25 C 5.598227 3.473735 4.010452 6.515849 6.179950 26 C 6.159174 6.716607 8.316776 6.568961 4.720258 27 C 5.224668 5.822234 7.024049 5.364047 4.127368 28 C 7.354166 7.855864 9.421995 7.643056 5.971359 29 C 6.588017 7.103832 8.298218 6.630999 5.513019 30 C 7.537122 8.023637 9.412985 7.668818 6.301246 31 C 8.921035 9.361524 10.721543 8.980804 7.721404 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189106 2.641993 34 H 2.721569 1.089888 2.897713 4.203726 3.032333 35 H 2.160379 4.171548 3.510868 1.090479 2.737330 36 H 2.170091 4.239872 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449601 2.686443 3.765763 3.750080 39 H 3.734347 3.917319 2.133454 3.576353 4.908107 40 H 5.159649 5.044413 3.426063 5.647460 6.479549 41 H 5.603598 5.735987 3.423553 5.339164 6.998868 42 H 4.941863 2.860904 3.751930 6.230056 5.527927 43 H 4.948928 5.362886 7.158450 5.825838 3.494337 44 H 6.457740 4.456821 4.797708 7.243011 7.037706 45 H 6.334181 6.887196 8.583440 6.863106 4.839226 46 H 4.579992 5.212773 6.172626 4.622249 3.727305 47 H 8.291488 8.764155 10.409936 8.611903 6.866475 48 H 7.059685 7.540750 8.549404 6.971560 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767485 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106840 2.428026 0.000000 21 C 3.401562 4.185861 6.868536 4.128851 4.805665 22 C 6.651431 7.246888 1.368359 8.006982 8.521082 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910271 7.745732 1.475051 9.257622 9.116910 25 C 4.533761 4.154334 7.383665 5.130462 4.786724 26 C 9.125243 9.106561 2.508086 10.486777 10.473622 27 C 8.098385 7.515907 2.484279 9.394696 8.888337 28 C 10.321115 10.100863 3.778926 11.674094 11.479331 29 C 9.421823 8.687394 3.763702 10.699799 10.047158 30 C 10.453329 9.913211 4.266679 11.770255 11.286007 31 C 11.807311 11.138909 5.704639 13.108805 12.500361 32 H 2.765820 3.845696 4.315069 3.985495 4.810489 33 H 4.123063 4.471047 3.658279 5.449168 5.722675 34 H 2.942121 4.210397 4.678878 4.230091 5.210262 35 H 4.552806 3.775083 4.070736 5.569209 4.934501 36 H 3.383030 2.957973 5.335179 4.158120 3.802925 37 H 4.575415 4.589120 4.290355 5.533030 5.540162 38 H 3.962984 2.852510 4.917309 5.013083 4.166520 39 H 3.354955 1.083641 6.547186 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869725 3.400475 1.083201 42 H 3.334810 4.693986 7.093394 3.996980 5.205243 43 H 7.566889 8.281935 2.213608 8.913902 9.544528 44 H 5.408033 4.673703 8.124530 5.877118 5.189382 45 H 9.248793 9.498287 2.735456 10.613624 10.840178 46 H 7.329486 6.550640 2.673134 8.580916 7.912118 47 H 11.257260 11.134347 4.655281 12.619156 12.511486 48 H 9.760957 8.771220 4.633783 10.983289 10.096122 21 22 23 24 25 21 C 0.000000 22 C 6.836478 0.000000 23 C 4.756771 8.825575 0.000000 24 C 7.932676 2.536754 9.768170 0.000000 25 C 2.091380 7.701587 5.218100 8.161561 0.000000 26 C 9.016696 3.022851 11.071966 1.401331 9.327163 27 C 8.097760 3.766677 9.713780 1.400830 7.978445 28 C 10.092662 4.404630 12.174688 2.421930 10.200899 29 C 9.278314 4.948051 10.948602 2.421955 8.979540 30 C 10.209988 5.203197 12.118229 2.791769 10.042157 31 C 11.472168 6.616983 13.395274 4.229745 11.160887 32 H 4.769904 4.230657 4.837883 5.697189 5.924879 33 H 3.245940 3.816544 6.102168 4.690371 3.888579 34 H 2.642890 4.443047 5.188470 5.969787 4.134629 35 H 6.321150 4.869410 5.695637 4.862481 6.510619 36 H 5.984873 5.798556 4.303490 6.374875 6.461481 37 H 6.875288 4.678240 5.931023 5.331014 7.535732 38 H 3.771038 5.621904 5.057837 5.622009 3.251371 39 H 4.681266 7.217044 3.372359 7.354211 4.239325 40 H 4.580712 8.523533 2.163012 9.986191 5.828794 41 H 5.642690 9.388618 2.141469 9.781368 5.301361 42 H 1.081183 6.860314 4.882236 8.271679 3.152297 43 H 7.556105 1.079913 9.796090 2.941719 8.487506 44 H 3.135697 8.551165 5.751575 8.773869 1.080495 45 H 9.161737 2.727306 11.317066 2.161939 9.694146 46 H 7.452130 4.030744 8.802829 2.146602 7.216441 47 H 10.967330 5.068590 13.169405 3.406316 11.137863 48 H 9.607229 5.890280 11.100379 3.406658 9.083338 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805642 6.152139 8.075714 7.531145 8.391601 33 H 5.791009 4.968540 6.890045 6.212733 7.070297 34 H 7.000890 6.436895 8.233038 7.758071 8.565604 35 H 6.182777 4.661270 7.123074 5.844547 6.977058 36 H 7.650665 6.348496 8.708098 7.583902 8.677948 37 H 6.461617 5.534640 7.555165 6.775327 7.690764 38 H 6.961057 5.265410 7.823498 6.355148 7.558989 39 H 8.745025 6.945274 9.631397 8.024829 9.310709 40 H 11.157127 10.229994 12.392816 11.561931 12.577262 41 H 11.162602 9.422446 12.094639 10.502254 11.793783 42 H 9.285929 8.598208 10.441560 9.833489 10.689255 43 H 2.916433 4.304148 4.247117 5.302380 5.277113 44 H 9.946164 8.446751 10.719063 9.338849 10.440366 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395831 3.329842 0.000000 34 H 9.944240 2.562699 1.782589 0.000000 35 H 8.225644 3.061660 4.268079 4.699100 0.000000 36 H 9.962450 2.502749 4.747445 4.522410 1.777525 37 H 9.003368 2.488264 4.908824 4.831631 1.774765 38 H 8.739342 4.038688 2.567065 3.506803 3.449902 39 H 10.467692 4.299871 4.513670 4.670842 3.444426 40 H 13.942304 4.520559 6.127526 4.696460 6.455533 41 H 12.944040 5.784579 6.577341 6.217750 5.485585 42 H 11.998158 4.678491 3.636800 2.534851 6.706990 43 H 6.619225 5.166830 4.631548 5.204889 5.932004 44 H 11.470947 6.865007 4.778154 5.186414 7.124642 45 H 4.587410 6.826086 5.996180 7.005304 6.638246 46 H 4.600929 5.591829 4.464459 5.936739 3.820818 47 H 2.674192 8.951256 7.785089 9.073349 8.137822 48 H 2.673171 8.067468 6.698100 8.297833 6.072974 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093386 4.631358 2.391060 0.000000 40 H 4.977867 6.202299 5.988737 4.955757 0.000000 41 H 4.459621 6.229429 4.725965 2.502005 4.297544 42 H 6.205798 6.991648 4.582240 5.346676 4.211603 43 H 6.842895 5.655457 6.600189 8.272002 9.364278 44 H 7.148114 8.296821 3.768504 4.600379 6.604074 45 H 7.950577 6.661315 7.481496 9.248904 11.196151 46 H 5.532127 4.945126 4.343750 5.923230 9.467848 47 H 9.688488 8.460739 8.857919 10.691065 13.300763 48 H 7.839234 7.199033 6.447360 8.003388 11.901982 41 42 43 44 45 41 H 0.000000 42 H 6.128391 0.000000 43 H 10.430951 7.511409 0.000000 44 H 5.504395 4.168697 9.340391 0.000000 45 H 11.600734 9.309175 2.267590 10.392449 0.000000 46 H 8.400476 8.019936 4.773711 7.653166 4.295278 47 H 13.147814 11.269441 4.703299 11.666507 2.461430 48 H 10.446667 10.252959 6.322227 9.328101 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894069 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555173386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2123 1085. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000748 -0.000003133 -0.000001972 2 9 0.000000430 -0.000002416 -0.000000299 3 9 -0.000000363 0.000001266 0.000000479 4 8 -0.000000304 0.000001407 0.000000646 5 7 -0.000000202 -0.000001180 0.000003158 6 7 0.000000048 -0.000000189 -0.000001570 7 7 -0.000000078 0.000000244 0.000003920 8 7 0.000000014 -0.000001250 0.000005312 9 7 -0.000000558 0.000002718 -0.000000905 10 6 -0.000000012 -0.000000053 0.000000267 11 6 0.000000105 -0.000000401 -0.000001585 12 6 0.000000220 -0.000001377 0.000001423 13 6 -0.000000266 0.000000322 0.000000324 14 6 -0.000000034 0.000000997 -0.000002780 15 6 0.000000406 -0.000001067 -0.000001692 16 6 0.000000304 -0.000000851 0.000000106 17 6 -0.000000326 0.000001944 0.000000715 18 6 0.000000215 -0.000001103 -0.000001607 19 6 0.000000128 -0.000000611 0.000000134 20 6 -0.000000465 0.000002276 0.000000619 21 6 0.000000230 -0.000002036 0.000003800 22 6 0.000000657 -0.000002836 -0.000001756 23 6 -0.000000167 0.000000955 0.000000541 24 6 0.000000239 -0.000000294 -0.000001521 25 6 -0.000000552 0.000000112 0.000005204 26 6 0.000000367 -0.000001113 -0.000001863 27 6 -0.000000252 0.000001306 -0.000001043 28 6 0.000000101 -0.000000378 -0.000001594 29 6 -0.000000418 0.000002088 -0.000000891 30 6 -0.000000255 0.000001254 -0.000001191 31 6 -0.000000004 0.000002197 -0.000001249 32 1 0.000000402 -0.000001434 -0.000001953 33 1 0.000000178 -0.000001416 0.000001611 34 1 0.000000417 -0.000002594 0.000000969 35 1 -0.000000234 0.000002008 -0.000002389 36 1 -0.000000089 0.000001480 -0.000002711 37 1 0.000000130 0.000000665 -0.000004035 38 1 -0.000000387 0.000001559 0.000001861 39 1 -0.000000596 0.000002910 0.000000784 40 1 0.000000313 -0.000001613 -0.000000020 41 1 -0.000000735 0.000003488 0.000000888 42 1 0.000000371 -0.000003123 0.000003324 43 1 0.000000832 -0.000003739 -0.000002054 44 1 -0.000000560 0.000001036 0.000006165 45 1 0.000000586 -0.000002345 -0.000002355 46 1 -0.000000327 0.000001919 -0.000000699 47 1 0.000000344 -0.000000950 -0.000002054 48 1 -0.000000601 0.000003350 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000052 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= -7.28D-12 DEPred=-3.24D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12430 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.55323056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50652 0.49348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 -0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 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D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.691126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551639 2.612941 2 9 0 -3.555109 -0.922830 1.741014 3 9 0 -6.939246 -0.986346 -1.489717 4 8 0 -0.783659 0.305916 -1.222765 5 7 0 -2.202678 2.004552 0.783914 6 7 0 1.568935 -1.037414 0.238785 7 7 0 -1.993813 2.742348 -0.326010 8 7 0 -3.828377 3.466517 0.764720 9 7 0 8.696025 0.782021 -1.730462 10 6 0 -1.506525 -0.179899 -0.117315 11 6 0 -0.867709 -1.538427 0.290345 12 6 0 -1.386808 0.833843 1.046062 13 6 0 -2.976338 -0.397631 -0.489752 14 6 0 -0.783178 -2.491309 -0.904678 15 6 0 0.498407 -1.350259 0.899354 16 6 0 -3.934561 -0.763552 0.453677 17 6 0 -3.420666 -0.238450 -1.802996 18 6 0 2.668661 -0.933044 1.066939 19 6 0 -5.270121 -0.967450 0.153947 20 6 0 -4.752570 -0.434081 -2.157539 21 6 0 -3.305277 2.438799 1.412662 22 6 0 2.415555 -1.174314 2.389866 23 6 0 -5.652252 -0.795301 -1.167888 24 6 0 3.973400 -0.574189 0.479867 25 6 0 -2.992475 3.607963 -0.292941 26 6 0 5.157648 -0.666622 1.223334 27 6 0 4.033533 -0.131445 -0.847795 28 6 0 6.374793 -0.316666 0.660808 29 6 0 5.246267 0.219516 -1.421635 30 6 0 6.420277 0.128609 -0.665927 31 6 0 7.680878 0.490541 -1.255560 32 1 0 -1.519936 -1.970046 1.056757 33 1 0 -0.342315 1.143738 1.130188 34 1 0 -1.717430 0.407333 1.992970 35 1 0 -0.124239 -2.073167 -1.666321 36 1 0 -1.773016 -2.650702 -1.338323 37 1 0 -0.383642 -3.455778 -0.584246 38 1 0 -1.025749 1.241064 -1.342316 39 1 0 -2.695428 0.037667 -2.559348 40 1 0 -5.980281 -1.247183 0.921806 41 1 0 -5.094453 -0.311521 -3.178038 42 1 0 -3.673207 1.985814 2.322822 43 1 0 3.094758 -1.143881 3.228895 44 1 0 -3.114158 4.364737 -1.054488 45 1 0 5.135028 -1.025753 2.246415 46 1 0 3.116517 -0.064227 -1.421077 47 1 0 7.289140 -0.391380 1.238445 48 1 0 5.289851 0.564342 -2.448618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531801 4.239663 6.295432 0.000000 5 N 4.975176 3.363729 6.045656 2.987598 0.000000 6 N 2.561260 5.340941 8.682136 3.078208 4.876043 7 N 5.885874 4.488180 6.301959 2.864410 1.349036 8 N 7.044488 4.504908 5.881155 4.817656 2.186460 9 N 9.345425 12.847099 15.736797 9.505201 11.251596 10 C 3.802652 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115368 6.351139 2.387083 3.818174 12 C 3.569616 2.875829 6.369682 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953380 4.140461 6.364303 2.815253 5.007903 15 C 1.744671 4.161980 7.820408 2.981610 4.308589 16 C 5.224518 1.351514 3.585325 3.725910 3.281901 17 C 6.219249 3.611988 3.610803 2.754417 3.634097 18 C 2.535090 6.260175 9.942395 4.323919 5.695570 19 C 6.535736 2.337101 2.342641 4.862627 4.317275 20 C 7.373151 4.107494 2.352134 4.144111 4.593586 21 C 5.819581 3.386854 5.775911 4.225307 1.341499 22 C 1.715362 6.011080 10.129107 5.047490 5.832011 23 C 7.479777 3.588312 1.340308 4.991883 4.852656 24 C 3.981171 7.641367 11.096621 5.128660 6.699724 25 C 7.008942 4.998161 6.173893 4.080068 2.086701 26 C 4.698798 8.731882 12.401521 6.498335 7.842363 27 C 4.972763 8.057028 11.024736 4.851517 6.790824 28 C 6.074041 10.006860 13.503217 7.428249 8.886857 29 C 6.290233 9.421864 12.245223 6.033823 7.971047 30 C 6.756130 10.315387 13.431255 7.227600 8.942961 31 C 8.189866 11.714285 14.696396 8.466613 10.204723 32 H 2.789598 2.388891 6.068041 3.304290 4.042031 33 H 3.266868 3.868573 7.410848 2.536359 2.078907 34 H 3.216434 2.282516 6.429527 3.350099 2.061162 35 H 4.400103 4.970320 6.903382 2.508309 5.191470 36 H 4.818935 3.955214 5.429819 3.119900 5.134189 37 H 3.892189 4.677699 7.063563 3.836413 5.915739 38 H 5.159646 4.537293 6.320802 0.973346 2.547338 39 H 6.418623 4.489401 4.494742 2.348036 3.910095 40 H 6.953094 2.580265 2.608275 5.832340 4.986289 41 H 8.325534 5.190410 2.590189 4.773602 5.424355 42 H 5.676772 2.968612 5.834056 4.872651 2.128624 43 H 2.451552 6.817872 11.089245 6.079581 6.629735 44 H 7.964955 5.997302 6.592027 4.683328 3.127457 45 H 4.424564 8.705429 12.639158 6.988519 8.072396 46 H 4.904319 7.432807 10.098187 3.922717 6.118470 47 H 6.775133 10.868890 14.499788 8.468404 9.800087 48 H 7.116333 9.899395 12.364261 6.201373 8.286222 6 7 8 9 10 6 N 0.000000 7 N 5.224823 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958468 13.049641 0.000000 10 C 3.212569 2.969938 4.411953 10.373985 0.000000 11 C 2.488154 4.469120 5.834385 10.046550 1.555593 12 C 3.590225 2.427638 3.601581 10.458264 1.547724 13 C 4.647537 3.294183 4.151062 11.797246 1.531818 14 C 2.992283 5.402931 6.896073 10.062401 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534386 16 C 5.514494 4.082370 4.242818 12.910885 2.561648 17 C 5.450077 3.619746 4.526166 12.159804 2.551252 18 C 1.380626 6.098154 7.852323 6.862655 4.404755 19 C 6.839941 4.972641 4.702311 14.200876 3.854669 20 C 6.787327 4.588567 4.960686 13.510219 3.842387 21 C 6.100819 2.198877 1.322750 12.516206 3.526175 22 C 2.315741 6.492977 7.947648 7.762001 4.759993 23 C 7.360903 5.158284 5.022408 14.445674 4.320819 24 C 2.460518 6.874336 8.790687 5.387768 5.526452 25 C 6.532130 1.322009 1.355502 12.110882 4.072688 26 C 3.739744 8.072480 9.901607 4.831521 6.815089 27 C 2.841773 6.697749 8.795179 4.832428 5.588219 28 C 4.877894 8.964650 10.882461 3.509046 7.920818 29 C 4.226066 7.744924 9.882932 3.508934 6.889194 30 C 5.070861 8.817261 10.873054 2.596000 7.951751 31 C 6.474840 9.976690 12.058230 1.158023 9.281889 32 H 3.328664 4.933889 5.913578 10.941130 2.140853 33 H 3.033959 2.720939 4.204937 9.487137 2.159551 34 H 3.995580 3.302476 3.914499 11.065459 2.200596 35 H 2.751191 5.336753 7.093568 9.271099 2.809733 36 H 4.032196 5.491678 6.787317 11.024436 2.768890 37 H 3.215341 6.409065 7.848827 10.085291 3.494321 38 H 3.797859 2.055208 4.152947 9.740342 1.936727 39 H 5.212499 3.577061 4.908158 11.445800 2.724766 40 H 7.582954 5.776273 5.184046 15.051451 4.715226 41 H 7.523454 5.203283 5.605521 13.909299 4.717900 42 H 6.400248 3.226300 2.155049 13.071960 3.916515 43 H 3.358605 7.323502 8.675121 7.725187 5.770458 44 H 7.265477 2.101903 2.150913 12.360146 4.910854 45 H 4.092399 8.463825 10.135016 5.635983 7.100205 46 H 2.469260 5.932244 8.091689 5.651793 4.804758 47 H 5.842724 9.921744 11.777393 3.488640 8.902053 48 H 4.861376 7.893095 10.094070 3.487858 7.223545 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842068 4.493779 17 C 3.548183 3.661083 1.395485 3.583111 4.888553 18 C 3.670899 4.423703 5.880133 4.269737 2.216339 19 C 4.441379 4.372717 2.449588 4.855460 5.829072 20 C 4.722696 4.816540 2.436770 4.643051 6.144651 21 C 4.797880 2.528004 3.431139 6.003083 5.393371 22 C 3.914128 4.505160 6.161814 4.777069 2.434757 23 C 5.056731 5.074417 2.789001 5.162713 6.512455 24 C 4.939840 5.570903 7.019273 5.312001 3.585225 25 C 5.598229 3.473735 4.010459 6.515852 6.179950 26 C 6.159176 6.716600 8.316775 6.568968 4.720260 27 C 5.224666 5.822247 7.024054 5.364037 4.127367 28 C 7.354168 7.855860 9.421995 7.643060 5.971360 29 C 6.588015 7.103845 8.298223 6.630990 5.513018 30 C 7.537122 8.023642 9.412988 7.668816 6.301246 31 C 8.921035 9.361530 10.721546 8.980801 7.721405 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189106 2.641992 34 H 2.721569 1.089888 2.897710 4.203726 3.032335 35 H 2.160379 4.171548 3.510869 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449600 2.686445 3.765764 3.750079 39 H 3.734351 3.917316 2.133453 3.576360 4.908110 40 H 5.159647 5.044414 3.426063 5.647457 6.479546 41 H 5.603601 5.735985 3.423553 5.339170 6.998871 42 H 4.941867 2.860904 3.751934 6.230060 5.527929 43 H 4.948928 5.362889 7.158451 5.825837 3.494337 44 H 6.457743 4.456822 4.797715 7.243015 7.037705 45 H 6.334185 6.887182 8.583437 6.863119 4.839228 46 H 4.579988 5.212796 6.172634 4.622231 3.727302 47 H 8.291490 8.764146 10.409935 8.611911 6.866476 48 H 7.059682 7.540769 8.549411 6.971545 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767488 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401573 4.185861 6.868536 4.128862 4.805667 22 C 6.651430 7.246890 1.368359 8.006981 8.521083 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910271 7.745735 1.475051 9.257622 9.116913 25 C 4.533773 4.154336 7.383663 5.130476 4.786730 26 C 9.125241 9.106562 2.508086 10.486775 10.473624 27 C 8.098389 7.515912 2.484280 9.394699 8.888342 28 C 10.321113 10.100865 3.778926 11.674093 11.479333 29 C 9.421827 8.687399 3.763702 10.699802 10.047163 30 C 10.453331 9.913215 4.266680 11.770257 11.286011 31 C 11.807313 11.138913 5.704640 13.108807 12.500365 32 H 2.765818 3.845698 4.315069 3.985493 4.810490 33 H 4.123063 4.471047 3.658279 5.449168 5.722675 34 H 2.942119 4.210393 4.678882 4.230089 5.210257 35 H 4.552805 3.775089 4.070735 5.569209 4.934506 36 H 3.383028 2.957978 5.335178 4.158119 3.802929 37 H 4.575412 4.589125 4.290355 5.533027 5.540166 38 H 3.962987 2.852511 4.917308 5.013086 4.166521 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334819 4.693986 7.093395 3.996989 5.205243 43 H 7.566888 8.281937 2.213608 8.913901 9.544530 44 H 5.408046 4.673708 8.124526 5.877134 5.189390 45 H 9.248789 9.498288 2.735457 10.613621 10.840179 46 H 7.329492 6.550647 2.673134 8.580921 7.912124 47 H 11.257257 11.134348 4.655282 12.619154 12.511488 48 H 9.760963 8.771227 4.633784 10.983294 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836479 0.000000 23 C 4.756777 8.825575 0.000000 24 C 7.932676 2.536755 9.768172 0.000000 25 C 2.091380 7.701585 5.218110 8.161559 0.000000 26 C 9.016684 3.022850 11.071967 1.401331 9.327147 27 C 8.097774 3.766679 9.713784 1.400830 7.978459 28 C 10.092653 4.404630 12.174689 2.421930 10.200885 29 C 9.278328 4.948053 10.948606 2.421956 8.979554 30 C 10.209991 5.203198 12.118232 2.791769 10.042157 31 C 11.472172 6.616985 13.395276 4.229745 11.160888 32 H 4.769908 4.230657 4.837883 5.697189 5.924883 33 H 3.245939 3.816544 6.102168 4.690373 3.888578 34 H 2.642890 4.443051 5.188466 5.969792 4.134629 35 H 6.321153 4.869409 5.695639 4.862480 6.510621 36 H 5.984878 5.798555 4.303492 6.374874 6.461485 37 H 6.875291 4.678239 5.931023 5.331013 7.535735 38 H 3.771037 5.621904 5.057840 5.622009 3.251370 39 H 4.681262 7.217047 3.372359 7.354215 4.239322 40 H 4.580725 8.523531 2.163012 9.986191 5.828811 41 H 5.642689 9.388621 2.141469 9.781372 5.301363 42 H 1.081183 6.860316 4.882241 8.271681 3.152296 43 H 7.556107 1.079913 9.796091 2.941720 8.487506 44 H 3.135697 8.551163 5.751589 8.773865 1.080495 45 H 9.161714 2.727302 11.317066 2.161939 9.694119 46 H 7.452158 4.030748 8.802834 2.146602 7.216471 47 H 10.967313 5.068588 13.169405 3.406316 11.137841 48 H 9.607253 5.890283 11.100384 3.406659 9.083364 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805644 6.152137 8.075716 7.531143 8.391601 33 H 5.791000 4.968557 6.890040 6.212748 7.070302 34 H 7.000887 6.436909 8.233037 7.758085 8.565611 35 H 6.182783 4.661259 7.123078 5.844536 6.977055 36 H 7.650671 6.348486 8.708102 7.583893 8.677945 37 H 6.461627 5.534625 7.555172 6.775314 7.690761 38 H 6.961050 5.265421 7.823493 6.355158 7.558992 39 H 8.745028 6.945281 9.631400 8.024836 9.310714 40 H 11.157125 10.229996 12.392814 11.561934 12.577263 41 H 11.162605 9.422451 12.094643 10.502259 11.793788 42 H 9.285919 8.598222 10.441552 9.833503 10.689258 43 H 2.916431 4.304152 4.247115 5.302384 5.277115 44 H 9.946145 8.446765 10.719047 9.338862 10.440364 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395837 3.329840 0.000000 34 H 9.944247 2.562700 1.782589 0.000000 35 H 8.225641 3.061660 4.268079 4.699101 0.000000 36 H 9.962447 2.502749 4.747445 4.522409 1.777525 37 H 9.003364 2.488264 4.908823 4.831631 1.774765 38 H 8.739345 4.038688 2.567066 3.506802 3.449903 39 H 10.467697 4.299874 4.513669 4.670838 3.444435 40 H 13.942305 4.520556 6.127527 4.696458 6.455531 41 H 12.944045 5.784581 6.577340 6.217746 5.485592 42 H 11.998162 4.678496 3.636799 2.534851 6.706993 43 H 6.619227 5.166829 4.631549 5.204895 5.932002 44 H 11.470946 6.865011 4.778153 5.186414 7.124644 45 H 4.587410 6.826090 5.996161 7.005294 6.638258 46 H 4.600929 5.591825 4.464488 5.936761 3.820796 47 H 2.674192 8.951258 7.785077 9.073343 8.137830 48 H 2.673171 8.067464 6.698123 8.297852 6.072958 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093393 4.631365 2.391059 0.000000 40 H 4.977864 6.202295 5.988741 4.955757 0.000000 41 H 4.459627 6.229435 4.725966 2.502005 4.297544 42 H 6.205803 6.991653 4.582239 5.346673 4.211616 43 H 6.842895 5.655455 6.600190 8.272005 9.364276 44 H 7.148119 8.296824 3.768504 4.600377 6.604093 45 H 7.950589 6.661334 7.481485 9.248906 11.196147 46 H 5.532109 4.945100 4.343772 5.923238 9.467852 47 H 9.688496 8.460752 8.857911 10.691068 13.300759 48 H 7.839219 7.199012 6.447376 8.003396 11.901986 41 42 43 44 45 41 H 0.000000 42 H 6.128389 0.000000 43 H 10.430954 7.511412 0.000000 44 H 5.504400 4.168696 9.340389 0.000000 45 H 11.600737 9.309155 2.267581 10.392420 0.000000 46 H 8.400482 8.019962 4.773716 7.653196 4.295278 47 H 13.147817 11.269427 4.703296 11.666482 2.461429 48 H 10.446673 10.252981 6.322232 9.328127 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549560315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2253 2121. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000675 -0.000003181 -0.000001937 2 9 0.000000483 -0.000002428 -0.000000117 3 9 -0.000000223 0.000001274 0.000000525 4 8 -0.000000345 0.000001398 0.000000665 5 7 0.000000098 -0.000001199 0.000002938 6 7 0.000000226 -0.000000186 -0.000001479 7 7 -0.000000483 0.000000138 0.000003819 8 7 -0.000000262 -0.000001397 0.000005056 9 7 -0.000000423 0.000002762 -0.000000974 10 6 0.000000014 0.000000027 0.000000251 11 6 0.000000204 -0.000000429 -0.000001557 12 6 0.000000192 -0.000001434 0.000001476 13 6 0.000000025 0.000000395 0.000000279 14 6 -0.000000030 0.000001062 -0.000002752 15 6 0.000000268 -0.000001084 -0.000001664 16 6 0.000000104 -0.000000874 0.000000119 17 6 -0.000000465 0.000001910 0.000000536 18 6 0.000000404 -0.000001180 -0.000001701 19 6 0.000000038 -0.000000618 0.000000096 20 6 -0.000000465 0.000002251 0.000000723 21 6 0.000000206 -0.000001880 0.000004034 22 6 0.000000627 -0.000002696 -0.000001996 23 6 -0.000000204 0.000001003 0.000000425 24 6 0.000000080 -0.000000303 -0.000001531 25 6 -0.000000055 0.000000268 0.000005361 26 6 0.000000262 -0.000001153 -0.000001953 27 6 -0.000000177 0.000001319 -0.000000884 28 6 0.000000214 -0.000000344 -0.000001803 29 6 -0.000000373 0.000002126 -0.000000838 30 6 -0.000000140 0.000001272 -0.000001202 31 6 -0.000000415 0.000002080 -0.000001034 32 1 0.000000382 -0.000001439 -0.000001949 33 1 0.000000166 -0.000001421 0.000001588 34 1 0.000000415 -0.000002608 0.000001028 35 1 -0.000000226 0.000002010 -0.000002416 36 1 -0.000000128 0.000001480 -0.000002725 37 1 0.000000128 0.000000666 -0.000004030 38 1 -0.000000404 0.000001550 0.000001867 39 1 -0.000000597 0.000002897 0.000000776 40 1 0.000000315 -0.000001600 -0.000000026 41 1 -0.000000705 0.000003480 0.000000931 42 1 0.000000368 -0.000003174 0.000003430 43 1 0.000000831 -0.000003720 -0.000001991 44 1 -0.000000602 0.000001019 0.000006164 45 1 0.000000609 -0.000002400 -0.000002337 46 1 -0.000000320 0.000001968 -0.000000696 47 1 0.000000315 -0.000000997 -0.000002070 48 1 -0.000000609 0.000003391 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000037 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.27D-11 DEPred=-1.69D-11 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.70869696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59940 0.40060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 -0.00000 0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 -0.00000 0.00000 -0.00000 2.26362 A6 1.95024 0.00000 -0.00000 0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 -0.00000 0.00000 -0.00000 2.18055 A39 2.07455 0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 -0.00000 0.00000 -0.00000 0.00000 2.00342 A46 2.07627 0.00000 0.00000 -0.00000 0.00000 2.07627 A47 2.20346 0.00000 -0.00000 0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 0.00000 2.11471 A50 2.12630 0.00000 -0.00000 0.00000 0.00000 2.12630 A51 2.06694 0.00000 0.00000 -0.00000 0.00000 2.06694 A52 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 0.00000 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A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 -0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 -0.00000 0.00000 -0.00000 0.00000 2.10039 A82 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 0.00000 -0.00000 0.00000 -0.00000 -0.00616 D4 3.12655 -0.00000 -0.00000 0.00000 -0.00000 3.12655 D5 -2.89925 -0.00000 -0.00000 0.00000 -0.00000 -2.89925 D6 -0.82039 0.00000 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-2.94473 D43 1.25803 0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 -0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 -0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 -0.00000 0.00000 -2.91244 D47 1.25954 -0.00000 0.00000 -0.00000 0.00000 1.25955 D48 -3.04227 0.00000 0.00000 -0.00000 0.00000 -3.04227 D49 0.10069 0.00000 0.00000 -0.00000 0.00000 0.10069 D50 1.18266 0.00000 0.00000 -0.00000 0.00000 1.18266 D51 -1.95757 0.00000 0.00000 -0.00000 0.00000 -1.95756 D52 -0.93614 -0.00000 0.00000 -0.00000 0.00000 -0.93614 D53 2.20682 -0.00000 0.00000 -0.00000 0.00000 2.20682 D54 1.10635 0.00000 -0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 0.00000 -0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 0.00000 -0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 -0.00000 -0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 -0.00000 -0.00000 -0.00000 -0.00000 3.11955 D59 1.02710 -0.00000 -0.00000 -0.00000 -0.00000 1.02710 D60 -3.12855 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D61 1.05354 -0.00000 -0.00000 -0.00000 -0.00000 1.05354 D62 -1.03890 0.00000 -0.00000 -0.00000 -0.00000 -1.03891 D63 1.86194 0.00000 -0.00000 -0.00000 -0.00000 1.86194 D64 -1.28270 0.00000 0.00000 -0.00000 -0.00000 -1.28270 D65 -2.25688 0.00000 -0.00000 -0.00000 -0.00000 -2.25688 D66 0.88166 -0.00000 0.00000 -0.00000 -0.00000 0.88166 D67 -0.17295 0.00000 -0.00000 -0.00000 -0.00000 -0.17295 D68 2.96559 0.00000 0.00000 -0.00000 -0.00000 2.96559 D69 0.00768 0.00000 -0.00000 -0.00000 -0.00000 0.00768 D70 3.14054 0.00000 -0.00000 0.00000 -0.00000 3.14054 D71 -3.13522 0.00000 -0.00000 -0.00000 -0.00000 -3.13522 D72 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D73 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 D74 0.00758 0.00000 -0.00000 0.00000 -0.00000 0.00758 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13272 0.00000 0.00000 -0.00000 0.00000 -3.13272 D77 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D78 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D79 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D81 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 -0.00000 0.00000 3.13405 D84 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 -0.00000 0.00000 0.00521 D86 -3.12656 0.00000 0.00000 0.00000 0.00000 -3.12656 D87 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D88 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95675 0.00000 0.00001 -0.00000 0.00001 -2.95674 D90 0.18492 0.00000 0.00001 -0.00000 0.00001 0.18493 D91 0.19307 0.00000 0.00001 -0.00000 0.00001 0.19309 D92 -2.94844 0.00000 0.00001 -0.00000 0.00001 -2.94843 D93 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 0.00000 -0.00000 0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 -0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 -0.00000 0.00000 -3.12045 D105 3.13512 -0.00000 -0.00000 0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 -0.00000 0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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=-4.949743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551636 2.612942 2 9 0 -3.555109 -0.922825 1.741015 3 9 0 -6.939246 -0.986346 -1.489717 4 8 0 -0.783658 0.305915 -1.222765 5 7 0 -2.202678 2.004552 0.783913 6 7 0 1.568936 -1.037415 0.238785 7 7 0 -1.993815 2.742347 -0.326012 8 7 0 -3.828380 3.466514 0.764717 9 7 0 8.696025 0.782022 -1.730462 10 6 0 -1.506525 -0.179899 -0.117314 11 6 0 -0.867709 -1.538426 0.290346 12 6 0 -1.386807 0.833844 1.046062 13 6 0 -2.976337 -0.397631 -0.489751 14 6 0 -0.783179 -2.491309 -0.904677 15 6 0 0.498407 -1.350259 0.899355 16 6 0 -3.934560 -0.763549 0.453678 17 6 0 -3.420665 -0.238453 -1.802996 18 6 0 2.668661 -0.933044 1.066940 19 6 0 -5.270121 -0.967447 0.153948 20 6 0 -4.752569 -0.434083 -2.157539 21 6 0 -3.305278 2.438798 1.412660 22 6 0 2.415555 -1.174311 2.389866 23 6 0 -5.652252 -0.795300 -1.167887 24 6 0 3.973400 -0.574190 0.479867 25 6 0 -2.992477 3.607960 -0.292944 26 6 0 5.157649 -0.666631 1.223331 27 6 0 4.033531 -0.131436 -0.847792 28 6 0 6.374794 -0.316675 0.660805 29 6 0 5.246266 0.219525 -1.421632 30 6 0 6.420277 0.128610 -0.665926 31 6 0 7.680878 0.490541 -1.255560 32 1 0 -1.519936 -1.970045 1.056759 33 1 0 -0.342314 1.143740 1.130186 34 1 0 -1.717428 0.407335 1.992970 35 1 0 -0.124240 -2.073168 -1.666321 36 1 0 -1.773016 -2.650704 -1.338321 37 1 0 -0.383641 -3.455778 -0.584244 38 1 0 -1.025748 1.241063 -1.342317 39 1 0 -2.695427 0.037663 -2.559349 40 1 0 -5.980281 -1.247178 0.921808 41 1 0 -5.094452 -0.311524 -3.178039 42 1 0 -3.673207 1.985813 2.322820 43 1 0 3.094758 -1.143876 3.228895 44 1 0 -3.114161 4.364733 -1.054492 45 1 0 5.135030 -1.025770 2.246409 46 1 0 3.116515 -0.064211 -1.421072 47 1 0 7.289143 -0.391396 1.238440 48 1 0 5.289849 0.564359 -2.448612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444230 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531800 4.239663 6.295432 0.000000 5 N 4.975174 3.363726 6.045654 2.987598 0.000000 6 N 2.561260 5.340942 8.682136 3.078208 4.876043 7 N 5.885873 4.488177 6.301956 2.864410 1.349036 8 N 7.044486 4.504901 5.881149 4.817655 2.186460 9 N 9.345425 12.847099 15.736797 9.505200 11.251595 10 C 3.802651 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351139 2.387083 3.818173 12 C 3.569614 2.875828 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826881 14 C 3.953381 4.140462 6.364303 2.815252 5.007902 15 C 1.744671 4.161981 7.820407 2.981610 4.308589 16 C 5.224517 1.351514 3.585325 3.725909 3.281898 17 C 6.219248 3.611988 3.610803 2.754417 3.634097 18 C 2.535090 6.260176 9.942394 4.323919 5.695570 19 C 6.535735 2.337101 2.342641 4.862627 4.317272 20 C 7.373150 4.107494 2.352134 4.144111 4.593586 21 C 5.819579 3.386848 5.775909 4.225307 1.341499 22 C 1.715362 6.011080 10.129107 5.047489 5.832010 23 C 7.479776 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641368 11.096620 5.128659 6.699724 25 C 7.008941 4.998156 6.173888 4.080067 2.086701 26 C 4.698799 8.731884 12.401521 6.498336 7.842367 27 C 4.972763 8.057027 11.024735 4.851515 6.790818 28 C 6.074041 10.006861 13.503217 7.428250 8.886860 29 C 6.290232 9.421863 12.245222 6.033821 7.971042 30 C 6.756130 10.315387 13.431255 7.227599 8.942961 31 C 8.189865 11.714285 14.696395 8.466613 10.204722 32 H 2.789599 2.388893 6.068041 3.304290 4.042030 33 H 3.266867 3.868573 7.410847 2.536358 2.078907 34 H 3.216431 2.282516 6.429528 3.350099 2.061162 35 H 4.400105 4.970321 6.903381 2.508308 5.191469 36 H 4.818935 3.955215 5.429819 3.119900 5.134188 37 H 3.892191 4.677702 7.063563 3.836412 5.915738 38 H 5.159646 4.537292 6.320801 0.973346 2.547339 39 H 6.418621 4.489401 4.494741 2.348036 3.910097 40 H 6.953094 2.580265 2.608275 5.832339 4.986286 41 H 8.325533 5.190410 2.590189 4.773601 5.424355 42 H 5.676770 2.968606 5.834054 4.872651 2.128624 43 H 2.451552 6.817872 11.089244 6.079579 6.629733 44 H 7.964954 5.997297 6.592020 4.683328 3.127457 45 H 4.424565 8.705431 12.639158 6.988521 8.072404 46 H 4.904318 7.432804 10.098186 3.922712 6.118460 47 H 6.775133 10.868891 14.499787 8.468405 9.800093 48 H 7.116333 9.899393 12.364260 6.201370 8.286214 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958468 13.049641 0.000000 10 C 3.212569 2.969937 4.411951 10.373985 0.000000 11 C 2.488154 4.469120 5.834383 10.046550 1.555593 12 C 3.590225 2.427638 3.601581 10.458263 1.547724 13 C 4.647537 3.294180 4.151058 11.797245 1.531818 14 C 2.992283 5.402930 6.896070 10.062401 2.546721 15 C 1.296247 4.945919 6.476149 8.869245 2.534385 16 C 5.514495 4.082367 4.242812 12.910885 2.561648 17 C 5.450076 3.619745 4.526164 12.159803 2.551252 18 C 1.380626 6.098155 7.852324 6.862654 4.404754 19 C 6.839941 4.972637 4.702304 14.200876 3.854669 20 C 6.787327 4.588565 4.960682 13.510218 3.842386 21 C 6.100819 2.198877 1.322750 12.516205 3.526174 22 C 2.315741 6.492977 7.947647 7.762000 4.759992 23 C 7.360903 5.158281 5.022402 14.445674 4.320819 24 C 2.460518 6.874337 8.790688 5.387768 5.526452 25 C 6.532131 1.322009 1.355502 12.110882 4.072686 26 C 3.739743 8.072486 9.901613 4.831521 6.815090 27 C 2.841774 6.697745 8.795174 4.832428 5.588217 28 C 4.877893 8.964655 10.882467 3.509046 7.920818 29 C 4.226067 7.744919 9.882927 3.508934 6.889192 30 C 5.070861 8.817261 10.873054 2.596000 7.951750 31 C 6.474840 9.976691 12.058231 1.158023 9.281888 32 H 3.328664 4.933888 5.913576 10.941130 2.140853 33 H 3.033959 2.720939 4.204938 9.487135 2.159551 34 H 3.995579 3.302476 3.914499 11.065457 2.200596 35 H 2.751192 5.336751 7.093565 9.271100 2.809733 36 H 4.032196 5.491677 6.787314 11.024437 2.768890 37 H 3.215340 6.409064 7.848825 10.085292 3.494321 38 H 3.797859 2.055208 4.152947 9.740342 1.936727 39 H 5.212498 3.577061 4.908158 11.445799 2.724767 40 H 7.582954 5.776269 5.184038 15.051450 4.715226 41 H 7.523453 5.203282 5.605518 13.909298 4.717900 42 H 6.400248 3.226300 2.155050 13.071959 3.916514 43 H 3.358605 7.323501 8.675120 7.725187 5.770457 44 H 7.265478 2.101903 2.150913 12.360148 4.910853 45 H 4.092397 8.463834 10.135026 5.635983 7.100206 46 H 2.469261 5.932233 8.091678 5.651793 4.804754 47 H 5.842723 9.921751 11.777402 3.488640 8.902054 48 H 4.861377 7.893087 10.094062 3.487858 7.223542 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842068 4.493779 17 C 3.548182 3.661084 1.395485 3.583110 4.888552 18 C 3.670899 4.423703 5.880133 4.269738 2.216338 19 C 4.441379 4.372716 2.449588 4.855460 5.829073 20 C 4.722695 4.816540 2.436769 4.643049 6.144650 21 C 4.797879 2.528004 3.431137 6.003082 5.393371 22 C 3.914127 4.505159 6.161813 4.777070 2.434757 23 C 5.056731 5.074417 2.789001 5.162712 6.512455 24 C 4.939840 5.570902 7.019273 5.312001 3.585224 25 C 5.598228 3.473735 4.010456 6.515850 6.179950 26 C 6.159175 6.716603 8.316775 6.568965 4.720259 27 C 5.224667 5.822243 7.024052 5.364041 4.127367 28 C 7.354167 7.855862 9.421995 7.643059 5.971359 29 C 6.588016 7.103840 8.298222 6.630993 5.513018 30 C 7.537122 8.023641 9.412987 7.668817 6.301246 31 C 8.921035 9.361528 10.721546 8.980802 7.721405 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897711 4.203726 3.032334 35 H 2.160379 4.171547 3.510868 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449601 2.686445 3.765763 3.750079 39 H 3.734350 3.917317 2.133454 3.576357 4.908109 40 H 5.159647 5.044413 3.426063 5.647458 6.479547 41 H 5.603600 5.735985 3.423553 5.339168 6.998870 42 H 4.941866 2.860904 3.751932 6.230058 5.527928 43 H 4.948928 5.362887 7.158450 5.825838 3.494337 44 H 6.457741 4.456821 4.797712 7.243013 7.037705 45 H 6.334183 6.887187 8.583438 6.863114 4.839227 46 H 4.579989 5.212788 6.172631 4.622237 3.727303 47 H 8.291489 8.764149 10.409936 8.611908 6.866476 48 H 7.059683 7.540762 8.549409 6.971550 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401569 4.185861 6.868536 4.128858 4.805666 22 C 6.651430 7.246889 1.368359 8.006981 8.521082 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910271 7.745734 1.475051 9.257622 9.116912 25 C 4.533769 4.154335 7.383663 5.130470 4.786727 26 C 9.125242 9.106562 2.508086 10.486776 10.473624 27 C 8.098387 7.515911 2.484279 9.394698 8.888340 28 C 10.321114 10.100864 3.778926 11.674094 11.479332 29 C 9.421825 8.687397 3.763702 10.699801 10.047162 30 C 10.453330 9.913214 4.266680 11.770256 11.286010 31 C 11.807313 11.138912 5.704640 13.108806 12.500364 32 H 2.765818 3.845697 4.315069 3.985494 4.810490 33 H 4.123063 4.471047 3.658279 5.449168 5.722675 34 H 2.942119 4.210394 4.678880 4.230089 5.210259 35 H 4.552805 3.775086 4.070736 5.569209 4.934503 36 H 3.383029 2.957976 5.335179 4.158120 3.802928 37 H 4.575413 4.589123 4.290355 5.533028 5.540165 38 H 3.962986 2.852511 4.917308 5.013085 4.166521 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334815 4.693986 7.093395 3.996985 5.205242 43 H 7.566888 8.281936 2.213608 8.913900 9.544528 44 H 5.408041 4.673705 8.124527 5.877128 5.189386 45 H 9.248790 9.498288 2.735456 10.613621 10.840179 46 H 7.329490 6.550645 2.673134 8.580920 7.912122 47 H 11.257258 11.134348 4.655281 12.619154 12.511487 48 H 9.760961 8.771225 4.633783 10.983293 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836477 0.000000 23 C 4.756774 8.825575 0.000000 24 C 7.932676 2.536755 9.768171 0.000000 25 C 2.091380 7.701585 5.218106 8.161560 0.000000 26 C 9.016688 3.022850 11.071966 1.401331 9.327153 27 C 8.097769 3.766679 9.713783 1.400830 7.978455 28 C 10.092656 4.404630 12.174688 2.421930 10.200891 29 C 9.278323 4.948052 10.948605 2.421956 8.979550 30 C 10.209990 5.203198 12.118231 2.791769 10.042158 31 C 11.472171 6.616984 13.395276 4.229745 11.160888 32 H 4.769906 4.230657 4.837883 5.697189 5.924881 33 H 3.245939 3.816543 6.102168 4.690372 3.888578 34 H 2.642890 4.443049 5.188467 5.969790 4.134629 35 H 6.321151 4.869410 5.695638 4.862480 6.510619 36 H 5.984876 5.798556 4.303491 6.374874 6.461483 37 H 6.875290 4.678240 5.931023 5.331013 7.535733 38 H 3.771037 5.621904 5.057839 5.622009 3.251370 39 H 4.681263 7.217046 3.372359 7.354213 4.239322 40 H 4.580720 8.523531 2.163012 9.986191 5.828805 41 H 5.642689 9.388620 2.141469 9.781371 5.301361 42 H 1.081183 6.860314 4.882238 8.271680 3.152297 43 H 7.556105 1.079913 9.796090 2.941719 8.487504 44 H 3.135697 8.551163 5.751583 8.773867 1.080495 45 H 9.161723 2.727304 11.317066 2.161939 9.694129 46 H 7.452148 4.030746 8.802833 2.146602 7.216460 47 H 10.967319 5.068589 13.169405 3.406316 11.137849 48 H 9.607245 5.890281 11.100383 3.406659 9.083355 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805643 6.152137 8.075715 7.531143 8.391601 33 H 5.791003 4.968551 6.890042 6.212743 7.070300 34 H 7.000888 6.436904 8.233038 7.758080 8.565609 35 H 6.182781 4.661263 7.123077 5.844540 6.977056 36 H 7.650669 6.348490 8.708100 7.583896 8.677946 37 H 6.461623 5.534629 7.555168 6.775318 7.690761 38 H 6.961053 5.265418 7.823495 6.355155 7.558991 39 H 8.745027 6.945279 9.631400 8.024834 9.310713 40 H 11.157125 10.229995 12.392815 11.561933 12.577263 41 H 11.162604 9.422450 12.094642 10.502258 11.793787 42 H 9.285922 8.598217 10.441555 9.833498 10.689257 43 H 2.916432 4.304151 4.247116 5.302382 5.277114 44 H 9.946152 8.446761 10.719053 9.338858 10.440365 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395836 3.329841 0.000000 34 H 9.944245 2.562700 1.782589 0.000000 35 H 8.225642 3.061660 4.268079 4.699100 0.000000 36 H 9.962449 2.502749 4.747445 4.522409 1.777525 37 H 9.003364 2.488264 4.908823 4.831631 1.774765 38 H 8.739345 4.038688 2.567066 3.506802 3.449902 39 H 10.467696 4.299872 4.513669 4.670840 3.444431 40 H 13.942305 4.520557 6.127527 4.696458 6.455531 41 H 12.944044 5.784580 6.577340 6.217747 5.485589 42 H 11.998161 4.678494 3.636799 2.534851 6.706992 43 H 6.619226 5.166829 4.631547 5.204892 5.932004 44 H 11.470948 6.865009 4.778153 5.186414 7.124642 45 H 4.587410 6.826089 5.996168 7.005298 6.638254 46 H 4.600929 5.591826 4.464478 5.936753 3.820804 47 H 2.674192 8.951257 7.785082 9.073345 8.137827 48 H 2.673171 8.067465 6.698115 8.297845 6.072964 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093390 4.631363 2.391059 0.000000 40 H 4.977865 6.202297 5.988740 4.955757 0.000000 41 H 4.459625 6.229433 4.725966 2.502005 4.297544 42 H 6.205801 6.991651 4.582240 5.346674 4.211611 43 H 6.842895 5.655456 6.600189 8.272003 9.364275 44 H 7.148117 8.296822 3.768504 4.600377 6.604086 45 H 7.950585 6.661326 7.481489 9.248905 11.196148 46 H 5.532116 4.945109 4.343764 5.923236 9.467851 47 H 9.688493 8.460746 8.857914 10.691067 13.300760 48 H 7.839225 7.199018 6.447371 8.003393 11.901985 41 42 43 44 45 41 H 0.000000 42 H 6.128389 0.000000 43 H 10.430952 7.511409 0.000000 44 H 5.504397 4.168696 9.340389 0.000000 45 H 11.600736 9.309162 2.267584 10.392431 0.000000 46 H 8.400480 8.019953 4.773714 7.653186 4.295278 47 H 13.147816 11.269432 4.703297 11.666492 2.461430 48 H 10.446671 10.252974 6.322230 9.328119 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552477544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1622 869. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2823 2482. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000003240 -0.000001955 2 9 0.000000493 -0.000002439 -0.000000112 3 9 -0.000000216 0.000001282 0.000000535 4 8 -0.000000335 0.000001402 0.000000662 5 7 0.000000126 -0.000001124 0.000002874 6 7 0.000000292 -0.000000210 -0.000001426 7 7 -0.000000397 0.000000258 0.000003934 8 7 -0.000000117 -0.000001098 0.000005229 9 7 -0.000000399 0.000002765 -0.000000983 10 6 0.000000090 0.000000018 0.000000256 11 6 0.000000206 -0.000000448 -0.000001562 12 6 0.000000177 -0.000001397 0.000001453 13 6 0.000000019 0.000000384 0.000000265 14 6 -0.000000020 0.000001011 -0.000002760 15 6 0.000000210 -0.000001049 -0.000001649 16 6 0.000000069 -0.000000909 0.000000137 17 6 -0.000000525 0.000001947 0.000000483 18 6 0.000000414 -0.000001080 -0.000001749 19 6 0.000000019 -0.000000622 0.000000075 20 6 -0.000000486 0.000002246 0.000000763 21 6 0.000000089 -0.000002036 0.000003938 22 6 0.000000698 -0.000002705 -0.000002025 23 6 -0.000000179 0.000000989 0.000000380 24 6 0.000000058 -0.000000317 -0.000001529 25 6 -0.000000214 -0.000000013 0.000005222 26 6 0.000000183 -0.000001097 -0.000001967 27 6 -0.000000198 0.000001238 -0.000000827 28 6 0.000000198 -0.000000340 -0.000001667 29 6 -0.000000444 0.000002081 -0.000000883 30 6 -0.000000127 0.000001283 -0.000001236 31 6 -0.000000365 0.000002094 -0.000001065 32 1 0.000000388 -0.000001439 -0.000001953 33 1 0.000000157 -0.000001435 0.000001592 34 1 0.000000414 -0.000002612 0.000001024 35 1 -0.000000226 0.000002015 -0.000002403 36 1 -0.000000123 0.000001482 -0.000002726 37 1 0.000000124 0.000000664 -0.000004031 38 1 -0.000000411 0.000001549 0.000001882 39 1 -0.000000585 0.000002911 0.000000801 40 1 0.000000324 -0.000001609 -0.000000022 41 1 -0.000000703 0.000003484 0.000000940 42 1 0.000000360 -0.000003163 0.000003441 43 1 0.000000840 -0.000003739 -0.000001988 44 1 -0.000000586 0.000001040 0.000006184 45 1 0.000000614 -0.000002355 -0.000002329 46 1 -0.000000286 0.000001934 -0.000000708 47 1 0.000000329 -0.000000954 -0.000002060 48 1 -0.000000590 0.000003354 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000052 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= 3.87D-11 DEPred=-4.95D-12 R=-7.81D+00 Trust test=-7.81D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12430 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.12755625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44922 0.55078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 -0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 0.00000 0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 0.00000 -0.00000 1.91126 A20 1.88201 0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 0.00000 -0.00000 0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 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1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 0.00000 -0.00000 0.00000 -0.00000 2.21843 A57 1.92127 0.00000 -0.00000 0.00000 0.00000 1.92127 A58 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 0.00000 2.25214 A60 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 0.00000 2.08198 A62 2.13453 0.00000 -0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 -0.00000 0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A71 2.07702 -0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 0.00000 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3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.589034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551638 2.612940 2 9 0 -3.555108 -0.922830 1.741015 3 9 0 -6.939247 -0.986347 -1.489715 4 8 0 -0.783660 0.305915 -1.222767 5 7 0 -2.202677 2.004552 0.783913 6 7 0 1.568935 -1.037415 0.238784 7 7 0 -1.993814 2.742346 -0.326013 8 7 0 -3.828373 3.466520 0.764721 9 7 0 8.696025 0.782022 -1.730460 10 6 0 -1.506525 -0.179899 -0.117316 11 6 0 -0.867710 -1.538427 0.290344 12 6 0 -1.386807 0.833843 1.046061 13 6 0 -2.976338 -0.397632 -0.489752 14 6 0 -0.783178 -2.491309 -0.904680 15 6 0 0.498406 -1.350260 0.899353 16 6 0 -3.934560 -0.763552 0.453678 17 6 0 -3.420667 -0.238452 -1.802996 18 6 0 2.668660 -0.933044 1.066939 19 6 0 -5.270121 -0.967450 0.153949 20 6 0 -4.752572 -0.434082 -2.157538 21 6 0 -3.305273 2.438801 1.412663 22 6 0 2.415554 -1.174312 2.389866 23 6 0 -5.652253 -0.795301 -1.167886 24 6 0 3.973400 -0.574189 0.479867 25 6 0 -2.992473 3.607963 -0.292942 26 6 0 5.157647 -0.666624 1.223334 27 6 0 4.033532 -0.131442 -0.847794 28 6 0 6.374793 -0.316668 0.660808 29 6 0 5.246267 0.219519 -1.421633 30 6 0 6.420277 0.128610 -0.665925 31 6 0 7.680877 0.490542 -1.255558 32 1 0 -1.519936 -1.970047 1.056756 33 1 0 -0.342314 1.143737 1.130186 34 1 0 -1.717429 0.407333 1.992969 35 1 0 -0.124239 -2.073167 -1.666323 36 1 0 -1.773016 -2.650703 -1.338325 37 1 0 -0.383641 -3.455778 -0.584248 38 1 0 -1.025750 1.241063 -1.342318 39 1 0 -2.695430 0.037666 -2.559348 40 1 0 -5.980281 -1.247183 0.921808 41 1 0 -5.094455 -0.311522 -3.178037 42 1 0 -3.673201 1.985819 2.322825 43 1 0 3.094756 -1.143878 3.228895 44 1 0 -3.114157 4.364736 -1.054490 45 1 0 5.135027 -1.025758 2.246414 46 1 0 3.116517 -0.064222 -1.421076 47 1 0 7.289140 -0.391384 1.238445 48 1 0 5.289851 0.564348 -2.448615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739893 4.679107 0.000000 4 O 4.531801 4.239663 6.295432 0.000000 5 N 4.975174 3.363730 6.045656 2.987597 0.000000 6 N 2.561260 5.340941 8.682136 3.078209 4.876042 7 N 5.885873 4.488180 6.301957 2.864409 1.349036 8 N 7.044485 4.504910 5.881160 4.817656 2.186460 9 N 9.345425 12.847098 15.736799 9.505201 11.251594 10 C 3.802651 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115368 6.351139 2.387083 3.818173 12 C 3.569614 2.875829 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953381 4.140462 6.364304 2.815252 5.007902 15 C 1.744671 4.161979 7.820407 2.981610 4.308589 16 C 5.224515 1.351514 3.585325 3.725910 3.281901 17 C 6.219248 3.611989 3.610803 2.754417 3.634097 18 C 2.535090 6.260174 9.942394 4.323920 5.695568 19 C 6.535733 2.337101 2.342641 4.862627 4.317275 20 C 7.373150 4.107494 2.352134 4.144111 4.593586 21 C 5.819578 3.386857 5.775916 4.225308 1.341499 22 C 1.715363 6.011078 10.129106 5.047490 5.832008 23 C 7.479775 3.588312 1.340308 4.991883 4.852656 24 C 3.981171 7.641366 11.096621 5.128661 6.699722 25 C 7.008940 4.998162 6.173894 4.080068 2.086701 26 C 4.698798 8.731881 12.401521 6.498336 7.842362 27 C 4.972763 8.057027 11.024736 4.851517 6.790820 28 C 6.074041 10.006858 13.503217 7.428250 8.886856 29 C 6.290233 9.421863 12.245223 6.033823 7.971044 30 C 6.756130 10.315386 13.431256 7.227600 8.942959 31 C 8.189865 11.714284 14.696397 8.466614 10.204720 32 H 2.789598 2.388891 6.068040 3.304289 4.042031 33 H 3.266866 3.868573 7.410848 2.536359 2.078907 34 H 3.216431 2.282516 6.429527 3.350099 2.061162 35 H 4.400104 4.970321 6.903383 2.508308 5.191468 36 H 4.818935 3.955215 5.429820 3.119899 5.134189 37 H 3.892191 4.677700 7.063564 3.836412 5.915738 38 H 5.159646 4.537293 6.320802 0.973346 2.547338 39 H 6.418622 4.489401 4.494741 2.348036 3.910095 40 H 6.953091 2.580265 2.608275 5.832340 4.986290 41 H 8.325533 5.190410 2.590189 4.773601 5.424355 42 H 5.676769 2.968617 5.834063 4.872653 2.128624 43 H 2.451552 6.817869 11.089243 6.079580 6.629732 44 H 7.964953 5.997303 6.592027 4.683328 3.127457 45 H 4.424565 8.705428 12.639158 6.988520 8.072397 46 H 4.904318 7.432806 10.098188 3.922716 6.118465 47 H 6.775133 10.868888 14.499788 8.468405 9.800087 48 H 7.116333 9.899394 12.364262 6.201373 8.286217 6 7 8 9 10 6 N 0.000000 7 N 5.224823 0.000000 8 N 7.049325 2.253827 0.000000 9 N 7.614702 10.958467 13.049637 0.000000 10 C 3.212569 2.969936 4.411954 10.373985 0.000000 11 C 2.488154 4.469119 5.834386 10.046550 1.555593 12 C 3.590225 2.427638 3.601581 10.458262 1.547724 13 C 4.647537 3.294180 4.151064 11.797246 1.531818 14 C 2.992283 5.402929 6.896074 10.062401 2.546721 15 C 1.296247 4.945918 6.476150 8.869245 2.534385 16 C 5.514494 4.082369 4.242821 12.910885 2.561648 17 C 5.450078 3.619743 4.526169 12.159806 2.551252 18 C 1.380626 6.098153 7.852321 6.862654 4.404754 19 C 6.839941 4.972639 4.702315 14.200877 3.854669 20 C 6.787328 4.588564 4.960689 13.510221 3.842387 21 C 6.100818 2.198877 1.322750 12.516202 3.526177 22 C 2.315741 6.492976 7.947644 7.762000 4.759992 23 C 7.360904 5.158282 5.022413 14.445675 4.320819 24 C 2.460518 6.874336 8.790685 5.387768 5.526452 25 C 6.532130 1.322008 1.355502 12.110879 4.072688 26 C 3.739743 8.072481 9.901605 4.831521 6.815089 27 C 2.841773 6.697747 8.795174 4.832428 5.588218 28 C 4.877894 8.964651 10.882459 3.509046 7.920818 29 C 4.226066 7.744921 9.882927 3.508934 6.889193 30 C 5.070861 8.817260 10.873050 2.596000 7.951751 31 C 6.474840 9.976690 12.058227 1.158023 9.281888 32 H 3.328664 4.933889 5.913580 10.941130 2.140853 33 H 3.033958 2.720940 4.204936 9.487134 2.159551 34 H 3.995579 3.302476 3.914499 11.065457 2.200596 35 H 2.751192 5.336750 7.093568 9.271099 2.809733 36 H 4.032196 5.491675 6.787320 11.024436 2.768890 37 H 3.215341 6.409063 7.848828 10.085291 3.494321 38 H 3.797860 2.055207 4.152947 9.740343 1.936727 39 H 5.212500 3.577058 4.908161 11.445802 2.724767 40 H 7.582954 5.776272 5.184050 15.051450 4.715227 41 H 7.523454 5.203280 5.605525 13.909302 4.717900 42 H 6.400247 3.226300 2.155050 13.071955 3.916517 43 H 3.358605 7.323500 8.675116 7.725187 5.770457 44 H 7.265476 2.101903 2.150913 12.360145 4.910854 45 H 4.092398 8.463827 10.135014 5.635983 7.100205 46 H 2.469260 5.932239 8.091684 5.651793 4.804757 47 H 5.842724 9.921745 11.777391 3.488640 8.902053 48 H 4.861376 7.893091 10.094065 3.487858 7.223544 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060327 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842068 4.493779 17 C 3.548183 3.661083 1.395485 3.583111 4.888553 18 C 3.670899 4.423702 5.880133 4.269738 2.216339 19 C 4.441379 4.372717 2.449588 4.855460 5.829072 20 C 4.722696 4.816539 2.436769 4.643051 6.144651 21 C 4.797881 2.528004 3.431142 6.003085 5.393371 22 C 3.914127 4.505158 6.161812 4.777070 2.434757 23 C 5.056731 5.074416 2.789001 5.162713 6.512455 24 C 4.939840 5.570901 7.019273 5.312001 3.585224 25 C 5.598229 3.473735 4.010459 6.515852 6.179950 26 C 6.159175 6.716599 8.316775 6.568967 4.720259 27 C 5.224666 5.822245 7.024054 5.364038 4.127367 28 C 7.354168 7.855859 9.421995 7.643060 5.971359 29 C 6.588016 7.103842 8.298223 6.630991 5.513018 30 C 7.537122 8.023640 9.412988 7.668816 6.301246 31 C 8.921035 9.361528 10.721547 8.980801 7.721404 32 H 1.095026 2.807069 2.642968 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189105 2.641991 34 H 2.721569 1.089888 2.897710 4.203726 3.032334 35 H 2.160379 4.171547 3.510870 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227403 2.449601 2.686445 3.765763 3.750079 39 H 3.734351 3.917316 2.133454 3.576360 4.908110 40 H 5.159647 5.044414 3.426063 5.647458 6.479546 41 H 5.603601 5.735985 3.423553 5.339170 6.998871 42 H 4.941869 2.860904 3.751938 6.230063 5.527929 43 H 4.948928 5.362886 7.158450 5.825838 3.494337 44 H 6.457742 4.456822 4.797715 7.243014 7.037705 45 H 6.334184 6.887182 8.583437 6.863118 4.839228 46 H 4.579989 5.212792 6.172634 4.622233 3.727303 47 H 8.291490 8.764145 10.409935 8.611910 6.866476 48 H 7.059682 7.540766 8.549412 6.971547 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633803 6.767488 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401576 4.185865 6.868533 4.128867 4.805671 22 C 6.651428 7.246889 1.368359 8.006979 8.521083 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910270 7.745735 1.475051 9.257622 9.116914 25 C 4.533774 4.154337 7.383661 5.130477 4.786731 26 C 9.125240 9.106563 2.508086 10.486774 10.473625 27 C 8.098388 7.515913 2.484279 9.394699 8.888343 28 C 10.321113 10.100866 3.778926 11.674093 11.479334 29 C 9.421826 8.687400 3.763702 10.699802 10.047165 30 C 10.453330 9.913216 4.266680 11.770257 11.286012 31 C 11.807313 11.138915 5.704639 13.108807 12.500366 32 H 2.765817 3.845697 4.315069 3.985492 4.810489 33 H 4.123063 4.471047 3.658277 5.449168 5.722675 34 H 2.942118 4.210393 4.678880 4.230088 5.210257 35 H 4.552806 3.775089 4.070736 5.569210 4.934506 36 H 3.383029 2.957978 5.335179 4.158120 3.802929 37 H 4.575413 4.589125 4.290356 5.533028 5.540166 38 H 3.962987 2.852511 4.917309 5.013086 4.166521 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655861 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334825 4.693991 7.093392 3.996996 5.205249 43 H 7.566886 8.281936 2.213608 8.913899 9.544528 44 H 5.408047 4.673708 8.124525 5.877135 5.189390 45 H 9.248788 9.498288 2.735456 10.613620 10.840179 46 H 7.329492 6.550648 2.673134 8.580922 7.912125 47 H 11.257256 11.134349 4.655281 12.619153 12.511489 48 H 9.760963 8.771228 4.633783 10.983295 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836474 0.000000 23 C 4.756781 8.825574 0.000000 24 C 7.932673 2.536755 9.768172 0.000000 25 C 2.091380 7.701582 5.218112 8.161557 0.000000 26 C 9.016681 3.022850 11.071966 1.401331 9.327146 27 C 8.097770 3.766679 9.713784 1.400830 7.978456 28 C 10.092650 4.404630 12.174689 2.421930 10.200884 29 C 9.278323 4.948053 10.948607 2.421955 8.979551 30 C 10.209987 5.203198 12.118232 2.791769 10.042155 31 C 11.472168 6.616984 13.395277 4.229745 11.160885 32 H 4.769910 4.230657 4.837882 5.697189 5.924883 33 H 3.245937 3.816541 6.102168 4.690370 3.888578 34 H 2.642890 4.443048 5.188465 5.969790 4.134629 35 H 6.321154 4.869410 5.695640 4.862480 6.510620 36 H 5.984881 5.798556 4.303492 6.374874 6.461486 37 H 6.875293 4.678240 5.931024 5.331013 7.535735 38 H 3.771038 5.621904 5.057840 5.622010 3.251370 39 H 4.681265 7.217047 3.372359 7.354216 4.239322 40 H 4.580730 8.523529 2.163012 9.986190 5.828812 41 H 5.642693 9.388620 2.141469 9.781373 5.301364 42 H 1.081183 6.860311 4.882247 8.271677 3.152297 43 H 7.556101 1.079913 9.796089 2.941719 8.487502 44 H 3.135697 8.551160 5.751589 8.773864 1.080495 45 H 9.161713 2.727303 11.317065 2.161939 9.694120 46 H 7.452153 4.030747 8.802835 2.146602 7.216466 47 H 10.967310 5.068588 13.169405 3.406316 11.137841 48 H 9.607248 5.890282 11.100385 3.406658 9.083359 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805643 6.152137 8.075715 7.531143 8.391601 33 H 5.790999 4.968553 6.890038 6.212745 7.070300 34 H 7.000885 6.436906 8.233036 7.758082 8.565609 35 H 6.182783 4.661260 7.123078 5.844537 6.977056 36 H 7.650670 6.348488 8.708102 7.583894 8.677946 37 H 6.461626 5.534626 7.555171 6.775315 7.690761 38 H 6.961051 5.265421 7.823495 6.355158 7.558992 39 H 8.745029 6.945282 9.631402 8.024837 9.310716 40 H 11.157124 10.229996 12.392813 11.561933 12.577262 41 H 11.162606 9.422453 12.094644 10.502261 11.793790 42 H 9.285915 8.598218 10.441548 9.833498 10.689253 43 H 2.916431 4.304151 4.247115 5.302383 5.277115 44 H 9.946145 8.446762 10.719046 9.338859 10.440362 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395835 3.329841 0.000000 34 H 9.944245 2.562701 1.782589 0.000000 35 H 8.225641 3.061660 4.268078 4.699101 0.000000 36 H 9.962448 2.502749 4.747444 4.522410 1.777525 37 H 9.003364 2.488264 4.908822 4.831632 1.774765 38 H 8.739346 4.038688 2.567067 3.506802 3.449901 39 H 10.467699 4.299873 4.513669 4.670838 3.444435 40 H 13.942304 4.520555 6.127527 4.696457 6.455532 41 H 12.944047 5.784580 6.577341 6.217746 5.485592 42 H 11.998157 4.678499 3.636797 2.534850 6.706996 43 H 6.619226 5.166829 4.631546 5.204891 5.932004 44 H 11.470945 6.865011 4.778153 5.186414 7.124643 45 H 4.587410 6.826090 5.996161 7.005293 6.638257 46 H 4.600929 5.591825 4.464483 5.936757 3.820799 47 H 2.674192 8.951257 7.785076 9.073342 8.137829 48 H 2.673171 8.067465 6.698119 8.297849 6.072960 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800759 0.000000 39 H 3.093392 4.631365 2.391059 0.000000 40 H 4.977866 6.202296 5.988741 4.955757 0.000000 41 H 4.459627 6.229435 4.725966 2.502005 4.297544 42 H 6.205808 6.991656 4.582240 5.346676 4.211623 43 H 6.842895 5.655457 6.600189 8.272005 9.364273 44 H 7.148119 8.296824 3.768504 4.600377 6.604094 45 H 7.950588 6.661332 7.481487 9.248907 11.196145 46 H 5.532112 4.945102 4.343770 5.923240 9.467852 47 H 9.688495 8.460750 8.857912 10.691069 13.300758 48 H 7.839221 7.199013 6.447375 8.003397 11.901986 41 42 43 44 45 41 H 0.000000 42 H 6.128394 0.000000 43 H 10.430953 7.511405 0.000000 44 H 5.504400 4.168697 9.340386 0.000000 45 H 11.600738 9.309152 2.267582 10.392422 0.000000 46 H 8.400484 8.019957 4.773715 7.653192 4.295278 47 H 13.147818 11.269423 4.703296 11.666483 2.461429 48 H 10.446675 10.252976 6.322231 9.328123 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550418611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000781 -0.000003172 -0.000001979 2 9 0.000000459 -0.000002402 -0.000000224 3 9 -0.000000297 0.000001276 0.000000501 4 8 -0.000000314 0.000001398 0.000000677 5 7 0.000000021 -0.000001163 0.000003150 6 7 0.000000051 -0.000000246 -0.000001600 7 7 -0.000000299 0.000000218 0.000003948 8 7 -0.000000120 -0.000001355 0.000005196 9 7 -0.000000465 0.000002750 -0.000000953 10 6 -0.000000049 0.000000002 0.000000226 11 6 0.000000198 -0.000000462 -0.000001578 12 6 0.000000178 -0.000001410 0.000001446 13 6 -0.000000116 0.000000339 0.000000322 14 6 -0.000000021 0.000001040 -0.000002755 15 6 0.000000317 -0.000001045 -0.000001665 16 6 0.000000188 -0.000000865 0.000000051 17 6 -0.000000356 0.000001918 0.000000671 18 6 0.000000268 -0.000001164 -0.000001609 19 6 0.000000149 -0.000000600 0.000000182 20 6 -0.000000465 0.000002256 0.000000654 21 6 0.000000169 -0.000001946 0.000003838 22 6 0.000000615 -0.000002745 -0.000001793 23 6 -0.000000235 0.000000971 0.000000464 24 6 0.000000175 -0.000000305 -0.000001514 25 6 -0.000000350 0.000000203 0.000005229 26 6 0.000000419 -0.000001157 -0.000001873 27 6 -0.000000172 0.000001375 -0.000001060 28 6 0.000000192 -0.000000329 -0.000001882 29 6 -0.000000242 0.000002141 -0.000000799 30 6 -0.000000123 0.000001282 -0.000001230 31 6 -0.000000464 0.000002067 -0.000001014 32 1 0.000000406 -0.000001434 -0.000001957 33 1 0.000000181 -0.000001424 0.000001594 34 1 0.000000429 -0.000002582 0.000000989 35 1 -0.000000239 0.000002001 -0.000002397 36 1 -0.000000109 0.000001484 -0.000002720 37 1 0.000000124 0.000000661 -0.000004034 38 1 -0.000000402 0.000001546 0.000001860 39 1 -0.000000600 0.000002899 0.000000772 40 1 0.000000300 -0.000001599 -0.000000032 41 1 -0.000000722 0.000003479 0.000000894 42 1 0.000000403 -0.000003139 0.000003357 43 1 0.000000824 -0.000003732 -0.000002015 44 1 -0.000000581 0.000001030 0.000006169 45 1 0.000000590 -0.000002404 -0.000002343 46 1 -0.000000357 0.000001966 -0.000000695 47 1 0.000000292 -0.000001005 -0.000002067 48 1 -0.000000630 0.000003382 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000037 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.77D-11 DEPred=-5.59D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.65556159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56850 0.43150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 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0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.904844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551637 2.612941 2 9 0 -3.555109 -0.922829 1.741015 3 9 0 -6.939246 -0.986347 -1.489717 4 8 0 -0.783659 0.305915 -1.222765 5 7 0 -2.202678 2.004552 0.783914 6 7 0 1.568936 -1.037416 0.238785 7 7 0 -1.993814 2.742347 -0.326011 8 7 0 -3.828377 3.466517 0.764719 9 7 0 8.696025 0.782021 -1.730462 10 6 0 -1.506525 -0.179899 -0.117314 11 6 0 -0.867709 -1.538427 0.290345 12 6 0 -1.386807 0.833843 1.046062 13 6 0 -2.976338 -0.397632 -0.489751 14 6 0 -0.783178 -2.491309 -0.904678 15 6 0 0.498407 -1.350259 0.899355 16 6 0 -3.934561 -0.763551 0.453678 17 6 0 -3.420666 -0.238452 -1.802996 18 6 0 2.668661 -0.933044 1.066940 19 6 0 -5.270121 -0.967449 0.153947 20 6 0 -4.752570 -0.434082 -2.157539 21 6 0 -3.305277 2.438799 1.412662 22 6 0 2.415555 -1.174311 2.389866 23 6 0 -5.652252 -0.795301 -1.167888 24 6 0 3.973400 -0.574189 0.479867 25 6 0 -2.992475 3.607962 -0.292942 26 6 0 5.157648 -0.666627 1.223332 27 6 0 4.033532 -0.131440 -0.847793 28 6 0 6.374794 -0.316671 0.660806 29 6 0 5.246266 0.219521 -1.421633 30 6 0 6.420277 0.128610 -0.665926 31 6 0 7.680877 0.490541 -1.255560 32 1 0 -1.519936 -1.970046 1.056758 33 1 0 -0.342315 1.143738 1.130188 34 1 0 -1.717430 0.407334 1.992970 35 1 0 -0.124240 -2.073167 -1.666321 36 1 0 -1.773016 -2.650703 -1.338322 37 1 0 -0.383641 -3.455778 -0.584246 38 1 0 -1.025749 1.241064 -1.342316 39 1 0 -2.695428 0.037665 -2.559348 40 1 0 -5.980281 -1.247182 0.921807 41 1 0 -5.094453 -0.311523 -3.178039 42 1 0 -3.673206 1.985816 2.322822 43 1 0 3.094757 -1.143876 3.228895 44 1 0 -3.114158 4.364735 -1.054490 45 1 0 5.135029 -1.025762 2.246412 46 1 0 3.116516 -0.064218 -1.421074 47 1 0 7.289141 -0.391388 1.238442 48 1 0 5.289850 0.564351 -2.448615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531800 4.239663 6.295432 0.000000 5 N 4.975174 3.363729 6.045655 2.987598 0.000000 6 N 2.561260 5.340942 8.682136 3.078208 4.876044 7 N 5.885873 4.488179 6.301957 2.864409 1.349036 8 N 7.044486 4.504907 5.881155 4.817656 2.186460 9 N 9.345425 12.847099 15.736797 9.505200 11.251595 10 C 3.802651 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115369 6.351139 2.387083 3.818174 12 C 3.569614 2.875828 6.369681 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826881 14 C 3.953381 4.140462 6.364303 2.815252 5.007902 15 C 1.744671 4.161981 7.820407 2.981610 4.308589 16 C 5.224517 1.351514 3.585325 3.725910 3.281900 17 C 6.219248 3.611989 3.610803 2.754417 3.634097 18 C 2.535090 6.260176 9.942394 4.323919 5.695570 19 C 6.535735 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593586 21 C 5.819579 3.386853 5.775912 4.225308 1.341499 22 C 1.715363 6.011080 10.129106 5.047489 5.832009 23 C 7.479776 3.588312 1.340308 4.991883 4.852656 24 C 3.981171 7.641368 11.096620 5.128660 6.699723 25 C 7.008941 4.998160 6.173892 4.080067 2.086701 26 C 4.698798 8.731883 12.401520 6.498335 7.842365 27 C 4.972763 8.057028 11.024735 4.851516 6.790820 28 C 6.074041 10.006860 13.503217 7.428250 8.886858 29 C 6.290233 9.421864 12.245222 6.033822 7.971044 30 C 6.756130 10.315387 13.431255 7.227599 8.942960 31 C 8.189865 11.714285 14.696395 8.466613 10.204722 32 H 2.789598 2.388892 6.068041 3.304290 4.042031 33 H 3.266866 3.868573 7.410847 2.536359 2.078907 34 H 3.216433 2.282516 6.429527 3.350099 2.061162 35 H 4.400105 4.970321 6.903381 2.508308 5.191469 36 H 4.818935 3.955215 5.429819 3.119900 5.134189 37 H 3.892191 4.677701 7.063563 3.836412 5.915738 38 H 5.159645 4.537293 6.320802 0.973346 2.547338 39 H 6.418621 4.489401 4.494741 2.348036 3.910095 40 H 6.953094 2.580265 2.608275 5.832340 4.986289 41 H 8.325533 5.190410 2.590189 4.773601 5.424355 42 H 5.676771 2.968612 5.834057 4.872651 2.128624 43 H 2.451552 6.817872 11.089244 6.079579 6.629732 44 H 7.964953 5.997301 6.592026 4.683328 3.127457 45 H 4.424565 8.705430 12.639158 6.988520 8.072400 46 H 4.904318 7.432806 10.098187 3.922714 6.118464 47 H 6.775133 10.868891 14.499787 8.468404 9.800090 48 H 7.116333 9.899394 12.364260 6.201371 8.286217 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958468 13.049640 0.000000 10 C 3.212569 2.969937 4.411953 10.373985 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590226 2.427638 3.601581 10.458264 1.547724 13 C 4.647537 3.294181 4.151062 11.797245 1.531818 14 C 2.992282 5.402930 6.896072 10.062401 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514495 4.082369 4.242817 12.910885 2.561648 17 C 5.450077 3.619745 4.526167 12.159803 2.551252 18 C 1.380626 6.098154 7.852323 6.862654 4.404754 19 C 6.839941 4.972639 4.702311 14.200876 3.854669 20 C 6.787327 4.588565 4.960686 13.510218 3.842387 21 C 6.100820 2.198877 1.322750 12.516205 3.526176 22 C 2.315741 6.492976 7.947646 7.762000 4.759992 23 C 7.360904 5.158283 5.022408 14.445674 4.320819 24 C 2.460518 6.874336 8.790687 5.387768 5.526452 25 C 6.532131 1.322008 1.355502 12.110881 4.072687 26 C 3.739743 8.072483 9.901609 4.831521 6.815089 27 C 2.841774 6.697746 8.795175 4.832428 5.588218 28 C 4.877893 8.964652 10.882463 3.509046 7.920818 29 C 4.226067 7.744921 9.882928 3.508934 6.889192 30 C 5.070861 8.817261 10.873053 2.595999 7.951750 31 C 6.474840 9.976690 12.058229 1.158023 9.281888 32 H 3.328664 4.933889 5.913578 10.941130 2.140853 33 H 3.033960 2.720940 4.204937 9.487136 2.159551 34 H 3.995580 3.302476 3.914499 11.065459 2.200596 35 H 2.751192 5.336751 7.093567 9.271099 2.809733 36 H 4.032196 5.491677 6.787317 11.024436 2.768890 37 H 3.215340 6.409063 7.848827 10.085291 3.494321 38 H 3.797859 2.055207 4.152947 9.740342 1.936727 39 H 5.212499 3.577060 4.908159 11.445799 2.724767 40 H 7.582954 5.776271 5.184045 15.051450 4.715227 41 H 7.523453 5.203282 5.605521 13.909299 4.717900 42 H 6.400249 3.226300 2.155050 13.071958 3.916515 43 H 3.358605 7.323500 8.675118 7.725187 5.770456 44 H 7.265477 2.101903 2.150913 12.360145 4.910854 45 H 4.092398 8.463829 10.135020 5.635983 7.100206 46 H 2.469261 5.932238 8.091682 5.651793 4.804756 47 H 5.842724 9.921747 11.777396 3.488640 8.902053 48 H 4.861376 7.893090 10.094065 3.487858 7.223544 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842068 4.493779 17 C 3.548183 3.661083 1.395485 3.583110 4.888552 18 C 3.670899 4.423703 5.880133 4.269738 2.216339 19 C 4.441379 4.372717 2.449588 4.855460 5.829073 20 C 4.722696 4.816540 2.436770 4.643050 6.144651 21 C 4.797880 2.528004 3.431139 6.003083 5.393371 22 C 3.914127 4.505158 6.161813 4.777070 2.434757 23 C 5.056731 5.074417 2.789001 5.162712 6.512455 24 C 4.939840 5.570903 7.019273 5.312001 3.585224 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159175 6.716601 8.316775 6.568966 4.720259 27 C 5.224666 5.822245 7.024053 5.364039 4.127367 28 C 7.354167 7.855861 9.421995 7.643059 5.971359 29 C 6.588016 7.103842 8.298223 6.630991 5.513018 30 C 7.537122 8.023641 9.412987 7.668816 6.301246 31 C 8.921035 9.361529 10.721546 8.980801 7.721404 32 H 1.095026 2.807069 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897710 4.203726 3.032335 35 H 2.160379 4.171548 3.510868 1.090479 2.737330 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227403 2.449600 2.686445 3.765763 3.750079 39 H 3.734350 3.917317 2.133454 3.576359 4.908109 40 H 5.159647 5.044413 3.426063 5.647457 6.479547 41 H 5.603600 5.735985 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751935 6.230061 5.527929 43 H 4.948928 5.362887 7.158450 5.825838 3.494337 44 H 6.457742 4.456822 4.797715 7.243014 7.037705 45 H 6.334184 6.887185 8.583438 6.863116 4.839228 46 H 4.579989 5.212792 6.172632 4.622234 3.727303 47 H 8.291490 8.764148 10.409935 8.611909 6.866476 48 H 7.059682 7.540766 8.549410 6.971548 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401573 4.185862 6.868535 4.128863 4.805668 22 C 6.651430 7.246889 1.368359 8.006981 8.521082 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910271 7.745734 1.475051 9.257622 9.116912 25 C 4.533773 4.154336 7.383662 5.130475 4.786730 26 C 9.125241 9.106562 2.508086 10.486775 10.473624 27 C 8.098388 7.515911 2.484279 9.394698 8.888341 28 C 10.321114 10.100865 3.778926 11.674093 11.479332 29 C 9.421826 8.687398 3.763702 10.699802 10.047163 30 C 10.453331 9.913214 4.266679 11.770257 11.286010 31 C 11.807313 11.138913 5.704639 13.108807 12.500364 32 H 2.765818 3.845697 4.315069 3.985494 4.810490 33 H 4.123063 4.471047 3.658278 5.449168 5.722675 34 H 2.942118 4.210393 4.678882 4.230088 5.210257 35 H 4.552805 3.775087 4.070736 5.569209 4.934504 36 H 3.383028 2.957977 5.335179 4.158119 3.802928 37 H 4.575413 4.589124 4.290355 5.533028 5.540165 38 H 3.962986 2.852511 4.917308 5.013086 4.166521 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334820 4.693987 7.093395 3.996990 5.205245 43 H 7.566888 8.281936 2.213608 8.913900 9.544528 44 H 5.408045 4.673707 8.124526 5.877133 5.189390 45 H 9.248789 9.498288 2.735456 10.613621 10.840179 46 H 7.329491 6.550646 2.673134 8.580921 7.912123 47 H 11.257258 11.134348 4.655281 12.619154 12.511487 48 H 9.760962 8.771226 4.633783 10.983293 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836476 0.000000 23 C 4.756778 8.825575 0.000000 24 C 7.932676 2.536755 9.768171 0.000000 25 C 2.091380 7.701583 5.218110 8.161559 0.000000 26 C 9.016685 3.022850 11.071966 1.401331 9.327149 27 C 8.097771 3.766679 9.713783 1.400830 7.978456 28 C 10.092654 4.404630 12.174688 2.421930 10.200887 29 C 9.278325 4.948052 10.948605 2.421955 8.979551 30 C 10.209990 5.203198 12.118231 2.791769 10.042156 31 C 11.472170 6.616984 13.395276 4.229745 11.160886 32 H 4.769909 4.230657 4.837883 5.697189 5.924883 33 H 3.245938 3.816542 6.102168 4.690372 3.888578 34 H 2.642890 4.443050 5.188466 5.969792 4.134629 35 H 6.321153 4.869410 5.695638 4.862480 6.510620 36 H 5.984878 5.798556 4.303491 6.374874 6.461485 37 H 6.875292 4.678240 5.931023 5.331013 7.535735 38 H 3.771037 5.621903 5.057840 5.622009 3.251370 39 H 4.681263 7.217046 3.372359 7.354214 4.239323 40 H 4.580725 8.523531 2.163012 9.986191 5.828810 41 H 5.642690 9.388620 2.141469 9.781371 5.301363 42 H 1.081183 6.860313 4.882242 8.271680 3.152297 43 H 7.556103 1.079913 9.796090 2.941719 8.487502 44 H 3.135697 8.551161 5.751588 8.773865 1.080495 45 H 9.161718 2.727303 11.317066 2.161939 9.694123 46 H 7.452152 4.030747 8.802833 2.146602 7.216464 47 H 10.967315 5.068588 13.169405 3.406316 11.137844 48 H 9.607248 5.890282 11.100384 3.406659 9.083358 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805643 6.152137 8.075715 7.531143 8.391601 33 H 5.791001 4.968554 6.890041 6.212746 7.070301 34 H 7.000888 6.436907 8.233038 7.758083 8.565610 35 H 6.182782 4.661261 7.123078 5.844538 6.977056 36 H 7.650669 6.348488 8.708101 7.583894 8.677946 37 H 6.461625 5.534627 7.555170 6.775315 7.690761 38 H 6.961051 5.265419 7.823494 6.355156 7.558991 39 H 8.745027 6.945280 9.631400 8.024835 9.310713 40 H 11.157125 10.229996 12.392814 11.561933 12.577263 41 H 11.162604 9.422450 12.094642 10.502258 11.793787 42 H 9.285920 8.598219 10.441553 9.833500 10.689257 43 H 2.916431 4.304151 4.247116 5.302383 5.277115 44 H 9.946148 8.446762 10.719049 9.338859 10.440363 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395837 3.329840 0.000000 34 H 9.944247 2.562700 1.782589 0.000000 35 H 8.225641 3.061660 4.268079 4.699101 0.000000 36 H 9.962448 2.502749 4.747445 4.522409 1.777525 37 H 9.003363 2.488264 4.908823 4.831632 1.774765 38 H 8.739345 4.038688 2.567066 3.506802 3.449902 39 H 10.467696 4.299873 4.513669 4.670839 3.444432 40 H 13.942305 4.520556 6.127527 4.696458 6.455531 41 H 12.944044 5.784581 6.577341 6.217746 5.485590 42 H 11.998161 4.678497 3.636798 2.534850 6.706993 43 H 6.619226 5.166829 4.631546 5.204892 5.932004 44 H 11.470945 6.865011 4.778153 5.186414 7.124643 45 H 4.587410 6.826089 5.996164 7.005297 6.638256 46 H 4.600929 5.591826 4.464483 5.936757 3.820801 47 H 2.674192 8.951257 7.785079 9.073345 8.137829 48 H 2.673171 8.067465 6.698119 8.297849 6.072961 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093391 4.631364 2.391059 0.000000 40 H 4.977864 6.202296 5.988740 4.955757 0.000000 41 H 4.459626 6.229434 4.725966 2.502005 4.297544 42 H 6.205804 6.991654 4.582240 5.346674 4.211617 43 H 6.842895 5.655457 6.600188 8.272004 9.364275 44 H 7.148119 8.296824 3.768504 4.600377 6.604092 45 H 7.950587 6.661330 7.481487 9.248906 11.196147 46 H 5.532113 4.945104 4.343768 5.923237 9.467851 47 H 9.688494 8.460749 8.857912 10.691067 13.300760 48 H 7.839222 7.199015 6.447373 8.003394 11.901985 41 42 43 44 45 41 H 0.000000 42 H 6.128391 0.000000 43 H 10.430952 7.511408 0.000000 44 H 5.504400 4.168697 9.340386 0.000000 45 H 11.600736 9.309158 2.267583 10.392425 0.000000 46 H 8.400481 8.019957 4.773715 7.653189 4.295278 47 H 13.147817 11.269429 4.703297 11.666485 2.461429 48 H 10.446672 10.252977 6.322230 9.328121 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550758668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3359 2939. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 1 cycles NFock= 1 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 0.000000750 -0.000003135 -0.000001969 2 9 0.000000492 -0.000002446 -0.000000280 3 9 -0.000000329 0.000001261 0.000000530 4 8 -0.000000324 0.000001413 0.000000644 5 7 -0.000000128 -0.000001233 0.000003095 6 7 0.000000040 -0.000000113 -0.000001562 7 7 -0.000000434 -0.000000063 0.000003683 8 7 0.000000139 -0.000001134 0.000005433 9 7 -0.000000503 0.000002750 -0.000000888 10 6 -0.000000035 0.000000002 0.000000245 11 6 0.000000149 -0.000000450 -0.000001587 12 6 0.000000182 -0.000001419 0.000001423 13 6 -0.000000179 0.000000333 0.000000330 14 6 -0.000000021 0.000001029 -0.000002772 15 6 0.000000425 -0.000001135 -0.000001701 16 6 0.000000209 -0.000000843 0.000000086 17 6 -0.000000337 0.000001941 0.000000690 18 6 0.000000179 -0.000001135 -0.000001629 19 6 0.000000172 -0.000000627 0.000000184 20 6 -0.000000482 0.000002291 0.000000636 21 6 0.000000287 -0.000001879 0.000003916 22 6 0.000000633 -0.000002837 -0.000001767 23 6 -0.000000218 0.000000979 0.000000476 24 6 0.000000231 -0.000000295 -0.000001508 25 6 -0.000000454 0.000000194 0.000005237 26 6 0.000000408 -0.000001061 -0.000001835 27 6 -0.000000193 0.000001276 -0.000001115 28 6 0.000000125 -0.000000287 -0.000001714 29 6 -0.000000310 0.000002052 -0.000000863 30 6 -0.000000209 0.000001270 -0.000001213 31 6 -0.000000237 0.000002119 -0.000001157 32 1 0.000000393 -0.000001434 -0.000001952 33 1 0.000000185 -0.000001427 0.000001588 34 1 0.000000432 -0.000002585 0.000000995 35 1 -0.000000231 0.000002006 -0.000002388 36 1 -0.000000101 0.000001485 -0.000002725 37 1 0.000000121 0.000000666 -0.000004033 38 1 -0.000000405 0.000001542 0.000001857 39 1 -0.000000608 0.000002911 0.000000767 40 1 0.000000307 -0.000001613 -0.000000029 41 1 -0.000000735 0.000003490 0.000000895 42 1 0.000000435 -0.000003090 0.000003378 43 1 0.000000825 -0.000003747 -0.000002029 44 1 -0.000000579 0.000001021 0.000006156 45 1 0.000000577 -0.000002344 -0.000002342 46 1 -0.000000339 0.000001910 -0.000000705 47 1 0.000000310 -0.000000947 -0.000002046 48 1 -0.000000611 0.000003337 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006156 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000743 RMS 0.000000160 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 5.46D-12 DEPred=-1.90D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 9.57D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.56100036D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30395 0.69605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 -0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 -0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 -0.00000 -0.00000 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0.00301 D80 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 -0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 0.00000 -0.00000 0.00000 0.00000 -3.12656 D87 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95675 -0.00000 -0.00000 0.00001 0.00001 -2.95674 D90 0.18493 -0.00000 -0.00000 0.00001 0.00001 0.18493 D91 0.19308 -0.00000 -0.00000 0.00001 0.00001 0.19309 D92 -2.94843 -0.00000 -0.00000 0.00001 0.00001 -2.94843 D93 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D94 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 -0.00000 0.00000 0.00000 -0.00225 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 -0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 -0.00000 0.00000 0.00000 0.02123 D103 0.00809 0.00000 -0.00000 0.00000 0.00000 0.00809 D104 -3.12045 -0.00000 -0.00000 0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 -0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.713034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551642 2.612934 2 9 0 -3.555100 -0.922826 1.741018 3 9 0 -6.939256 -0.986350 -1.489694 4 8 0 -0.783666 0.305908 -1.222781 5 7 0 -2.202672 2.004551 0.783901 6 7 0 1.568935 -1.037416 0.238780 7 7 0 -1.993822 2.742338 -0.326032 8 7 0 -3.828357 3.466532 0.764729 9 7 0 8.696029 0.782031 -1.730441 10 6 0 -1.506526 -0.179903 -0.117325 11 6 0 -0.867710 -1.538430 0.290335 12 6 0 -1.386801 0.833843 1.046048 13 6 0 -2.976342 -0.397635 -0.489753 14 6 0 -0.783177 -2.491312 -0.904689 15 6 0 0.498405 -1.350262 0.899347 16 6 0 -3.934559 -0.763551 0.453683 17 6 0 -3.420677 -0.238458 -1.802995 18 6 0 2.668658 -0.933045 1.066938 19 6 0 -5.270121 -0.967449 0.153961 20 6 0 -4.752583 -0.434089 -2.157530 21 6 0 -3.305254 2.438814 1.412668 22 6 0 2.415549 -1.174315 2.389863 23 6 0 -5.652260 -0.795304 -1.167872 24 6 0 3.973399 -0.574188 0.479870 25 6 0 -2.992474 3.607962 -0.292949 26 6 0 5.157645 -0.666633 1.223336 27 6 0 4.033533 -0.131430 -0.847788 28 6 0 6.374792 -0.316675 0.660815 29 6 0 5.246269 0.219534 -1.421623 30 6 0 6.420278 0.128615 -0.665915 31 6 0 7.680880 0.490549 -1.255543 32 1 0 -1.519937 -1.970050 1.056746 33 1 0 -0.342308 1.143737 1.130167 34 1 0 -1.717418 0.407336 1.992958 35 1 0 -0.124236 -2.073169 -1.666330 36 1 0 -1.773014 -2.650704 -1.338336 37 1 0 -0.383642 -3.455781 -0.584257 38 1 0 -1.025757 1.241056 -1.342335 39 1 0 -2.695443 0.037656 -2.559352 40 1 0 -5.980277 -1.247179 0.921826 41 1 0 -5.094473 -0.311532 -3.178028 42 1 0 -3.673170 1.985839 2.322838 43 1 0 3.094749 -1.143880 3.228894 44 1 0 -3.114164 4.364732 -1.054500 45 1 0 5.135023 -1.025776 2.246413 46 1 0 3.116518 -0.064203 -1.421070 47 1 0 7.289139 -0.391398 1.238452 48 1 0 5.289855 0.564371 -2.448602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444213 0.000000 3 F 8.739884 4.679107 0.000000 4 O 4.531807 4.239663 6.295432 0.000000 5 N 4.975172 3.363729 6.045656 2.987598 0.000000 6 N 2.561260 5.340935 8.682139 3.078216 4.876038 7 N 5.885877 4.488174 6.301947 2.864407 1.349036 8 N 7.044479 4.504916 5.881180 4.817664 2.186460 9 N 9.345424 12.847091 15.736813 9.505211 11.251585 10 C 3.802651 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115368 6.351139 2.387083 3.818174 12 C 3.569613 2.875829 6.369682 2.406257 1.450836 13 C 4.989715 2.363710 4.129305 2.416636 2.826881 14 C 3.953380 4.140468 6.364311 2.815248 5.007902 15 C 1.744671 4.161972 7.820406 2.981616 4.308587 16 C 5.224506 1.351514 3.585325 3.725910 3.281900 17 C 6.219245 3.611989 3.610803 2.754417 3.634097 18 C 2.535090 6.260164 9.942395 4.323928 5.695563 19 C 6.535722 2.337101 2.342641 4.862627 4.317274 20 C 7.373145 4.107494 2.352134 4.144111 4.593586 21 C 5.819569 3.386865 5.775935 4.225315 1.341498 22 C 1.715363 6.011065 10.129100 5.047498 5.832004 23 C 7.479766 3.588312 1.340308 4.991883 4.852656 24 C 3.981171 7.641357 11.096625 5.128669 6.699715 25 C 7.008941 4.998161 6.173896 4.080072 2.086701 26 C 4.698798 8.731871 12.401523 6.498346 7.842359 27 C 4.972763 8.057021 11.024746 4.851524 6.790808 28 C 6.074040 10.006849 13.503223 7.428261 8.886852 29 C 6.290233 9.421857 12.245237 6.033831 7.971032 30 C 6.756130 10.315378 13.431266 7.227610 8.942951 31 C 8.189865 11.714276 14.696409 8.466623 10.204712 32 H 2.789597 2.388890 6.068034 3.304289 4.042033 33 H 3.266871 3.868573 7.410848 2.536359 2.078907 34 H 3.216424 2.282516 6.429527 3.350099 2.061162 35 H 4.400104 4.970326 6.903396 2.508305 5.191468 36 H 4.818935 3.955227 5.429829 3.119891 5.134189 37 H 3.892191 4.677704 7.063568 3.836410 5.915738 38 H 5.159653 4.537292 6.320800 0.973346 2.547338 39 H 6.418623 4.489401 4.494742 2.348036 3.910095 40 H 6.953077 2.580264 2.608275 5.832340 4.986289 41 H 8.325529 5.190410 2.590189 4.773602 5.424355 42 H 5.676755 2.968634 5.834092 4.872660 2.128624 43 H 2.451553 6.817854 11.089236 6.079589 6.629727 44 H 7.964956 5.997300 6.592025 4.683331 3.127457 45 H 4.424564 8.705416 12.639156 6.988531 8.072397 46 H 4.904319 7.432801 10.098201 3.922720 6.118450 47 H 6.775133 10.868878 14.499792 8.468416 9.800085 48 H 7.116333 9.899389 12.364279 6.201379 8.286203 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049321 2.253827 0.000000 9 N 7.614703 10.958471 13.049624 0.000000 10 C 3.212569 2.969933 4.411962 10.373987 0.000000 11 C 2.488154 4.469117 5.834392 10.046551 1.555593 12 C 3.590218 2.427639 3.601582 10.458252 1.547724 13 C 4.647539 3.294173 4.151077 11.797252 1.531818 14 C 2.992284 5.402924 6.896084 10.062405 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534386 16 C 5.514493 4.082361 4.242833 12.910886 2.561648 17 C 5.450084 3.619735 4.526187 12.159821 2.551252 18 C 1.380626 6.098157 7.852312 6.862654 4.404754 19 C 6.839940 4.972630 4.702331 14.200881 3.854669 20 C 6.787334 4.588555 4.960709 13.510238 3.842387 21 C 6.100812 2.198877 1.322750 12.516184 3.526184 22 C 2.315741 6.492981 7.947634 7.761999 4.759992 23 C 7.360907 5.158273 5.022432 14.445687 4.320819 24 C 2.460518 6.874339 8.790674 5.387768 5.526453 25 C 6.532130 1.322009 1.355502 12.110878 4.072690 26 C 3.739743 8.072490 9.901596 4.831520 6.815091 27 C 2.841775 6.697744 8.795161 4.832428 5.588218 28 C 4.877894 8.964659 10.882449 3.509046 7.920820 29 C 4.226068 7.744919 9.882913 3.508934 6.889194 30 C 5.070861 8.817264 10.873038 2.595999 7.951752 31 C 6.474840 9.976693 12.058214 1.158023 9.281890 32 H 3.328664 4.933887 5.913587 10.941131 2.140853 33 H 3.033949 2.720944 4.204933 9.487120 2.159551 34 H 3.995568 3.302476 3.914498 11.065441 2.200595 35 H 2.751192 5.336746 7.093578 9.271104 2.809733 36 H 4.032197 5.491668 6.787334 11.024440 2.768889 37 H 3.215343 6.409059 7.848837 10.085297 3.494321 38 H 3.797866 2.055205 4.152954 9.740352 1.936726 39 H 5.212509 3.577051 4.908177 11.445822 2.724766 40 H 7.582951 5.776263 5.184064 15.051451 4.715226 41 H 7.523462 5.203271 5.605546 13.909325 4.717901 42 H 6.400237 3.226300 2.155050 13.071929 3.916527 43 H 3.358605 7.323506 8.675103 7.725185 5.770457 44 H 7.265480 2.101903 2.150913 12.360150 4.910855 45 H 4.092397 8.463840 10.135009 5.635983 7.100207 46 H 2.469263 5.932230 8.091668 5.651793 4.804756 47 H 5.842723 9.921757 11.777383 3.488639 8.902055 48 H 4.861378 7.893085 10.094049 3.487858 7.223544 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842075 4.493775 17 C 3.548182 3.661083 1.395485 3.583115 4.888554 18 C 3.670899 4.423694 5.880133 4.269739 2.216338 19 C 4.441378 4.372716 2.449588 4.855468 5.829068 20 C 4.722695 4.816540 2.436769 4.643055 6.144652 21 C 4.797887 2.528004 3.431156 6.003095 5.393368 22 C 3.914127 4.505153 6.161810 4.777071 2.434757 23 C 5.056730 5.074416 2.789001 5.162720 6.512453 24 C 4.939840 5.570893 7.019275 5.312003 3.585225 25 C 5.598232 3.473735 4.010462 6.515855 6.179951 26 C 6.159175 6.716594 8.316777 6.568966 4.720259 27 C 5.224668 5.822232 7.024059 5.364045 4.127368 28 C 7.354168 7.855853 9.421999 7.643060 5.971359 29 C 6.588018 7.103829 8.298229 6.630997 5.513019 30 C 7.537123 8.023630 9.412993 7.668820 6.301247 31 C 8.921037 9.361518 10.721552 8.980805 7.721405 32 H 1.095026 2.807072 2.642965 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641989 34 H 2.721569 1.089888 2.897709 4.203727 3.032327 35 H 2.160379 4.171544 3.510877 1.090479 2.737330 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697350 4.010397 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765759 3.750084 39 H 3.734350 3.917316 2.133453 3.576360 4.908114 40 H 5.159646 5.044413 3.426063 5.647465 6.479540 41 H 5.603600 5.735985 3.423553 5.339174 6.998873 42 H 4.941877 2.860904 3.751958 6.230078 5.527923 43 H 4.948928 5.362882 7.158447 5.825838 3.494337 44 H 6.457744 4.456822 4.797715 7.243015 7.037708 45 H 6.334182 6.887180 8.583438 6.863114 4.839226 46 H 4.579992 5.212776 6.172639 4.622243 3.727305 47 H 8.291489 8.764141 10.409938 8.611909 6.866475 48 H 7.059685 7.540751 8.549418 6.971556 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633798 6.767493 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106847 2.428026 0.000000 21 C 3.401590 4.185881 6.868521 4.128883 4.805689 22 C 6.651421 7.246891 1.368359 8.006971 8.521083 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910268 7.745744 1.475051 9.257620 9.116922 25 C 4.533775 4.154341 7.383661 5.130477 4.786735 26 C 9.125237 9.106571 2.508086 10.486771 10.473632 27 C 8.098388 7.515925 2.484280 9.394702 8.888356 28 C 10.321111 10.100876 3.778926 11.674092 11.479344 29 C 9.421828 8.687414 3.763702 10.699807 10.047181 30 C 10.453330 9.913229 4.266680 11.770259 11.286026 31 C 11.807313 11.138929 5.704639 13.108810 12.500382 32 H 2.765814 3.845692 4.315068 3.985488 4.810483 33 H 4.123063 4.471047 3.658269 5.449168 5.722676 34 H 2.942118 4.210392 4.678867 4.230088 5.210257 35 H 4.552814 3.775098 4.070736 5.569220 4.934517 36 H 3.383040 2.957978 5.335180 4.158132 3.802933 37 H 4.575417 4.589126 4.290358 5.533032 5.540169 38 H 3.962985 2.852510 4.917317 5.013085 4.166520 39 H 3.354955 1.083641 6.547199 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869735 3.400475 1.083201 42 H 3.334848 4.694013 7.093374 3.997023 5.205275 43 H 7.566877 8.281937 2.213608 8.913888 9.544527 44 H 5.408044 4.673709 8.124529 5.877132 5.189390 45 H 9.248782 9.498294 2.735456 10.613613 10.840183 46 H 7.329494 6.550661 2.673134 8.580927 7.912140 47 H 11.257253 11.134359 4.655281 12.619151 12.511498 48 H 9.760966 8.771244 4.633784 10.983302 10.096149 21 22 23 24 25 21 C 0.000000 22 C 6.836461 0.000000 23 C 4.756800 8.825569 0.000000 24 C 7.932659 2.536754 9.768175 0.000000 25 C 2.091380 7.701582 5.218114 8.161557 0.000000 26 C 9.016668 3.022849 11.071969 1.401331 9.327150 27 C 8.097753 3.766678 9.713793 1.400830 7.978451 28 C 10.092635 4.404629 12.174694 2.421930 10.200888 29 C 9.278306 4.948052 10.948618 2.421955 8.979546 30 C 10.209970 5.203197 12.118241 2.791769 10.042154 31 C 11.472150 6.616983 13.395288 4.229745 11.160884 32 H 4.769918 4.230656 4.837876 5.697188 5.924885 33 H 3.245933 3.816540 6.102168 4.690360 3.888579 34 H 2.642889 4.443036 5.188465 5.969776 4.134628 35 H 6.321163 4.869410 5.695652 4.862482 6.510624 36 H 5.984896 5.798556 4.303501 6.374876 6.461488 37 H 6.875302 4.678242 5.931027 5.331017 7.535738 38 H 3.771043 5.621913 5.057838 5.622019 3.251374 39 H 4.681279 7.217053 3.372359 7.354228 4.239328 40 H 4.580745 8.523517 2.163012 9.986185 5.828812 41 H 5.642712 9.388622 2.141469 9.781385 5.301369 42 H 1.081183 6.860289 4.882276 8.271656 3.152296 43 H 7.556084 1.079913 9.796082 2.941719 8.487501 44 H 3.135697 8.551164 5.751587 8.773869 1.080495 45 H 9.161702 2.727303 11.317064 2.161939 9.694127 46 H 7.452135 4.030747 8.802846 2.146602 7.216456 47 H 10.967297 5.068588 13.169409 3.406317 11.137847 48 H 9.607228 5.890281 11.100400 3.406658 9.083351 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805642 6.152138 8.075714 7.531145 8.391602 33 H 5.790993 4.968535 6.890031 6.212727 7.070286 34 H 7.000873 6.436890 8.233023 7.758065 8.565594 35 H 6.182782 4.661267 7.123078 5.844544 6.977059 36 H 7.650669 6.348494 8.708102 7.583900 8.677949 37 H 6.461625 5.534636 7.555172 6.775324 7.690767 38 H 6.961064 5.265426 7.823507 6.355164 7.559002 39 H 8.745042 6.945298 9.631417 8.024856 9.310734 40 H 11.157117 10.229996 12.392808 11.561935 12.577261 41 H 11.162617 9.422470 12.094659 10.502282 11.793809 42 H 9.285893 8.598196 10.441524 9.833474 10.689229 43 H 2.916431 4.304150 4.247114 5.302381 5.277113 44 H 9.946155 8.446761 10.719056 9.338859 10.440368 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395821 3.329846 0.000000 34 H 9.944230 2.562705 1.782589 0.000000 35 H 8.225645 3.061660 4.268072 4.699099 0.000000 36 H 9.962452 2.502749 4.747442 4.522413 1.777525 37 H 9.003369 2.488263 4.908821 4.831632 1.774765 38 H 8.739355 4.038688 2.567068 3.506802 3.449899 39 H 10.467718 4.299868 4.513669 4.670838 3.444442 40 H 13.942304 4.520550 6.127527 4.696457 6.455542 41 H 12.944069 5.784574 6.577341 6.217746 5.485604 42 H 11.998132 4.678511 3.636790 2.534849 6.707007 43 H 6.619224 5.166829 4.631545 5.204879 5.932004 44 H 11.470950 6.865011 4.778155 5.186413 7.124646 45 H 4.587410 6.826087 5.996161 7.005284 6.638253 46 H 4.600929 5.591828 4.464460 5.936740 3.820810 47 H 2.674192 8.951256 7.785072 9.073330 8.137828 48 H 2.673170 8.067467 6.698097 8.297831 6.072969 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800757 0.000000 39 H 3.093386 4.631364 2.391057 0.000000 40 H 4.977878 6.202301 5.988739 4.955757 0.000000 41 H 4.459628 6.229437 4.725964 2.502006 4.297544 42 H 6.205830 6.991669 4.582247 5.346695 4.211649 43 H 6.842896 5.655458 6.600199 8.272010 9.364258 44 H 7.148118 8.296825 3.768507 4.600380 6.604090 45 H 7.950584 6.661327 7.481501 9.248917 11.196135 46 H 5.532121 4.945117 4.343771 5.923256 9.467855 47 H 9.688494 8.460749 8.857926 10.691084 13.300752 48 H 7.839230 7.199026 6.447379 8.003417 11.901990 41 42 43 44 45 41 H 0.000000 42 H 6.128421 0.000000 43 H 10.430954 7.511379 0.000000 44 H 5.504401 4.168696 9.340390 0.000000 45 H 11.600745 9.309132 2.267583 10.392435 0.000000 46 H 8.400503 8.019937 4.773714 7.653185 4.295278 47 H 13.147833 11.269399 4.703296 11.666495 2.461430 48 H 10.446699 10.252952 6.322228 9.328119 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7548317388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2823 2482. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000814 -0.000003176 -0.000001940 2 9 0.000000492 -0.000002418 -0.000000170 3 9 -0.000000242 0.000001278 0.000000493 4 8 -0.000000267 0.000001393 0.000000686 5 7 0.000000180 -0.000001123 0.000003217 6 7 0.000000062 -0.000000211 -0.000001589 7 7 -0.000000304 0.000000416 0.000004136 8 7 -0.000000242 -0.000001424 0.000005183 9 7 -0.000000486 0.000002744 -0.000000986 10 6 -0.000000146 0.000000058 0.000000132 11 6 0.000000247 -0.000000486 -0.000001555 12 6 0.000000126 -0.000001450 0.000001462 13 6 0.000000004 0.000000310 0.000000372 14 6 -0.000000011 0.000001098 -0.000002719 15 6 0.000000254 -0.000001070 -0.000001681 16 6 0.000000134 -0.000000849 -0.000000017 17 6 -0.000000364 0.000001908 0.000000651 18 6 0.000000454 -0.000001144 -0.000001577 19 6 0.000000161 -0.000000617 0.000000220 20 6 -0.000000451 0.000002257 0.000000650 21 6 -0.000000005 -0.000002015 0.000003731 22 6 0.000000526 -0.000002735 -0.000001952 23 6 -0.000000292 0.000000975 0.000000459 24 6 0.000000139 -0.000000304 -0.000001511 25 6 -0.000000193 0.000000172 0.000005085 26 6 0.000000332 -0.000001134 -0.000001888 27 6 -0.000000137 0.000001334 -0.000000994 28 6 0.000000205 -0.000000322 -0.000001854 29 6 -0.000000324 0.000002117 -0.000000870 30 6 -0.000000194 0.000001266 -0.000001221 31 6 -0.000000359 0.000002088 -0.000000997 32 1 0.000000398 -0.000001435 -0.000001931 33 1 0.000000184 -0.000001460 0.000001570 34 1 0.000000441 -0.000002567 0.000001036 35 1 -0.000000244 0.000001985 -0.000002409 36 1 -0.000000127 0.000001486 -0.000002735 37 1 0.000000115 0.000000648 -0.000004028 38 1 -0.000000407 0.000001525 0.000001854 39 1 -0.000000631 0.000002916 0.000000753 40 1 0.000000283 -0.000001601 -0.000000054 41 1 -0.000000713 0.000003483 0.000000901 42 1 0.000000411 -0.000003174 0.000003385 43 1 0.000000823 -0.000003743 -0.000001991 44 1 -0.000000581 0.000001056 0.000006182 45 1 0.000000598 -0.000002369 -0.000002317 46 1 -0.000000340 0.000001942 -0.000000705 47 1 0.000000296 -0.000000979 -0.000002046 48 1 -0.000000621 0.000003353 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001693 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 0.000000075 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= -6.87D-11 DEPred=-3.71D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.23813716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79708 0.20292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24156 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 0.00000 -0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 -0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A12 1.92119 0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.321951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551647 2.612934 2 9 0 -3.555104 -0.922848 1.741010 3 9 0 -6.939247 -0.986334 -1.489716 4 8 0 -0.783659 0.305927 -1.222761 5 7 0 -2.202678 2.004549 0.783930 6 7 0 1.568936 -1.037412 0.238781 7 7 0 -1.993804 2.742359 -0.325984 8 7 0 -3.828389 3.466501 0.764727 9 7 0 8.696029 0.782008 -1.730466 10 6 0 -1.506525 -0.179895 -0.117314 11 6 0 -0.867708 -1.538426 0.290336 12 6 0 -1.386808 0.833839 1.046071 13 6 0 -2.976338 -0.397626 -0.489751 14 6 0 -0.783177 -2.491299 -0.904694 15 6 0 0.498407 -1.350261 0.899348 16 6 0 -3.934559 -0.763557 0.453675 17 6 0 -3.420669 -0.238431 -1.802993 18 6 0 2.668661 -0.933045 1.066937 19 6 0 -5.270119 -0.967454 0.153946 20 6 0 -4.752573 -0.434059 -2.157536 21 6 0 -3.305291 2.438779 1.412665 22 6 0 2.415554 -1.174323 2.389861 23 6 0 -5.652253 -0.795290 -1.167887 24 6 0 3.973401 -0.574190 0.479865 25 6 0 -2.992474 3.607963 -0.292922 26 6 0 5.157640 -0.666557 1.223354 27 6 0 4.033544 -0.131513 -0.847819 28 6 0 6.374786 -0.316605 0.660827 29 6 0 5.246279 0.219445 -1.421660 30 6 0 6.420280 0.128602 -0.665930 31 6 0 7.680881 0.490530 -1.255564 32 1 0 -1.519935 -1.970051 1.056746 33 1 0 -0.342316 1.143733 1.130199 34 1 0 -1.717431 0.407322 1.992975 35 1 0 -0.124236 -2.073152 -1.666333 36 1 0 -1.773014 -2.650688 -1.338341 37 1 0 -0.383641 -3.455771 -0.584268 38 1 0 -1.025745 1.241077 -1.342303 39 1 0 -2.695433 0.037696 -2.559344 40 1 0 -5.980278 -1.247196 0.921803 41 1 0 -5.094458 -0.311487 -3.178033 42 1 0 -3.673229 1.985782 2.322815 43 1 0 3.094756 -1.143900 3.228892 44 1 0 -3.114152 4.364744 -1.054462 45 1 0 5.135014 -1.025631 2.246455 46 1 0 3.116535 -0.064344 -1.421117 47 1 0 7.289126 -0.391268 1.238482 48 1 0 5.289870 0.564218 -2.448660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444222 0.000000 3 F 8.739893 4.679107 0.000000 4 O 4.531799 4.239662 6.295433 0.000000 5 N 4.975170 3.363736 6.045654 2.987597 0.000000 6 N 2.561259 5.340937 8.682137 3.078208 4.876042 7 N 5.885867 4.488192 6.301971 2.864413 1.349036 8 N 7.044485 4.504908 5.881129 4.817647 2.186460 9 N 9.345427 12.847099 15.736800 9.505204 11.251604 10 C 3.802649 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115363 6.351140 2.387083 3.818174 12 C 3.569611 2.875830 6.369680 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826882 14 C 3.953382 4.140455 6.364305 2.815251 5.007902 15 C 1.744671 4.161975 7.820407 2.981610 4.308589 16 C 5.224513 1.351514 3.585325 3.725910 3.281904 17 C 6.219248 3.611988 3.610803 2.754418 3.634093 18 C 2.535090 6.260171 9.942395 4.323919 5.695568 19 C 6.535731 2.337101 2.342641 4.862628 4.317277 20 C 7.373150 4.107494 2.352134 4.144112 4.593582 21 C 5.819579 3.386850 5.775885 4.225299 1.341499 22 C 1.715362 6.011074 10.129105 5.047489 5.832008 23 C 7.479774 3.588312 1.340308 4.991884 4.852655 24 C 3.981172 7.641364 11.096622 5.128661 6.699724 25 C 7.008936 4.998168 6.173888 4.080062 2.086701 26 C 4.698798 8.731871 12.401520 6.498326 7.842333 27 C 4.972766 8.057036 11.024740 4.851533 6.790863 28 C 6.074041 10.006850 13.503217 7.428242 8.886833 29 C 6.290235 9.421871 12.245227 6.033837 7.971084 30 C 6.756132 10.315386 13.431257 7.227602 8.942967 31 C 8.189867 11.714284 14.696398 8.466616 10.204730 32 H 2.789599 2.388884 6.068041 3.304289 4.042031 33 H 3.266861 3.868574 7.410846 2.536360 2.078907 34 H 3.216429 2.282517 6.429525 3.350100 2.061162 35 H 4.400104 4.970316 6.903387 2.508309 5.191470 36 H 4.818937 3.955209 5.429821 3.119897 5.134187 37 H 3.892194 4.677691 7.063564 3.836412 5.915738 38 H 5.159641 4.537296 6.320807 0.973346 2.547337 39 H 6.418624 4.489401 4.494741 2.348038 3.910089 40 H 6.953088 2.580265 2.608274 5.832340 4.986293 41 H 8.325534 5.190410 2.590189 4.773603 5.424349 42 H 5.676773 2.968599 5.834016 4.872641 2.128624 43 H 2.451551 6.817866 11.089243 6.079581 6.629734 44 H 7.964948 5.997311 6.592028 4.683324 3.127458 45 H 4.424564 8.705412 12.639158 6.988504 8.072341 46 H 4.904322 7.432823 10.098194 3.922749 6.118544 47 H 6.775132 10.868875 14.499786 8.468392 9.800046 48 H 7.116336 9.899408 12.364267 6.201395 8.286282 6 7 8 9 10 6 N 0.000000 7 N 5.224820 0.000000 8 N 7.049324 2.253827 0.000000 9 N 7.614701 10.958470 13.049657 0.000000 10 C 3.212569 2.969942 4.411944 10.373988 0.000000 11 C 2.488154 4.469123 5.834378 10.046548 1.555593 12 C 3.590225 2.427638 3.601581 10.458271 1.547725 13 C 4.647537 3.294192 4.151046 11.797248 1.531818 14 C 2.992283 5.402934 6.896061 10.062394 2.546721 15 C 1.296247 4.945917 6.476147 8.869245 2.534385 16 C 5.514493 4.082383 4.242808 12.910887 2.561647 17 C 5.450080 3.619753 4.526140 12.159807 2.551252 18 C 1.380626 6.098147 7.852324 6.862655 4.404754 19 C 6.839940 4.972654 4.702296 14.200878 3.854669 20 C 6.787330 4.588575 4.960655 13.510222 3.842387 21 C 6.100819 2.198877 1.322750 12.516223 3.526166 22 C 2.315740 6.492969 7.947650 7.762003 4.759991 23 C 7.360904 5.158296 5.022384 14.445676 4.320819 24 C 2.460518 6.874331 8.790692 5.387769 5.526453 25 C 6.532127 1.322008 1.355503 12.110890 4.072684 26 C 3.739748 8.072441 9.901577 4.831520 6.815081 27 C 2.841767 6.697788 8.795226 4.832428 5.588232 28 C 4.877897 8.964617 10.882439 3.509046 7.920812 29 C 4.226062 7.744959 9.882979 3.508934 6.889205 30 C 5.070860 8.817261 10.873066 2.595999 7.951753 31 C 6.474839 9.976691 12.058245 1.158023 9.281891 32 H 3.328664 4.933893 5.913572 10.941129 2.140853 33 H 3.033958 2.720935 4.204941 9.487145 2.159551 34 H 3.995580 3.302476 3.914500 11.065466 2.200596 35 H 2.751191 5.336756 7.093557 9.271091 2.809734 36 H 4.032196 5.491682 6.787302 11.024429 2.768888 37 H 3.215343 6.409068 7.848817 10.085284 3.494320 38 H 3.797856 2.055210 4.152939 9.740344 1.936727 39 H 5.212504 3.577063 4.908130 11.445805 2.724768 40 H 7.582952 5.776287 5.184036 15.051451 4.715226 41 H 7.523457 5.203289 5.605487 13.909303 4.717900 42 H 6.400249 3.226300 2.155050 13.071981 3.916502 43 H 3.358605 7.323495 8.675127 7.725194 5.770457 44 H 7.265472 2.101903 2.150914 12.360152 4.910852 45 H 4.092408 8.463760 10.134958 5.635982 7.100191 46 H 2.469248 5.932323 8.091771 5.651793 4.804783 47 H 5.842729 9.921691 11.777350 3.488640 8.902041 48 H 4.861369 7.893159 10.094145 3.487858 7.223563 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167439 3.064905 1.393609 3.842065 4.493777 17 C 3.548185 3.661081 1.395485 3.583116 4.888555 18 C 3.670900 4.423702 5.880133 4.269738 2.216339 19 C 4.441377 4.372716 2.449588 4.855458 5.829071 20 C 4.722698 4.816538 2.436770 4.643055 6.144653 21 C 4.797873 2.528004 3.431121 6.003072 5.393370 22 C 3.914127 4.505158 6.161812 4.777070 2.434756 23 C 5.056731 5.074415 2.789001 5.162715 6.512455 24 C 4.939840 5.570904 7.019274 5.312000 3.585225 25 C 5.598226 3.473734 4.010455 6.515846 6.179947 26 C 6.159181 6.716578 8.316769 6.568986 4.720263 27 C 5.224660 5.822279 7.024063 5.364011 4.127363 28 C 7.354171 7.855843 9.421991 7.643074 5.971362 29 C 6.588010 7.103873 8.298232 6.630966 5.513015 30 C 7.537121 8.023647 9.412990 7.668811 6.301246 31 C 8.921034 9.361536 10.721548 8.980795 7.721404 32 H 1.095026 2.807069 2.642968 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189105 2.641991 34 H 2.721570 1.089888 2.897709 4.203727 3.032335 35 H 2.160379 4.171548 3.510871 1.090479 2.737330 36 H 2.170091 4.239870 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722553 38 H 3.227402 2.449600 2.686449 3.765763 3.750076 39 H 3.734355 3.917315 2.133454 3.576367 4.908114 40 H 5.159644 5.044414 3.426063 5.647455 6.479544 41 H 5.603604 5.735982 3.423553 5.339176 6.998873 42 H 4.941857 2.860904 3.751909 6.230045 5.527928 43 H 4.948927 5.362888 7.158450 5.825836 3.494336 44 H 6.457740 4.456821 4.797715 7.243011 7.037702 45 H 6.334196 6.887141 8.583428 6.863155 4.839236 46 H 4.579977 5.212854 6.172651 4.622181 3.727296 47 H 8.291496 8.764117 10.409927 8.611934 6.866480 48 H 7.059673 7.540813 8.549425 6.971507 6.150813 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633802 6.767490 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401558 4.185836 6.868539 4.128843 4.805638 22 C 6.651427 7.246890 1.368359 8.006978 8.521084 23 C 2.362402 2.386089 8.616904 1.386689 1.385395 24 C 7.910270 7.745737 1.475051 9.257621 9.116916 25 C 4.533775 4.154325 7.383659 5.130477 4.786718 26 C 9.125234 9.106561 2.508087 10.486770 10.473624 27 C 8.098396 7.515921 2.484280 9.394705 8.888349 28 C 10.321108 10.100864 3.778926 11.674089 11.479333 29 C 9.421834 8.687407 3.763702 10.699808 10.047170 30 C 10.453331 9.913218 4.266680 11.770258 11.286014 31 C 11.807314 11.138917 5.704640 13.108808 12.500368 32 H 2.765814 3.845699 4.315069 3.985491 4.810492 33 H 4.123063 4.471046 3.658277 5.449168 5.722674 34 H 2.942118 4.210391 4.678882 4.230087 5.210255 35 H 4.552805 3.775095 4.070735 5.569210 4.934512 36 H 3.383025 2.957981 5.335179 4.158118 3.802933 37 H 4.575408 4.589129 4.290358 5.533024 5.540170 38 H 3.962991 2.852515 4.917304 5.013092 4.166526 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153606 3.872172 8.655859 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334793 4.693954 7.093402 3.996956 5.205205 43 H 7.566885 8.281938 2.213609 8.913897 9.544530 44 H 5.408052 4.673700 8.124520 5.877141 5.189384 45 H 9.248778 9.498285 2.735458 10.613613 10.840179 46 H 7.329507 6.550661 2.673134 8.580932 7.912134 47 H 11.257248 11.134345 4.655282 12.619147 12.511486 48 H 9.760974 8.771238 4.633784 10.983303 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836482 0.000000 23 C 4.756751 8.825574 0.000000 24 C 7.932683 2.536756 9.768173 0.000000 25 C 2.091380 7.701581 5.218106 8.161558 0.000000 26 C 9.016660 3.022847 11.071965 1.401331 9.327110 27 C 8.097819 3.766685 9.713789 1.400830 7.978503 28 C 10.092636 4.404629 12.174687 2.421930 10.200855 29 C 9.278372 4.948058 10.948611 2.421956 8.979597 30 C 10.210005 5.203201 12.118234 2.791770 10.042162 31 C 11.472188 6.616987 13.395278 4.229746 11.160895 32 H 4.769901 4.230657 4.837883 5.697189 5.924881 33 H 3.245944 3.816540 6.102167 4.690374 3.888578 34 H 2.642892 4.443049 5.188463 5.969794 4.134629 35 H 6.321144 4.869409 5.695643 4.862478 6.510616 36 H 5.984863 5.798556 4.303493 6.374873 6.461478 37 H 6.875282 4.678242 5.931024 5.331014 7.535730 38 H 3.771030 5.621899 5.057845 5.622006 3.251365 39 H 4.681237 7.217050 3.372359 7.354220 4.239305 40 H 4.580710 8.523527 2.163012 9.986189 5.828816 41 H 5.642658 9.388622 2.141469 9.781376 5.301348 42 H 1.081183 6.860323 4.882202 8.271691 3.152297 43 H 7.556114 1.079913 9.796088 2.941723 8.487504 44 H 3.135697 8.551157 5.751589 8.773862 1.080495 45 H 9.161664 2.727294 11.317063 2.161939 9.694054 46 H 7.452234 4.030755 8.802843 2.146602 7.216554 47 H 10.967278 5.068585 13.169402 3.406316 11.137789 48 H 9.607320 5.890289 11.100392 3.406659 9.083436 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791359 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805649 6.152130 8.075720 7.531137 8.391600 33 H 5.790971 4.968596 6.890018 6.212783 7.070309 34 H 7.000867 6.436937 8.233023 7.758110 8.565617 35 H 6.182800 4.661230 7.123091 5.844510 6.977049 36 H 7.650688 6.348462 8.708115 7.583869 8.677940 37 H 6.461657 5.534589 7.555194 6.775281 7.690757 38 H 6.961028 5.265445 7.823475 6.355180 7.558992 39 H 8.745029 6.945291 9.631402 8.024845 9.310719 40 H 11.157119 10.230001 12.392809 11.561939 12.577263 41 H 11.162608 9.422457 12.094645 10.502265 11.793792 42 H 9.285902 8.598267 10.441542 9.833547 10.689276 43 H 2.916424 4.304163 4.247113 5.302394 5.277121 44 H 9.946104 8.446809 10.719011 9.338905 10.440366 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395845 3.329840 0.000000 34 H 9.944254 2.562701 1.782589 0.000000 35 H 8.225634 3.061660 4.268079 4.699102 0.000000 36 H 9.962441 2.502749 4.747443 4.522409 1.777525 37 H 9.003357 2.488263 4.908823 4.831632 1.774765 38 H 8.739346 4.038688 2.567064 3.506802 3.449903 39 H 10.467702 4.299877 4.513668 4.670837 3.444445 40 H 13.942305 4.520552 6.127527 4.696457 6.455531 41 H 12.944049 5.784583 6.577339 6.217743 5.485600 42 H 11.998182 4.678485 3.636807 2.534852 6.706981 43 H 6.619233 5.166828 4.631548 5.204893 5.932002 44 H 11.470951 6.865010 4.778152 5.186415 7.124640 45 H 4.587409 6.826103 5.996108 7.005255 6.638292 46 H 4.600929 5.591813 4.464562 5.936810 3.820738 47 H 2.674192 8.951265 7.785041 9.073316 8.137852 48 H 2.673171 8.067455 6.698178 8.297891 6.072915 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800760 0.000000 39 H 3.093398 4.631373 2.391061 0.000000 40 H 4.977862 6.202290 5.988746 4.955757 0.000000 41 H 4.459633 6.229441 4.725970 2.502005 4.297544 42 H 6.205782 6.991639 4.582232 5.346644 4.211586 43 H 6.842894 5.655456 6.600186 8.272008 9.364270 44 H 7.148114 8.296821 3.768500 4.600364 6.604103 45 H 7.950624 6.661391 7.481450 9.248906 11.196138 46 H 5.532063 4.945030 4.343825 5.923254 9.467862 47 H 9.688518 8.460789 8.857882 10.691067 13.300751 48 H 7.839181 7.198958 6.447414 8.003408 11.901995 41 42 43 44 45 41 H 0.000000 42 H 6.128349 0.000000 43 H 10.430955 7.511424 0.000000 44 H 5.504390 4.168697 9.340386 0.000000 45 H 11.600740 9.309113 2.267559 10.392350 0.000000 46 H 8.400490 8.020033 4.773730 7.653282 4.295279 47 H 13.147819 11.269400 4.703289 11.666424 2.461428 48 H 10.446680 10.253046 6.322245 9.328203 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894072 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553824571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000712 -0.000003466 -0.000002009 2 9 0.000000374 -0.000002421 -0.000000194 3 9 -0.000000295 0.000001275 0.000000497 4 8 -0.000000414 0.000001465 0.000000669 5 7 -0.000000089 -0.000001287 0.000002924 6 7 0.000000160 -0.000000476 -0.000001506 7 7 -0.000000534 -0.000000326 0.000003527 8 7 -0.000000518 -0.000001669 0.000004736 9 7 -0.000000465 0.000002731 -0.000000948 10 6 0.000000081 -0.000000014 0.000000364 11 6 0.000000114 -0.000000423 -0.000001562 12 6 0.000000212 -0.000001288 0.000001428 13 6 -0.000000185 0.000000427 0.000000208 14 6 -0.000000019 0.000000950 -0.000002797 15 6 0.000000379 -0.000000796 -0.000001663 16 6 0.000000252 -0.000000881 0.000000166 17 6 -0.000000406 0.000001941 0.000000642 18 6 0.000000205 -0.000001269 -0.000001711 19 6 0.000000062 -0.000000601 0.000000088 20 6 -0.000000444 0.000002254 0.000000673 21 6 0.000000628 -0.000001672 0.000004171 22 6 0.000000656 -0.000002474 -0.000001746 23 6 -0.000000175 0.000000983 0.000000473 24 6 0.000000213 -0.000000327 -0.000001519 25 6 0.000000030 0.000000789 0.000005910 26 6 0.000000407 -0.000001159 -0.000001911 27 6 -0.000000253 0.000001400 -0.000001048 28 6 0.000000120 -0.000000385 -0.000001730 29 6 -0.000000341 0.000002105 -0.000000763 30 6 -0.000000103 0.000001277 -0.000001250 31 6 -0.000000341 0.000002145 -0.000001096 32 1 0.000000448 -0.000001437 -0.000001976 33 1 0.000000131 -0.000001384 0.000001615 34 1 0.000000415 -0.000002619 0.000000963 35 1 -0.000000227 0.000002027 -0.000002388 36 1 -0.000000096 0.000001479 -0.000002704 37 1 0.000000131 0.000000676 -0.000004040 38 1 -0.000000421 0.000001544 0.000001888 39 1 -0.000000550 0.000002900 0.000000794 40 1 0.000000324 -0.000001604 -0.000000006 41 1 -0.000000728 0.000003476 0.000000909 42 1 0.000000337 -0.000003135 0.000003371 43 1 0.000000852 -0.000003670 -0.000002040 44 1 -0.000000602 0.000000985 0.000006139 45 1 0.000000583 -0.000002404 -0.000002357 46 1 -0.000000329 0.000001957 -0.000000673 47 1 0.000000326 -0.000000994 -0.000002076 48 1 -0.000000620 0.000003395 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006139 RMS 0.000001699 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 0.000000071 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= 6.32D-11 DEPred=-4.32D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.12584455D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38730 0.61270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24156 0.00000 0.00000 -0.00000 0.00000 3.24156 R3 2.55399 -0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 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0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.190909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757146 -1.551633 2.612946 2 9 0 -3.555115 -0.922830 1.741012 3 9 0 -6.939239 -0.986341 -1.489733 4 8 0 -0.783654 0.305921 -1.222754 5 7 0 -2.202681 2.004551 0.783924 6 7 0 1.568937 -1.037418 0.238787 7 7 0 -1.993809 2.742353 -0.325994 8 7 0 -3.828394 3.466502 0.764714 9 7 0 8.696022 0.782015 -1.730475 10 6 0 -1.506524 -0.179897 -0.117307 11 6 0 -0.867709 -1.538425 0.290351 12 6 0 -1.386810 0.833843 1.046072 13 6 0 -2.976335 -0.397629 -0.489750 14 6 0 -0.783180 -2.491307 -0.904673 15 6 0 0.498408 -1.350259 0.899359 16 6 0 -3.934562 -0.763550 0.453674 17 6 0 -3.420658 -0.238446 -1.802997 18 6 0 2.668663 -0.933044 1.066940 19 6 0 -5.270121 -0.967447 0.153938 20 6 0 -4.752560 -0.434075 -2.157545 21 6 0 -3.305293 2.438786 1.412659 22 6 0 2.415558 -1.174307 2.389868 23 6 0 -5.652247 -0.795296 -1.167898 24 6 0 3.973401 -0.574191 0.479865 25 6 0 -2.992477 3.607961 -0.292934 26 6 0 5.157649 -0.666616 1.223332 27 6 0 4.033532 -0.131455 -0.847800 28 6 0 6.374794 -0.316661 0.660803 29 6 0 5.246266 0.219504 -1.421643 30 6 0 6.420276 0.128605 -0.665934 31 6 0 7.680876 0.490536 -1.255570 32 1 0 -1.519934 -1.970045 1.056764 33 1 0 -0.342319 1.143739 1.130201 34 1 0 -1.717434 0.407331 1.992979 35 1 0 -0.124242 -2.073165 -1.666317 36 1 0 -1.773018 -2.650701 -1.338316 37 1 0 -0.383642 -3.455776 -0.584242 38 1 0 -1.025743 1.241069 -1.342304 39 1 0 -2.695417 0.037673 -2.559345 40 1 0 -5.980284 -1.247181 0.921794 41 1 0 -5.094439 -0.311513 -3.178046 42 1 0 -3.673229 1.985795 2.322812 43 1 0 3.094760 -1.143870 3.228896 44 1 0 -3.114156 4.364737 -1.054480 45 1 0 5.135030 -1.025739 2.246416 46 1 0 3.116516 -0.064243 -1.421082 47 1 0 7.289141 -0.391368 1.238441 48 1 0 5.289849 0.564324 -2.448629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444239 0.000000 3 F 8.739902 4.679107 0.000000 4 O 4.531794 4.239662 6.295431 0.000000 5 N 4.975173 3.363727 6.045654 2.987598 0.000000 6 N 2.561260 5.340947 8.682134 3.078204 4.876049 7 N 5.885868 4.488180 6.301962 2.864412 1.349036 8 N 7.044488 4.504895 5.881131 4.817649 2.186460 9 N 9.345425 12.847104 15.736786 9.505193 11.251602 10 C 3.802650 2.863918 5.661122 1.407328 2.463466 11 C 2.834568 3.115370 6.351140 2.387083 3.818174 12 C 3.569613 2.875828 6.369682 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416635 2.826881 14 C 3.953382 4.140458 6.364298 2.815255 5.007902 15 C 1.744671 4.161986 7.820409 2.981606 4.308591 16 C 5.224524 1.351514 3.585325 3.725909 3.281899 17 C 6.219249 3.611988 3.610803 2.754416 3.634097 18 C 2.535090 6.260183 9.942394 4.323912 5.695573 19 C 6.535743 2.337101 2.342641 4.862626 4.317273 20 C 7.373153 4.107494 2.352134 4.144110 4.593586 21 C 5.819583 3.386841 5.775893 4.225302 1.341499 22 C 1.715362 6.011089 10.129110 5.047481 5.832009 23 C 7.479782 3.588312 1.340308 4.991882 4.852655 24 C 3.981171 7.641375 11.096617 5.128653 6.699728 25 C 7.008938 4.998156 6.173886 4.080065 2.086701 26 C 4.698799 8.731890 12.401519 6.498326 7.842364 27 C 4.972763 8.057034 11.024728 4.851512 6.790833 28 C 6.074041 10.006867 13.503212 7.428241 8.886859 29 C 6.290233 9.421870 12.245213 6.033818 7.971056 30 C 6.756130 10.315393 13.431247 7.227592 8.942967 31 C 8.189865 11.714290 14.696386 8.466606 10.204728 32 H 2.789600 2.388894 6.068046 3.304290 4.042029 33 H 3.266862 3.868573 7.410847 2.536358 2.078907 34 H 3.216434 2.282517 6.429529 3.350099 2.061162 35 H 4.400106 4.970317 6.903373 2.508310 5.191470 36 H 4.818936 3.955208 5.429813 3.119905 5.134188 37 H 3.892193 4.677699 7.063560 3.836414 5.915738 38 H 5.159639 4.537292 6.320801 0.973346 2.547338 39 H 6.418620 4.489401 4.494741 2.348036 3.910096 40 H 6.953104 2.580265 2.608274 5.832339 4.986287 41 H 8.325535 5.190410 2.590189 4.773601 5.424355 42 H 5.676777 2.968592 5.834031 4.872644 2.128624 43 H 2.451552 6.817881 11.089248 6.079571 6.629731 44 H 7.964950 5.997299 6.592021 4.683326 3.127458 45 H 4.424565 8.705438 12.639159 6.988510 8.072394 46 H 4.904318 7.432811 10.098178 3.922714 6.118483 47 H 6.775134 10.868897 14.499784 8.468395 9.800087 48 H 7.116333 9.899399 12.364248 6.201369 8.286233 6 7 8 9 10 6 N 0.000000 7 N 5.224826 0.000000 8 N 7.049331 2.253827 0.000000 9 N 7.614701 10.958467 13.049653 0.000000 10 C 3.212569 2.969940 4.411946 10.373983 0.000000 11 C 2.488154 4.469122 5.834379 10.046548 1.555593 12 C 3.590232 2.427638 3.601581 10.458270 1.547725 13 C 4.647536 3.294186 4.151047 11.797240 1.531818 14 C 2.992281 5.402933 6.896062 10.062398 2.546721 15 C 1.296247 4.945918 6.476150 8.869244 2.534385 16 C 5.514496 4.082372 4.242801 12.910884 2.561648 17 C 5.450072 3.619751 4.526149 12.159792 2.551252 18 C 1.380626 6.098152 7.852330 6.862654 4.404754 19 C 6.839942 4.972643 4.702290 14.200873 3.854669 20 C 6.787323 4.588571 4.960664 13.510205 3.842386 21 C 6.100826 2.198877 1.322750 12.516219 3.526169 22 C 2.315741 6.492969 7.947651 7.762001 4.759990 23 C 7.360902 5.158287 5.022385 14.445665 4.320819 24 C 2.460518 6.874335 8.790696 5.387768 5.526451 25 C 6.532133 1.322008 1.355503 12.110884 4.072685 26 C 3.739744 8.072474 9.901614 4.831521 6.815087 27 C 2.841773 6.697754 8.795191 4.832427 5.588219 28 C 4.877894 8.964645 10.882470 3.509046 7.920816 29 C 4.226066 7.744927 9.882945 3.508934 6.889193 30 C 5.070860 8.817260 10.873065 2.595999 7.951749 31 C 6.474839 9.976689 12.058242 1.158023 9.281887 32 H 3.328664 4.933890 5.913571 10.941129 2.140854 33 H 3.033967 2.720936 4.204941 9.487145 2.159551 34 H 3.995588 3.302476 3.914500 11.065468 2.200597 35 H 2.751190 5.336755 7.093557 9.271096 2.809733 36 H 4.032195 5.491682 6.787302 11.024433 2.768890 37 H 3.215338 6.409067 7.848817 10.085287 3.494321 38 H 3.797856 2.055210 4.152942 9.740335 1.936727 39 H 5.212492 3.577067 4.908144 11.445784 2.724767 40 H 7.582957 5.776274 5.184025 15.051450 4.715227 41 H 7.523447 5.203288 5.605500 13.909281 4.717900 42 H 6.400256 3.226300 2.155050 13.071978 3.916506 43 H 3.358605 7.323491 8.675124 7.725188 5.770454 44 H 7.265478 2.101903 2.150914 12.360144 4.910852 45 H 4.092400 8.463815 10.135020 5.635983 7.100203 46 H 2.469258 5.932253 8.091702 5.651793 4.804759 47 H 5.842724 9.921736 11.777400 3.488640 8.902050 48 H 4.861375 7.893102 10.094085 3.487857 7.223545 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060323 0.000000 15 C 1.507505 2.888922 3.861472 2.489776 0.000000 16 C 3.167443 3.064904 1.393609 3.842064 4.493782 17 C 3.548182 3.661083 1.395485 3.583107 4.888551 18 C 3.670899 4.423707 5.880132 4.269737 2.216339 19 C 4.441380 4.372717 2.449588 4.855455 5.829076 20 C 4.722696 4.816540 2.436770 4.643046 6.144650 21 C 4.797875 2.528004 3.431126 6.003074 5.393373 22 C 3.914127 4.505159 6.161813 4.777071 2.434757 23 C 5.056732 5.074417 2.789001 5.162708 6.512456 24 C 4.939839 5.570908 7.019271 5.312000 3.585225 25 C 5.598228 3.473735 4.010455 6.515849 6.179950 26 C 6.159176 6.716603 8.316772 6.568969 4.720260 27 C 5.224664 5.822257 7.024050 5.364033 4.127366 28 C 7.354168 7.855863 9.421992 7.643061 5.971360 29 C 6.588014 7.103853 8.298219 6.630985 5.513017 30 C 7.537121 8.023648 9.412983 7.668814 6.301246 31 C 8.921034 9.361536 10.721541 8.980799 7.721404 32 H 1.095026 2.807066 2.642972 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189108 2.641994 34 H 2.721570 1.089888 2.897712 4.203726 3.032340 35 H 2.160379 4.171550 3.510863 1.090479 2.737331 36 H 2.170091 4.239871 2.691536 1.092352 3.443503 37 H 2.162283 4.697351 4.010393 1.092020 2.722551 38 H 3.227403 2.449601 2.686445 3.765765 3.750076 39 H 3.734350 3.917317 2.133454 3.576357 4.908106 40 H 5.159649 5.044414 3.426063 5.647453 6.479551 41 H 5.603600 5.735985 3.423553 5.339165 6.998868 42 H 4.941859 2.860904 3.751917 6.230047 5.527932 43 H 4.948928 5.362886 7.158450 5.825839 3.494337 44 H 6.457741 4.456821 4.797713 7.243013 7.037704 45 H 6.334186 6.887182 8.583436 6.863123 4.839230 46 H 4.579985 5.212808 6.172630 4.622223 3.727301 47 H 8.291490 8.764148 10.409932 8.611913 6.866477 48 H 7.059680 7.540780 8.549406 6.971539 6.150817 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633807 6.767483 0.000000 19 C 1.383884 2.789543 7.991185 0.000000 20 C 2.756110 1.392099 8.106838 2.428026 0.000000 21 C 3.401557 4.185848 6.868544 4.128844 4.805651 22 C 6.651435 7.246886 1.368359 8.006986 8.521081 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745727 1.475051 9.257623 9.116906 25 C 4.533769 4.154332 7.383663 5.130470 4.786724 26 C 9.125244 9.106555 2.508086 10.486777 10.473618 27 C 8.098389 7.515903 2.484279 9.394697 8.888331 28 C 10.321115 10.100856 3.778926 11.674094 11.479324 29 C 9.421826 8.687388 3.763702 10.699799 10.047151 30 C 10.453331 9.913204 4.266680 11.770255 11.285999 31 C 11.807312 11.138902 5.704639 13.108804 12.500352 32 H 2.765822 3.845701 4.315069 3.985498 4.810494 33 H 4.123063 4.471046 3.658283 5.449168 5.722675 34 H 2.942121 4.210395 4.678889 4.230091 5.210259 35 H 4.552800 3.775080 4.070736 5.569202 4.934496 36 H 3.383021 2.957975 5.335178 4.158112 3.802925 37 H 4.575410 4.589122 4.290355 5.533025 5.540163 38 H 3.962986 2.852511 4.917302 5.013086 4.166521 39 H 3.354955 1.083641 6.547182 3.873148 2.148448 40 H 2.153606 3.872172 8.655867 1.082675 3.413324 41 H 3.839146 2.167405 8.869721 3.400475 1.083201 42 H 3.334797 4.693968 7.093407 3.996963 5.205222 43 H 7.566893 8.281933 2.213608 8.913907 9.544528 44 H 5.408043 4.673705 8.124524 5.877130 5.189386 45 H 9.248793 9.498282 2.735457 10.613625 10.840175 46 H 7.329491 6.550637 2.673134 8.580918 7.912112 47 H 11.257259 11.134340 4.655281 12.619155 12.511479 48 H 9.760961 8.771215 4.633783 10.983289 10.096114 21 22 23 24 25 21 C 0.000000 22 C 6.836483 0.000000 23 C 4.756759 8.825577 0.000000 24 C 7.932687 2.536755 9.768168 0.000000 25 C 2.091380 7.701581 5.218104 8.161560 0.000000 26 C 9.016693 3.022850 11.071964 1.401331 9.327144 27 C 8.097788 3.766680 9.713777 1.400830 7.978466 28 C 10.092663 4.404630 12.174684 2.421930 10.200883 29 C 9.278342 4.948053 10.948597 2.421956 8.979560 30 C 10.210003 5.203198 12.118225 2.791769 10.042159 31 C 11.472185 6.616985 13.395268 4.229745 11.160890 32 H 4.769901 4.230658 4.837888 5.697189 5.924881 33 H 3.245943 3.816540 6.102168 4.690379 3.888578 34 H 2.642891 4.443053 5.188468 5.969800 4.134629 35 H 6.321145 4.869411 5.695630 4.862479 6.510617 36 H 5.984865 5.798556 4.303485 6.374873 6.461482 37 H 6.875283 4.678242 5.931021 5.331011 7.535732 38 H 3.771033 5.621895 5.057839 5.622003 3.251368 39 H 4.681251 7.217040 3.372359 7.354204 4.239319 40 H 4.580708 8.523539 2.163012 9.986194 5.828805 41 H 5.642674 9.388617 2.141469 9.781362 5.301358 42 H 1.081183 6.860326 4.882216 8.271695 3.152297 43 H 7.556111 1.079913 9.796093 2.941720 8.487499 44 H 3.135697 8.551156 5.751584 8.773864 1.080495 45 H 9.161721 2.727303 11.317066 2.161939 9.694114 46 H 7.452173 4.030747 8.802826 2.146602 7.216481 47 H 10.967322 5.068589 13.169402 3.406316 11.137837 48 H 9.607269 5.890283 11.100374 3.406659 9.083373 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805645 6.152135 8.075716 7.531142 8.391601 33 H 5.791002 4.968569 6.890043 6.212761 7.070310 34 H 7.000892 6.436920 8.233044 7.758095 8.565619 35 H 6.182785 4.661254 7.123079 5.844532 6.977053 36 H 7.650672 6.348482 8.708102 7.583888 8.677943 37 H 6.461629 5.534618 7.555172 6.775307 7.690758 38 H 6.961041 5.265418 7.823484 6.355154 7.558985 39 H 8.745017 6.945268 9.631388 8.024821 9.310700 40 H 11.157130 10.229997 12.392818 11.561933 12.577264 41 H 11.162596 9.422437 12.094630 10.502243 11.793773 42 H 9.285933 8.598239 10.441568 9.833520 10.689275 43 H 2.916431 4.304153 4.247116 5.302385 5.277116 44 H 9.946140 8.446769 10.719041 9.338866 10.440362 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395846 3.329838 0.000000 34 H 9.944256 2.562698 1.782589 0.000000 35 H 8.225639 3.061660 4.268084 4.699103 0.000000 36 H 9.962445 2.502748 4.747446 4.522407 1.777525 37 H 9.003360 2.488264 4.908824 4.831632 1.774765 38 H 8.739338 4.038688 2.567065 3.506803 3.449904 39 H 10.467682 4.299876 4.513669 4.670841 3.444426 40 H 13.942305 4.520561 6.127527 4.696460 6.455525 41 H 12.944028 5.784585 6.577340 6.217748 5.485581 42 H 11.998180 4.678485 3.636804 2.534851 6.706983 43 H 6.619228 5.166830 4.631543 5.204895 5.932005 44 H 11.470945 6.865010 4.778152 5.186415 7.124641 45 H 4.587409 6.826093 5.996159 7.005298 6.638262 46 H 4.600929 5.591822 4.464505 5.936773 3.820788 47 H 2.674192 8.951259 7.785079 9.073348 8.137832 48 H 2.673171 8.067462 6.698138 8.297864 6.072951 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962866 4.800761 0.000000 39 H 3.093394 4.631363 2.391059 0.000000 40 H 4.977856 6.202293 5.988740 4.955757 0.000000 41 H 4.459624 6.229432 4.725965 2.502005 4.297544 42 H 6.205784 6.991641 4.582235 5.346659 4.211590 43 H 6.842896 5.655459 6.600179 8.271997 9.364285 44 H 7.148118 8.296822 3.768502 4.600375 6.604088 45 H 7.950593 6.661340 7.481474 9.248897 11.196155 46 H 5.532102 4.945089 4.343773 5.923226 9.467851 47 H 9.688497 8.460754 8.857900 10.691055 13.300764 48 H 7.839213 7.199002 6.447375 8.003380 11.901983 41 42 43 44 45 41 H 0.000000 42 H 6.128369 0.000000 43 H 10.430950 7.511423 0.000000 44 H 5.504396 4.168697 9.340380 0.000000 45 H 11.600730 9.309168 2.267581 10.392412 0.000000 46 H 8.400467 8.019978 4.773717 7.653205 4.295278 47 H 13.147806 11.269442 4.703297 11.666474 2.461429 48 H 10.446654 10.253000 6.322233 9.328134 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617515 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554479065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3482 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2501 997. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000500 -0.000003008 -0.000001987 2 9 0.000000452 -0.000002413 -0.000000298 3 9 -0.000000291 0.000001276 0.000000521 4 8 -0.000000289 0.000001374 0.000000588 5 7 -0.000000271 -0.000001200 0.000002990 6 7 0.000000090 -0.000000140 -0.000001357 7 7 0.000000144 0.000000478 0.000003627 8 7 0.000000356 -0.000001072 0.000005457 9 7 -0.000000433 0.000002755 -0.000000936 10 6 0.000000292 -0.000000041 0.000000321 11 6 0.000000174 -0.000000422 -0.000001558 12 6 0.000000323 -0.000001449 0.000001424 13 6 -0.000000145 0.000000421 0.000000316 14 6 -0.000000035 0.000000940 -0.000002810 15 6 0.000000534 -0.000001118 -0.000001725 16 6 0.000000119 -0.000000985 0.000000528 17 6 -0.000000592 0.000001972 0.000000315 18 6 0.000000100 -0.000001011 -0.000001881 19 6 -0.000000039 -0.000000588 -0.000000086 20 6 -0.000000576 0.000002231 0.000000757 21 6 -0.000000086 -0.000001949 0.000003899 22 6 0.000000807 -0.000002936 -0.000001751 23 6 -0.000000007 0.000000997 0.000000441 24 6 0.000000203 -0.000000314 -0.000001470 25 6 -0.000000793 -0.000000306 0.000005273 26 6 0.000000373 -0.000001106 -0.000001880 27 6 -0.000000258 0.000001310 -0.000001063 28 6 0.000000094 -0.000000312 -0.000001775 29 6 -0.000000184 0.000002077 -0.000000721 30 6 -0.000000029 0.000001338 -0.000001336 31 6 -0.000000521 0.000002048 -0.000001063 32 1 0.000000315 -0.000001437 -0.000001940 33 1 0.000000185 -0.000001381 0.000001617 34 1 0.000000363 -0.000002656 0.000001004 35 1 -0.000000229 0.000002034 -0.000002384 36 1 -0.000000122 0.000001471 -0.000002722 37 1 0.000000123 0.000000703 -0.000004038 38 1 -0.000000417 0.000001610 0.000001906 39 1 -0.000000532 0.000002905 0.000000820 40 1 0.000000362 -0.000001610 0.000000011 41 1 -0.000000689 0.000003485 0.000000956 42 1 0.000000337 -0.000003147 0.000003355 43 1 0.000000893 -0.000003749 -0.000002016 44 1 -0.000000535 0.000000995 0.000006190 45 1 0.000000577 -0.000002364 -0.000002353 46 1 -0.000000328 0.000001922 -0.000000690 47 1 0.000000326 -0.000000966 -0.000002043 48 1 -0.000000638 0.000003342 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001696 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 0.000000072 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.50D-11 DEPred=-4.19D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.28723192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60790 0.39210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24156 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 -0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 -0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93965 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 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1.92512 A55 2.13961 0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 0.00000 -0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 0.00000 2.25215 A60 2.06667 -0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 -0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 -0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A71 2.07702 0.00000 -0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 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0.00000 -0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 -0.00000 -0.00000 0.02122 D103 0.00809 0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12045 -0.00000 -0.00000 -0.00000 -0.00000 -3.12045 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12428 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13405 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.260856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551635 2.612938 2 9 0 -3.555109 -0.922840 1.741010 3 9 0 -6.939245 -0.986345 -1.489723 4 8 0 -0.783659 0.305924 -1.222762 5 7 0 -2.202683 2.004550 0.783923 6 7 0 1.568937 -1.037413 0.238782 7 7 0 -1.993819 2.742350 -0.325998 8 7 0 -3.828382 3.466514 0.764737 9 7 0 8.696030 0.782006 -1.730466 10 6 0 -1.506525 -0.179896 -0.117314 11 6 0 -0.867708 -1.538425 0.290340 12 6 0 -1.386810 0.833841 1.046067 13 6 0 -2.976338 -0.397629 -0.489753 14 6 0 -0.783176 -2.491302 -0.904687 15 6 0 0.498407 -1.350258 0.899351 16 6 0 -3.934560 -0.763556 0.453674 17 6 0 -3.420666 -0.238442 -1.802997 18 6 0 2.668661 -0.933042 1.066938 19 6 0 -5.270120 -0.967455 0.153942 20 6 0 -4.752570 -0.434073 -2.157541 21 6 0 -3.305281 2.438794 1.412674 22 6 0 2.415554 -1.174311 2.389864 23 6 0 -5.652251 -0.795299 -1.167892 24 6 0 3.973402 -0.574190 0.479866 25 6 0 -2.992481 3.607964 -0.292925 26 6 0 5.157645 -0.666588 1.223344 27 6 0 4.033540 -0.131482 -0.847809 28 6 0 6.374790 -0.316636 0.660817 29 6 0 5.246275 0.219475 -1.421649 30 6 0 6.420280 0.128602 -0.665929 31 6 0 7.680881 0.490529 -1.255563 32 1 0 -1.519934 -1.970048 1.056751 33 1 0 -0.342319 1.143738 1.130195 34 1 0 -1.717433 0.407326 1.992972 35 1 0 -0.124238 -2.073156 -1.666329 36 1 0 -1.773013 -2.650695 -1.338332 37 1 0 -0.383638 -3.455772 -0.584259 38 1 0 -1.025750 1.241073 -1.342309 39 1 0 -2.695428 0.037681 -2.559347 40 1 0 -5.980280 -1.247193 0.921800 41 1 0 -5.094453 -0.311507 -3.178040 42 1 0 -3.673210 1.985805 2.322832 43 1 0 3.094756 -1.143880 3.228894 44 1 0 -3.114164 4.364741 -1.054469 45 1 0 5.135020 -1.025688 2.246436 46 1 0 3.116528 -0.064290 -1.421100 47 1 0 7.289134 -0.391324 1.238464 48 1 0 5.289864 0.564272 -2.448642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531797 4.239663 6.295432 0.000000 5 N 4.975169 3.363731 6.045654 2.987598 0.000000 6 N 2.561259 5.340942 8.682136 3.078210 4.876047 7 N 5.885868 4.488181 6.301957 2.864410 1.349036 8 N 7.044480 4.504911 5.881157 4.817657 2.186460 9 N 9.345426 12.847103 15.736799 9.505205 11.251609 10 C 3.802648 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115367 6.351139 2.387083 3.818173 12 C 3.569609 2.875829 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953383 4.140459 6.364302 2.815252 5.007902 15 C 1.744671 4.161979 7.820408 2.981609 4.308589 16 C 5.224515 1.351514 3.585325 3.725910 3.281901 17 C 6.219247 3.611989 3.610803 2.754417 3.634095 18 C 2.535090 6.260175 9.942395 4.323919 5.695571 19 C 6.535734 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107495 2.352134 4.144111 4.593584 21 C 5.819574 3.386857 5.775913 4.225308 1.341499 22 C 1.715362 6.011079 10.129106 5.047487 5.832008 23 C 7.479775 3.588312 1.340308 4.991883 4.852655 24 C 3.981172 7.641369 11.096621 5.128661 6.699729 25 C 7.008935 4.998163 6.173892 4.080068 2.086701 26 C 4.698798 8.731880 12.401521 6.498331 7.842352 27 C 4.972765 8.057036 11.024738 4.851528 6.790851 28 C 6.074041 10.006858 13.503217 7.428247 8.886850 29 C 6.290234 9.421872 12.245225 6.033833 7.971074 30 C 6.756131 10.315390 13.431256 7.227603 8.942972 31 C 8.189866 11.714288 14.696397 8.466617 10.204734 32 H 2.789599 2.388889 6.068041 3.304290 4.042030 33 H 3.266860 3.868573 7.410847 2.536359 2.078907 34 H 3.216428 2.282516 6.429526 3.350099 2.061162 35 H 4.400106 4.970318 6.903381 2.508308 5.191469 36 H 4.818937 3.955211 5.429818 3.119900 5.134188 37 H 3.892195 4.677697 7.063563 3.836413 5.915738 38 H 5.159641 4.537294 6.320802 0.973346 2.547338 39 H 6.418621 4.489401 4.494741 2.348037 3.910093 40 H 6.953092 2.580265 2.608275 5.832340 4.986289 41 H 8.325533 5.190411 2.590189 4.773602 5.424353 42 H 5.676765 2.968616 5.834058 4.872652 2.128624 43 H 2.451552 6.817870 11.089244 6.079578 6.629732 44 H 7.964948 5.997304 6.592026 4.683329 3.127457 45 H 4.424564 8.705423 12.639158 6.988512 8.072371 46 H 4.904321 7.432819 10.098191 3.922736 6.118515 47 H 6.775133 10.868885 14.499787 8.468398 9.800071 48 H 7.116335 9.899406 12.364264 6.201387 8.286261 6 7 8 9 10 6 N 0.000000 7 N 5.224827 0.000000 8 N 7.049329 2.253827 0.000000 9 N 7.614702 10.958483 13.049656 0.000000 10 C 3.212570 2.969937 4.411954 10.373989 0.000000 11 C 2.488154 4.469120 5.834386 10.046549 1.555593 12 C 3.590229 2.427639 3.601581 10.458274 1.547724 13 C 4.647538 3.294181 4.151063 11.797249 1.531818 14 C 2.992281 5.402930 6.896073 10.062395 2.546721 15 C 1.296247 4.945918 6.476150 8.869245 2.534385 16 C 5.514495 4.082370 4.242821 12.910888 2.561648 17 C 5.450078 3.619743 4.526167 12.159806 2.551252 18 C 1.380626 6.098155 7.852324 6.862655 4.404755 19 C 6.839941 4.972640 4.702314 14.200879 3.854669 20 C 6.787329 4.588564 4.960686 13.510221 3.842387 21 C 6.100823 2.198877 1.322750 12.516219 3.526176 22 C 2.315741 6.492974 7.947644 7.762002 4.759991 23 C 7.360904 5.158282 5.022410 14.445676 4.320819 24 C 2.460518 6.874342 8.790692 5.387768 5.526454 25 C 6.532134 1.322009 1.355502 12.110898 4.072688 26 C 3.739746 8.072469 9.901592 4.831520 6.815086 27 C 2.841771 6.697780 8.795209 4.832428 5.588228 28 C 4.877895 8.964643 10.882452 3.509046 7.920816 29 C 4.226064 7.744954 9.882963 3.508934 6.889202 30 C 5.070861 8.817273 10.873065 2.595999 7.951754 31 C 6.474839 9.976704 12.058244 1.158023 9.281892 32 H 3.328664 4.933889 5.913579 10.941129 2.140853 33 H 3.033964 2.720940 4.204936 9.487148 2.159551 34 H 3.995583 3.302476 3.914499 11.065468 2.200596 35 H 2.751190 5.336751 7.093568 9.271094 2.809733 36 H 4.032195 5.491677 6.787318 11.024431 2.768890 37 H 3.215338 6.409064 7.848828 10.085282 3.494321 38 H 3.797861 2.055208 4.152948 9.740350 1.936726 39 H 5.212501 3.577057 4.908158 11.445802 2.724767 40 H 7.582954 5.776273 5.184050 15.051453 4.715226 41 H 7.523455 5.203279 5.605521 13.909301 4.717900 42 H 6.400251 3.226300 2.155049 13.071972 3.916516 43 H 3.358605 7.323499 8.675116 7.725190 5.770456 44 H 7.265480 2.101903 2.150913 12.360163 4.910854 45 H 4.092403 8.463798 10.134984 5.635982 7.100198 46 H 2.469254 5.932295 8.091739 5.651793 4.804773 47 H 5.842726 9.921727 11.777372 3.488640 8.902048 48 H 4.861372 7.893141 10.094118 3.487858 7.223557 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530189 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842066 4.493779 17 C 3.548184 3.661082 1.395485 3.583112 4.888553 18 C 3.670899 4.423705 5.880133 4.269737 2.216339 19 C 4.441379 4.372716 2.449588 4.855458 5.829072 20 C 4.722697 4.816539 2.436770 4.643051 6.144651 21 C 4.797881 2.528004 3.431140 6.003084 5.393372 22 C 3.914127 4.505157 6.161812 4.777071 2.434757 23 C 5.056731 5.074416 2.789001 5.162712 6.512455 24 C 4.939840 5.570907 7.019274 5.311999 3.585225 25 C 5.598229 3.473735 4.010459 6.515852 6.179950 26 C 6.159178 6.716592 8.316773 6.568976 4.720262 27 C 5.224663 5.822269 7.024060 5.364022 4.127365 28 C 7.354170 7.855855 9.421994 7.643066 5.971361 29 C 6.588013 7.103865 8.298230 6.630976 5.513017 30 C 7.537122 8.023650 9.412990 7.668812 6.301246 31 C 8.921035 9.361538 10.721549 8.980796 7.721404 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897709 4.203726 3.032336 35 H 2.160379 4.171548 3.510868 1.090479 2.737330 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449600 2.686445 3.765764 3.750078 39 H 3.734352 3.917316 2.133454 3.576361 4.908110 40 H 5.159646 5.044414 3.426063 5.647455 6.479546 41 H 5.603602 5.735984 3.423553 5.339171 6.998871 42 H 4.941868 2.860904 3.751936 6.230061 5.527930 43 H 4.948928 5.362886 7.158450 5.825838 3.494337 44 H 6.457743 4.456822 4.797715 7.243015 7.037705 45 H 6.334190 6.887163 8.583433 6.863137 4.839232 46 H 4.579983 5.212831 6.172644 4.622203 3.727299 47 H 8.291493 8.764134 10.409932 8.611921 6.866478 48 H 7.059678 7.540798 8.549420 6.971523 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633804 6.767488 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401575 4.185862 6.868537 4.128865 4.805667 22 C 6.651429 7.246889 1.368360 8.006980 8.521083 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910272 7.745736 1.475051 9.257623 9.116914 25 C 4.533774 4.154335 7.383664 5.130476 4.786728 26 C 9.125239 9.106561 2.508087 10.486774 10.473624 27 C 8.098395 7.515917 2.484280 9.394703 8.888345 28 C 10.321112 10.100864 3.778926 11.674093 11.479333 29 C 9.421833 8.687404 3.763702 10.699807 10.047167 30 C 10.453333 9.913217 4.266680 11.770259 11.286013 31 C 11.807316 11.138915 5.704640 13.108809 12.500366 32 H 2.765817 3.845698 4.315069 3.985493 4.810491 33 H 4.123063 4.471046 3.658281 5.449168 5.722675 34 H 2.942118 4.210392 4.678884 4.230088 5.210256 35 H 4.552804 3.775088 4.070736 5.569207 4.934505 36 H 3.383026 2.957979 5.335178 4.158117 3.802930 37 H 4.575411 4.589126 4.290355 5.533026 5.540167 38 H 3.962987 2.852511 4.917308 5.013087 4.166521 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334823 4.693987 7.093396 3.996992 5.205244 43 H 7.566887 8.281936 2.213609 8.913900 9.544529 44 H 5.408047 4.673706 8.124527 5.877135 5.189388 45 H 9.248784 9.498286 2.735457 10.613618 10.840178 46 H 7.329502 6.550655 2.673134 8.580929 7.912129 47 H 11.257254 11.134346 4.655282 12.619151 12.511487 48 H 9.760971 8.771233 4.633784 10.983301 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756778 8.825574 0.000000 24 C 7.932681 2.536755 9.768172 0.000000 25 C 2.091380 7.701581 5.218110 8.161564 0.000000 26 C 9.016671 3.022848 11.071966 1.401331 9.327133 27 C 8.097802 3.766682 9.713787 1.400830 7.978491 28 C 10.092645 4.404629 12.174688 2.421930 10.200876 29 C 9.278356 4.948056 10.948609 2.421956 8.979587 30 C 10.210001 5.203199 12.118233 2.791769 10.042169 31 C 11.472184 6.616986 13.395278 4.229745 11.160902 32 H 4.769909 4.230657 4.837883 5.697189 5.924883 33 H 3.245938 3.816540 6.102168 4.690378 3.888578 34 H 2.642890 4.443049 5.188465 5.969796 4.134629 35 H 6.321153 4.869411 5.695638 4.862478 6.510620 36 H 5.984879 5.798556 4.303491 6.374873 6.461485 37 H 6.875292 4.678242 5.931023 5.331010 7.535735 38 H 3.771038 5.621901 5.057840 5.622012 3.251370 39 H 4.681262 7.217046 3.372359 7.354216 4.239320 40 H 4.580728 8.523530 2.163012 9.986191 5.828812 41 H 5.642689 9.388620 2.141469 9.781373 5.301361 42 H 1.081183 6.860312 4.882243 8.271685 3.152296 43 H 7.556102 1.079913 9.796089 2.941721 8.487501 44 H 3.135697 8.551159 5.751588 8.773871 1.080495 45 H 9.161686 2.727298 11.317064 2.161939 9.694089 46 H 7.452203 4.030751 8.802839 2.146602 7.216524 47 H 10.967294 5.068586 13.169404 3.406316 11.137821 48 H 9.607295 5.890286 11.100389 3.406659 9.083414 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805646 6.152134 8.075718 7.531140 8.391601 33 H 5.790989 4.968584 6.890034 6.212774 7.070312 34 H 7.000880 6.436928 8.233034 7.758103 8.565619 35 H 6.182792 4.661243 7.123085 5.844521 6.977051 36 H 7.650679 6.348473 8.708108 7.583880 8.677942 37 H 6.461639 5.534602 7.555179 6.775292 7.690754 38 H 6.961043 5.265440 7.823489 6.355176 7.558998 39 H 8.745027 6.945286 9.631400 8.024840 9.310716 40 H 11.157123 10.230001 12.392813 11.561938 12.577265 41 H 11.162605 9.422454 12.094643 10.502262 11.793789 42 H 9.285906 8.598248 10.441544 9.833528 10.689268 43 H 2.916427 4.304157 4.247114 5.302389 5.277118 44 H 9.946131 8.446798 10.719037 9.338897 10.440377 45 H 1.084519 3.404000 2.134004 3.875262 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395848 3.329840 0.000000 34 H 9.944256 2.562699 1.782590 0.000000 35 H 8.225636 3.061660 4.268080 4.699101 0.000000 36 H 9.962443 2.502749 4.747445 4.522408 1.777525 37 H 9.003355 2.488264 4.908823 4.831631 1.774765 38 H 8.739352 4.038688 2.567066 3.506802 3.449902 39 H 10.467699 4.299875 4.513669 4.670838 3.444435 40 H 13.942307 4.520555 6.127527 4.696457 6.455529 41 H 12.944046 5.784582 6.577340 6.217745 5.485591 42 H 11.998173 4.678497 3.636797 2.534850 6.706994 43 H 6.619229 5.166829 4.631545 5.204892 5.932004 44 H 11.470962 6.865010 4.778153 5.186414 7.124643 45 H 4.587409 6.826096 5.996136 7.005276 6.638276 46 H 4.600929 5.591819 4.464533 5.936791 3.820765 47 H 2.674192 8.951261 7.785063 9.073333 8.137841 48 H 2.673170 8.067460 6.698159 8.297878 6.072934 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093395 4.631367 2.391058 0.000000 40 H 4.977862 6.202293 5.988741 4.955757 0.000000 41 H 4.459628 6.229436 4.725966 2.502005 4.297544 42 H 6.205804 6.991654 4.582240 5.346673 4.211620 43 H 6.842896 5.655457 6.600187 8.272004 9.364274 44 H 7.148119 8.296824 3.768505 4.600374 6.604094 45 H 7.950606 6.661361 7.481470 9.248904 11.196144 46 H 5.532085 4.945059 4.343806 5.923246 9.467859 47 H 9.688506 8.460767 8.857901 10.691066 13.300757 48 H 7.839199 7.198979 6.447403 8.003402 11.901992 41 42 43 44 45 41 H 0.000000 42 H 6.128390 0.000000 43 H 10.430953 7.511407 0.000000 44 H 5.504397 4.168696 9.340385 0.000000 45 H 11.600738 9.309128 2.267570 10.392389 0.000000 46 H 8.400486 8.020004 4.773723 7.653251 4.295278 47 H 13.147817 11.269409 4.703292 11.666461 2.461428 48 H 10.446676 10.253019 6.322238 9.328181 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7548595245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3358 2814. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000825 -0.000003252 -0.000001956 2 9 0.000000452 -0.000002426 -0.000000137 3 9 -0.000000304 0.000001273 0.000000502 4 8 -0.000000354 0.000001415 0.000000700 5 7 0.000000143 -0.000001209 0.000003127 6 7 0.000000259 -0.000000276 -0.000001632 7 7 -0.000000505 0.000000037 0.000004005 8 7 -0.000000328 -0.000001364 0.000004972 9 7 -0.000000418 0.000002763 -0.000000990 10 6 -0.000000132 -0.000000012 0.000000251 11 6 0.000000133 -0.000000449 -0.000001585 12 6 0.000000131 -0.000001349 0.000001437 13 6 -0.000000125 0.000000333 0.000000248 14 6 -0.000000031 0.000001055 -0.000002738 15 6 0.000000139 -0.000001042 -0.000001604 16 6 0.000000227 -0.000000801 -0.000000158 17 6 -0.000000279 0.000001908 0.000000813 18 6 0.000000381 -0.000001199 -0.000001509 19 6 0.000000145 -0.000000618 0.000000231 20 6 -0.000000410 0.000002277 0.000000653 21 6 0.000000362 -0.000001964 0.000003882 22 6 0.000000600 -0.000002635 -0.000001960 23 6 -0.000000271 0.000000957 0.000000485 24 6 0.000000080 -0.000000293 -0.000001575 25 6 -0.000000186 0.000000434 0.000005343 26 6 0.000000347 -0.000001165 -0.000001911 27 6 -0.000000191 0.000001337 -0.000000927 28 6 0.000000251 -0.000000347 -0.000001796 29 6 -0.000000406 0.000002137 -0.000000861 30 6 -0.000000160 0.000001246 -0.000001155 31 6 -0.000000362 0.000002100 -0.000001036 32 1 0.000000458 -0.000001429 -0.000001985 33 1 0.000000164 -0.000001440 0.000001593 34 1 0.000000454 -0.000002564 0.000000983 35 1 -0.000000225 0.000002004 -0.000002417 36 1 -0.000000091 0.000001487 -0.000002711 37 1 0.000000137 0.000000645 -0.000004030 38 1 -0.000000385 0.000001530 0.000001842 39 1 -0.000000626 0.000002891 0.000000778 40 1 0.000000287 -0.000001599 -0.000000041 41 1 -0.000000737 0.000003476 0.000000880 42 1 0.000000395 -0.000003150 0.000003417 43 1 0.000000796 -0.000003716 -0.000002041 44 1 -0.000000588 0.000001033 0.000006154 45 1 0.000000596 -0.000002410 -0.000002342 46 1 -0.000000327 0.000001972 -0.000000687 47 1 0.000000291 -0.000001002 -0.000002089 48 1 -0.000000609 0.000003398 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006154 RMS 0.000001694 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 0.000000049 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= -3.77D-11 DEPred=-2.26D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.76643720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48164 0.51836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 -0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 0.00000 2.64404 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 -0.00000 0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 -0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 0.00000 -0.00000 1.91329 A5 2.26362 0.00000 -0.00000 0.00000 0.00000 2.26362 A6 1.95024 -0.00000 -0.00000 0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 -0.00000 0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 -0.00000 0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A22 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 -0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 -0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 -0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 -0.00000 1.89562 A36 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D115 3.13978 -0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 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 0.000008 0.000004 NO Predicted change in Energy=-9.567564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551632 2.612940 2 9 0 -3.555110 -0.922836 1.741012 3 9 0 -6.939244 -0.986345 -1.489724 4 8 0 -0.783658 0.305922 -1.222761 5 7 0 -2.202683 2.004550 0.783921 6 7 0 1.568937 -1.037415 0.238783 7 7 0 -1.993818 2.742349 -0.326001 8 7 0 -3.828384 3.466513 0.764731 9 7 0 8.696028 0.782009 -1.730466 10 6 0 -1.506525 -0.179897 -0.117313 11 6 0 -0.867708 -1.538425 0.290343 12 6 0 -1.386810 0.833842 1.046067 13 6 0 -2.976337 -0.397630 -0.489752 14 6 0 -0.783177 -2.491304 -0.904683 15 6 0 0.498407 -1.350257 0.899353 16 6 0 -3.934561 -0.763554 0.453675 17 6 0 -3.420665 -0.238445 -1.802997 18 6 0 2.668662 -0.933042 1.066938 19 6 0 -5.270121 -0.967453 0.153942 20 6 0 -4.752568 -0.434076 -2.157542 21 6 0 -3.305282 2.438794 1.412670 22 6 0 2.415555 -1.174308 2.389865 23 6 0 -5.652251 -0.795299 -1.167892 24 6 0 3.973402 -0.574190 0.479866 25 6 0 -2.992481 3.607963 -0.292929 26 6 0 5.157647 -0.666603 1.223339 27 6 0 4.033537 -0.131468 -0.847804 28 6 0 6.374792 -0.316650 0.660812 29 6 0 5.246272 0.219490 -1.421645 30 6 0 6.420279 0.128603 -0.665929 31 6 0 7.680880 0.490531 -1.255563 32 1 0 -1.519934 -1.970047 1.056754 33 1 0 -0.342319 1.143739 1.130194 34 1 0 -1.717433 0.407329 1.992973 35 1 0 -0.124239 -2.073159 -1.666326 36 1 0 -1.773014 -2.650698 -1.338327 37 1 0 -0.383638 -3.455773 -0.584254 38 1 0 -1.025749 1.241071 -1.342310 39 1 0 -2.695426 0.037676 -2.559347 40 1 0 -5.980281 -1.247189 0.921800 41 1 0 -5.094450 -0.311512 -3.178041 42 1 0 -3.673212 1.985806 2.322828 43 1 0 3.094756 -1.143874 3.228895 44 1 0 -3.114164 4.364739 -1.054475 45 1 0 5.135024 -1.025715 2.246427 46 1 0 3.116524 -0.064265 -1.421091 47 1 0 7.289137 -0.391348 1.238455 48 1 0 5.289859 0.564299 -2.448633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531797 4.239663 6.295432 0.000000 5 N 4.975169 3.363729 6.045654 2.987598 0.000000 6 N 2.561260 5.340943 8.682136 3.078209 4.876047 7 N 5.885868 4.488180 6.301956 2.864410 1.349036 8 N 7.044481 4.504907 5.881153 4.817656 2.186460 9 N 9.345425 12.847103 15.736797 9.505203 11.251607 10 C 3.802648 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115368 6.351140 2.387083 3.818173 12 C 3.569610 2.875829 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953383 4.140460 6.364302 2.815253 5.007902 15 C 1.744671 4.161981 7.820408 2.981609 4.308590 16 C 5.224516 1.351514 3.585325 3.725910 3.281900 17 C 6.219247 3.611989 3.610803 2.754417 3.634096 18 C 2.535090 6.260177 9.942395 4.323918 5.695572 19 C 6.535735 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593584 21 C 5.819574 3.386854 5.775911 4.225308 1.341499 22 C 1.715362 6.011081 10.129107 5.047486 5.832008 23 C 7.479776 3.588312 1.340308 4.991883 4.852654 24 C 3.981171 7.641370 11.096621 5.128660 6.699729 25 C 7.008935 4.998160 6.173890 4.080068 2.086701 26 C 4.698799 8.731883 12.401521 6.498332 7.842359 27 C 4.972764 8.057034 11.024736 4.851523 6.790842 28 C 6.074041 10.006860 13.503217 7.428247 8.886856 29 C 6.290234 9.421870 12.245223 6.033829 7.971066 30 C 6.756130 10.315391 13.431255 7.227601 8.942970 31 C 8.189866 11.714288 14.696395 8.466615 10.204733 32 H 2.789599 2.388891 6.068042 3.304290 4.042030 33 H 3.266860 3.868573 7.410847 2.536359 2.078907 34 H 3.216428 2.282516 6.429527 3.350099 2.061162 35 H 4.400107 4.970319 6.903379 2.508308 5.191469 36 H 4.818937 3.955212 5.429818 3.119901 5.134188 37 H 3.892195 4.677699 7.063563 3.836412 5.915738 38 H 5.159641 4.537293 6.320802 0.973346 2.547338 39 H 6.418620 4.489401 4.494741 2.348036 3.910094 40 H 6.953094 2.580265 2.608275 5.832340 4.986288 41 H 8.325533 5.190410 2.590189 4.773602 5.424353 42 H 5.676766 2.968612 5.834055 4.872651 2.128624 43 H 2.451552 6.817872 11.089245 6.079577 6.629731 44 H 7.964948 5.997302 6.592024 4.683329 3.127457 45 H 4.424564 8.705427 12.639158 6.988514 8.072383 46 H 4.904320 7.432815 10.098189 3.922728 6.118499 47 H 6.775133 10.868889 14.499787 8.468400 9.800080 48 H 7.116334 9.899403 12.364262 6.201381 8.286248 6 7 8 9 10 6 N 0.000000 7 N 5.224828 0.000000 8 N 7.049330 2.253827 0.000000 9 N 7.614702 10.958480 13.049654 0.000000 10 C 3.212570 2.969937 4.411953 10.373988 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590230 2.427639 3.601581 10.458272 1.547724 13 C 4.647538 3.294181 4.151061 11.797247 1.531818 14 C 2.992281 5.402930 6.896072 10.062397 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514496 4.082369 4.242817 12.910888 2.561648 17 C 5.450077 3.619743 4.526165 12.159804 2.551252 18 C 1.380626 6.098156 7.852325 6.862654 4.404755 19 C 6.839942 4.972638 4.702310 14.200878 3.854669 20 C 6.787328 4.588564 4.960684 13.510219 3.842387 21 C 6.100824 2.198877 1.322750 12.516218 3.526176 22 C 2.315741 6.492974 7.947644 7.762001 4.759990 23 C 7.360904 5.158281 5.022406 14.445674 4.320819 24 C 2.460518 6.874341 8.790693 5.387768 5.526453 25 C 6.532134 1.322009 1.355502 12.110895 4.072688 26 C 3.739745 8.072476 9.901601 4.831520 6.815087 27 C 2.841772 6.697770 8.795200 4.832428 5.588225 28 C 4.877895 8.964649 10.882459 3.509046 7.920817 29 C 4.226065 7.744945 9.882954 3.508934 6.889199 30 C 5.070861 8.817271 10.873064 2.595999 7.951753 31 C 6.474839 9.976701 12.058243 1.158023 9.281891 32 H 3.328664 4.933889 5.913578 10.941129 2.140853 33 H 3.033965 2.720940 4.204937 9.487146 2.159552 34 H 3.995584 3.302476 3.914499 11.065467 2.200596 35 H 2.751191 5.336751 7.093566 9.271096 2.809732 36 H 4.032195 5.491677 6.787317 11.024432 2.768890 37 H 3.215337 6.409064 7.848827 10.085283 3.494321 38 H 3.797861 2.055208 4.152947 9.740347 1.936727 39 H 5.212499 3.577059 4.908157 11.445799 2.724767 40 H 7.582955 5.776271 5.184045 15.051452 4.715227 41 H 7.523453 5.203280 5.605519 13.909298 4.717900 42 H 6.400252 3.226300 2.155050 13.071971 3.916515 43 H 3.358605 7.323497 8.675116 7.725189 5.770455 44 H 7.265481 2.101903 2.150913 12.360160 4.910854 45 H 4.092401 8.463811 10.135000 5.635983 7.100201 46 H 2.469257 5.932277 8.091721 5.651793 4.804767 47 H 5.842725 9.921736 11.777384 3.488639 8.902050 48 H 4.861374 7.893126 10.094102 3.487858 7.223553 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842067 4.493780 17 C 3.548183 3.661083 1.395485 3.583111 4.888552 18 C 3.670899 4.423705 5.880133 4.269737 2.216339 19 C 4.441379 4.372716 2.449588 4.855458 5.829073 20 C 4.722696 4.816539 2.436770 4.643050 6.144651 21 C 4.797880 2.528004 3.431139 6.003083 5.393372 22 C 3.914127 4.505157 6.161812 4.777071 2.434757 23 C 5.056731 5.074416 2.789001 5.162712 6.512455 24 C 4.939840 5.570907 7.019274 5.311999 3.585225 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159177 6.716597 8.316774 6.568972 4.720261 27 C 5.224664 5.822262 7.024058 5.364028 4.127366 28 C 7.354169 7.855859 9.421995 7.643063 5.971360 29 C 6.588014 7.103859 8.298227 6.630981 5.513017 30 C 7.537122 8.023649 9.412989 7.668813 6.301246 31 C 8.921035 9.361537 10.721548 8.980797 7.721404 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189107 2.641993 34 H 2.721569 1.089888 2.897710 4.203726 3.032336 35 H 2.160379 4.171548 3.510867 1.090479 2.737331 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449600 2.686445 3.765764 3.750078 39 H 3.734351 3.917316 2.133454 3.576360 4.908109 40 H 5.159647 5.044413 3.426063 5.647456 6.479547 41 H 5.603601 5.735984 3.423553 5.339169 6.998870 42 H 4.941867 2.860904 3.751934 6.230060 5.527930 43 H 4.948928 5.362885 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797714 7.243014 7.037705 45 H 6.334188 6.887172 8.583435 6.863129 4.839230 46 H 4.579985 5.212819 6.172640 4.622214 3.727301 47 H 8.291492 8.764141 10.409933 8.611916 6.866477 48 H 7.059679 7.540789 8.549417 6.971532 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633804 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401572 4.185861 6.868538 4.128862 4.805666 22 C 6.651430 7.246888 1.368359 8.006981 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745734 1.475051 9.257623 9.116913 25 C 4.533772 4.154335 7.383664 5.130474 4.786728 26 C 9.125241 9.106561 2.508087 10.486775 10.473623 27 C 8.098393 7.515914 2.484280 9.394702 8.888343 28 C 10.321114 10.100864 3.778926 11.674093 11.479332 29 C 9.421831 8.687401 3.763702 10.699805 10.047164 30 C 10.453333 9.913215 4.266680 11.770258 11.286011 31 C 11.807315 11.138913 5.704640 13.108808 12.500364 32 H 2.765818 3.845698 4.315069 3.985494 4.810491 33 H 4.123063 4.471047 3.658281 5.449168 5.722675 34 H 2.942118 4.210393 4.678884 4.230088 5.210257 35 H 4.552803 3.775086 4.070736 5.569207 4.934503 36 H 3.383026 2.957978 5.335178 4.158117 3.802929 37 H 4.575412 4.589125 4.290354 5.533027 5.540166 38 H 3.962987 2.852511 4.917307 5.013086 4.166521 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334819 4.693986 7.093398 3.996989 5.205243 43 H 7.566888 8.281935 2.213609 8.913901 9.544528 44 H 5.408045 4.673706 8.124528 5.877132 5.189388 45 H 9.248787 9.498286 2.735457 10.613620 10.840178 46 H 7.329498 6.550651 2.673134 8.580926 7.912125 47 H 11.257256 11.134346 4.655281 12.619153 12.511486 48 H 9.760968 8.771229 4.633783 10.983298 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756776 8.825575 0.000000 24 C 7.932682 2.536755 9.768172 0.000000 25 C 2.091380 7.701581 5.218108 8.161564 0.000000 26 C 9.016679 3.022849 11.071966 1.401331 9.327141 27 C 8.097794 3.766681 9.713785 1.400830 7.978481 28 C 10.092651 4.404630 12.174688 2.421930 10.200883 29 C 9.278348 4.948054 10.948607 2.421956 8.979577 30 C 10.210001 5.203199 12.118232 2.791769 10.042167 31 C 11.472182 6.616985 13.395276 4.229745 11.160900 32 H 4.769908 4.230657 4.837884 5.697189 5.924882 33 H 3.245938 3.816540 6.102168 4.690378 3.888578 34 H 2.642890 4.443049 5.188465 5.969797 4.134629 35 H 6.321152 4.869412 5.695637 4.862479 6.510620 36 H 5.984877 5.798556 4.303490 6.374873 6.461485 37 H 6.875291 4.678242 5.931023 5.331010 7.535735 38 H 3.771038 5.621900 5.057840 5.622011 3.251371 39 H 4.681262 7.217045 3.372359 7.354214 4.239321 40 H 4.580725 8.523531 2.163012 9.986192 5.828809 41 H 5.642688 9.388619 2.141469 9.781371 5.301361 42 H 1.081183 6.860313 4.882240 8.271686 3.152296 43 H 7.556102 1.079913 9.796090 2.941720 8.487500 44 H 3.135697 8.551158 5.751586 8.773871 1.080495 45 H 9.161700 2.727300 11.317065 2.161939 9.694103 46 H 7.452188 4.030749 8.802837 2.146602 7.216505 47 H 10.967305 5.068587 13.169404 3.406316 11.137832 48 H 9.607281 5.890284 11.100386 3.406658 9.083397 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805645 6.152135 8.075717 7.531141 8.391601 33 H 5.790996 4.968576 6.890039 6.212767 7.070311 34 H 7.000885 6.436923 8.233037 7.758098 8.565618 35 H 6.182789 4.661249 7.123082 5.844527 6.977053 36 H 7.650675 6.348478 8.708105 7.583885 8.677943 37 H 6.461633 5.534609 7.555174 6.775299 7.690755 38 H 6.961046 5.265432 7.823491 6.355169 7.558996 39 H 8.745026 6.945282 9.631399 8.024837 9.310714 40 H 11.157125 10.229999 12.392815 11.561937 12.577265 41 H 11.162604 9.422451 12.094641 10.502259 11.793787 42 H 9.285914 8.598240 10.441551 9.833522 10.689267 43 H 2.916429 4.304155 4.247115 5.302386 5.277116 44 H 9.946139 8.446788 10.719044 9.338886 10.440375 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395847 3.329840 0.000000 34 H 9.944255 2.562699 1.782590 0.000000 35 H 8.225638 3.061660 4.268081 4.699101 0.000000 36 H 9.962444 2.502748 4.747446 4.522408 1.777525 37 H 9.003356 2.488264 4.908824 4.831631 1.774765 38 H 8.739350 4.038688 2.567066 3.506802 3.449902 39 H 10.467697 4.299874 4.513669 4.670838 3.444432 40 H 13.942307 4.520556 6.127527 4.696457 6.455529 41 H 12.944044 5.784582 6.577340 6.217745 5.485589 42 H 11.998172 4.678496 3.636798 2.534850 6.706993 43 H 6.619228 5.166830 4.631544 5.204892 5.932005 44 H 11.470959 6.865010 4.778153 5.186414 7.124643 45 H 4.587409 6.826094 5.996148 7.005285 6.638269 46 H 4.600929 5.591822 4.464518 5.936781 3.820777 47 H 2.674192 8.951260 7.785071 9.073339 8.137837 48 H 2.673170 8.067462 6.698148 8.297870 6.072944 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962863 4.800760 0.000000 39 H 3.093394 4.631365 2.391059 0.000000 40 H 4.977862 6.202295 5.988741 4.955757 0.000000 41 H 4.459627 6.229435 4.725965 2.502005 4.297544 42 H 6.205802 6.991653 4.582240 5.346673 4.211615 43 H 6.842896 5.655458 6.600185 8.272002 9.364276 44 H 7.148119 8.296824 3.768505 4.600376 6.604091 45 H 7.950599 6.661348 7.481476 9.248904 11.196146 46 H 5.532095 4.945074 4.343793 5.923241 9.467857 47 H 9.688501 8.460759 8.857905 10.691065 13.300759 48 H 7.839207 7.198990 6.447393 8.003398 11.901990 41 42 43 44 45 41 H 0.000000 42 H 6.128389 0.000000 43 H 10.430952 7.511408 0.000000 44 H 5.504397 4.168696 9.340384 0.000000 45 H 11.600736 9.309142 2.267575 10.392404 0.000000 46 H 8.400482 8.019989 4.773720 7.653231 4.295278 47 H 13.147815 11.269420 4.703294 11.666472 2.461429 48 H 10.446672 10.253007 6.322235 9.328163 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549812307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2355 2248. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000762 -0.000003209 -0.000001953 2 9 0.000000460 -0.000002426 -0.000000184 3 9 -0.000000286 0.000001272 0.000000509 4 8 -0.000000336 0.000001425 0.000000686 5 7 0.000000058 -0.000001129 0.000003068 6 7 0.000000193 -0.000000214 -0.000001571 7 7 -0.000000390 0.000000111 0.000003984 8 7 -0.000000183 -0.000001224 0.000005186 9 7 -0.000000463 0.000002748 -0.000000955 10 6 -0.000000062 0.000000001 0.000000251 11 6 0.000000152 -0.000000455 -0.000001573 12 6 0.000000133 -0.000001366 0.000001443 13 6 -0.000000109 0.000000341 0.000000282 14 6 -0.000000026 0.000001034 -0.000002758 15 6 0.000000241 -0.000001064 -0.000001633 16 6 0.000000195 -0.000000847 -0.000000013 17 6 -0.000000348 0.000001925 0.000000707 18 6 0.000000334 -0.000001149 -0.000001624 19 6 0.000000137 -0.000000619 0.000000201 20 6 -0.000000442 0.000002271 0.000000668 21 6 0.000000259 -0.000002067 0.000003870 22 6 0.000000631 -0.000002713 -0.000001915 23 6 -0.000000247 0.000000971 0.000000444 24 6 0.000000134 -0.000000296 -0.000001540 25 6 -0.000000262 0.000000213 0.000005217 26 6 0.000000301 -0.000001124 -0.000001901 27 6 -0.000000209 0.000001288 -0.000000931 28 6 0.000000188 -0.000000365 -0.000001646 29 6 -0.000000465 0.000002105 -0.000000915 30 6 -0.000000233 0.000001248 -0.000001174 31 6 -0.000000165 0.000002150 -0.000001149 32 1 0.000000426 -0.000001429 -0.000001972 33 1 0.000000161 -0.000001439 0.000001586 34 1 0.000000448 -0.000002580 0.000000991 35 1 -0.000000229 0.000002005 -0.000002405 36 1 -0.000000099 0.000001484 -0.000002716 37 1 0.000000129 0.000000657 -0.000004029 38 1 -0.000000394 0.000001531 0.000001852 39 1 -0.000000611 0.000002901 0.000000779 40 1 0.000000295 -0.000001605 -0.000000036 41 1 -0.000000727 0.000003480 0.000000897 42 1 0.000000395 -0.000003128 0.000003403 43 1 0.000000818 -0.000003732 -0.000002022 44 1 -0.000000583 0.000001043 0.000006156 45 1 0.000000599 -0.000002362 -0.000002350 46 1 -0.000000314 0.000001938 -0.000000697 47 1 0.000000325 -0.000000963 -0.000002070 48 1 -0.000000593 0.000003364 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006156 RMS 0.000001691 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 0.000000034 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.00D-11 DEPred=-9.57D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.67511521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 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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=-7.133315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551638 2.612935 2 9 0 -3.555108 -0.922848 1.741008 3 9 0 -6.939245 -0.986341 -1.489725 4 8 0 -0.783659 0.305930 -1.222759 5 7 0 -2.202684 2.004549 0.783930 6 7 0 1.568937 -1.037412 0.238781 7 7 0 -1.993818 2.742354 -0.325987 8 7 0 -3.828386 3.466511 0.764744 9 7 0 8.696032 0.781999 -1.730468 10 6 0 -1.506526 -0.179894 -0.117313 11 6 0 -0.867708 -1.538424 0.290337 12 6 0 -1.386812 0.833839 1.046071 13 6 0 -2.976338 -0.397627 -0.489753 14 6 0 -0.783174 -2.491297 -0.904694 15 6 0 0.498407 -1.350258 0.899348 16 6 0 -3.934560 -0.763559 0.453672 17 6 0 -3.420667 -0.238434 -1.802996 18 6 0 2.668661 -0.933042 1.066937 19 6 0 -5.270120 -0.967457 0.153940 20 6 0 -4.752570 -0.434064 -2.157541 21 6 0 -3.305286 2.438788 1.412678 22 6 0 2.415554 -1.174314 2.389862 23 6 0 -5.652252 -0.795296 -1.167893 24 6 0 3.973402 -0.574190 0.479865 25 6 0 -2.992482 3.607965 -0.292915 26 6 0 5.157641 -0.666560 1.223353 27 6 0 4.033545 -0.131512 -0.847819 28 6 0 6.374788 -0.316610 0.660826 29 6 0 5.246280 0.219443 -1.421660 30 6 0 6.420281 0.128598 -0.665931 31 6 0 7.680883 0.490523 -1.255565 32 1 0 -1.519934 -1.970050 1.056745 33 1 0 -0.342320 1.143736 1.130200 34 1 0 -1.717434 0.407322 1.992975 35 1 0 -0.124236 -2.073148 -1.666334 36 1 0 -1.773012 -2.650690 -1.338340 37 1 0 -0.383636 -3.455768 -0.584269 38 1 0 -1.025749 1.241079 -1.342303 39 1 0 -2.695430 0.037692 -2.559345 40 1 0 -5.980279 -1.247200 0.921796 41 1 0 -5.094454 -0.311494 -3.178039 42 1 0 -3.673216 1.985796 2.322834 43 1 0 3.094755 -1.143887 3.228893 44 1 0 -3.114164 4.364744 -1.054457 45 1 0 5.135014 -1.025635 2.246453 46 1 0 3.116536 -0.064341 -1.421117 47 1 0 7.289128 -0.391275 1.238480 48 1 0 5.289872 0.564217 -2.448660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739893 4.679107 0.000000 4 O 4.531796 4.239663 6.295432 0.000000 5 N 4.975166 3.363733 6.045655 2.987598 0.000000 6 N 2.561259 5.340941 8.682137 3.078210 4.876047 7 N 5.885865 4.488185 6.301960 2.864410 1.349036 8 N 7.044479 4.504913 5.881154 4.817655 2.186460 9 N 9.345427 12.847104 15.736800 9.505207 11.251615 10 C 3.802647 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115366 6.351140 2.387083 3.818174 12 C 3.569607 2.875830 6.369681 2.406257 1.450836 13 C 4.989717 2.363710 4.129305 2.416636 2.826882 14 C 3.953384 4.140457 6.364303 2.815252 5.007902 15 C 1.744671 4.161978 7.820408 2.981609 4.308589 16 C 5.224514 1.351514 3.585325 3.725910 3.281903 17 C 6.219247 3.611988 3.610803 2.754417 3.634095 18 C 2.535090 6.260175 9.942395 4.323919 5.695571 19 C 6.535733 2.337101 2.342641 4.862627 4.317276 20 C 7.373149 4.107494 2.352134 4.144112 4.593584 21 C 5.819572 3.386858 5.775908 4.225306 1.341499 22 C 1.715362 6.011078 10.129106 5.047487 5.832007 23 C 7.479775 3.588312 1.340308 4.991883 4.852655 24 C 3.981172 7.641369 11.096622 5.128662 6.699730 25 C 7.008932 4.998165 6.173892 4.080067 2.086701 26 C 4.698798 8.731876 12.401520 6.498327 7.842340 27 C 4.972765 8.057040 11.024740 4.851535 6.790869 28 C 6.074041 10.006855 13.503217 7.428244 8.886841 29 C 6.290235 9.421876 12.245227 6.033839 7.971091 30 C 6.756132 10.315391 13.431257 7.227605 8.942976 31 C 8.189867 11.714290 14.696398 8.466619 10.204740 32 H 2.789599 2.388887 6.068041 3.304289 4.042031 33 H 3.266857 3.868574 7.410847 2.536359 2.078907 34 H 3.216426 2.282517 6.429526 3.350099 2.061162 35 H 4.400107 4.970317 6.903382 2.508308 5.191469 36 H 4.818938 3.955210 5.429819 3.119900 5.134189 37 H 3.892197 4.677695 7.063564 3.836412 5.915738 38 H 5.159639 4.537295 6.320804 0.973346 2.547338 39 H 6.418621 4.489401 4.494741 2.348037 3.910091 40 H 6.953090 2.580265 2.608275 5.832340 4.986292 41 H 8.325533 5.190410 2.590189 4.773602 5.424352 42 H 5.676765 2.968616 5.834051 4.872650 2.128624 43 H 2.451551 6.817869 11.089244 6.079578 6.629731 44 H 7.964945 5.997307 6.592027 4.683327 3.127457 45 H 4.424564 8.705417 12.639158 6.988505 8.072348 46 H 4.904322 7.432826 10.098194 3.922750 6.118548 47 H 6.775132 10.868881 14.499786 8.468394 9.800055 48 H 7.116336 9.899412 12.364266 6.201397 8.286289 6 7 8 9 10 6 N 0.000000 7 N 5.224827 0.000000 8 N 7.049330 2.253827 0.000000 9 N 7.614702 10.958487 13.049664 0.000000 10 C 3.212571 2.969938 4.411953 10.373991 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590230 2.427638 3.601581 10.458279 1.547724 13 C 4.647538 3.294184 4.151061 11.797250 1.531818 14 C 2.992281 5.402930 6.896072 10.062392 2.546721 15 C 1.296247 4.945918 6.476150 8.869245 2.534385 16 C 5.514495 4.082373 4.242820 12.910890 2.561648 17 C 5.450079 3.619744 4.526162 12.159808 2.551252 18 C 1.380626 6.098154 7.852325 6.862655 4.404755 19 C 6.839941 4.972644 4.702313 14.200880 3.854669 20 C 6.787329 4.588566 4.960681 13.510222 3.842387 21 C 6.100824 2.198877 1.322750 12.516227 3.526175 22 C 2.315740 6.492972 7.947644 7.762003 4.759991 23 C 7.360905 5.158286 5.022407 14.445677 4.320819 24 C 2.460518 6.874341 8.790694 5.387769 5.526455 25 C 6.532134 1.322009 1.355502 12.110904 4.072687 26 C 3.739748 8.072454 9.901580 4.831521 6.815083 27 C 2.841768 6.697799 8.795230 4.832428 5.588234 28 C 4.877897 8.964631 10.882442 3.509046 7.920814 29 C 4.226062 7.744972 9.882984 3.508934 6.889208 30 C 5.070860 8.817275 10.873071 2.595999 7.951756 31 C 6.474839 9.976707 12.058251 1.158023 9.281894 32 H 3.328664 4.933890 5.913578 10.941129 2.140853 33 H 3.033964 2.720939 4.204937 9.487154 2.159551 34 H 3.995584 3.302476 3.914499 11.065473 2.200596 35 H 2.751190 5.336752 7.093566 9.271090 2.809733 36 H 4.032195 5.491678 6.787316 11.024427 2.768889 37 H 3.215337 6.409064 7.848826 10.085277 3.494321 38 H 3.797861 2.055208 4.152946 9.740352 1.936727 39 H 5.212502 3.577057 4.908152 11.445804 2.724767 40 H 7.582954 5.776277 5.184050 15.051454 4.715226 41 H 7.523456 5.203281 5.605514 13.909302 4.717900 42 H 6.400253 3.226300 2.155050 13.071981 3.916514 43 H 3.358605 7.323497 8.675118 7.725193 5.770456 44 H 7.265480 2.101903 2.150913 12.360169 4.910853 45 H 4.092407 8.463772 10.134958 5.635982 7.100192 46 H 2.469249 5.932331 8.091776 5.651793 4.804785 47 H 5.842728 9.921707 11.777353 3.488640 8.902044 48 H 4.861369 7.893171 10.094151 3.487858 7.223566 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167440 3.064904 1.393609 3.842066 4.493778 17 C 3.548184 3.661082 1.395485 3.583114 4.888554 18 C 3.670900 4.423705 5.880134 4.269737 2.216339 19 C 4.441378 4.372717 2.449588 4.855458 5.829072 20 C 4.722697 4.816538 2.436769 4.643052 6.144652 21 C 4.797880 2.528004 3.431137 6.003082 5.393371 22 C 3.914127 4.505157 6.161812 4.777071 2.434757 23 C 5.056731 5.074416 2.789001 5.162713 6.512455 24 C 4.939840 5.570909 7.019275 5.311998 3.585225 25 C 5.598229 3.473735 4.010458 6.515850 6.179949 26 C 6.159180 6.716583 8.316771 6.568983 4.720263 27 C 5.224660 5.822283 7.024065 5.364010 4.127364 28 C 7.354171 7.855849 9.421993 7.643071 5.971362 29 C 6.588010 7.103878 8.298234 6.630964 5.513015 30 C 7.537121 8.023654 9.412992 7.668809 6.301246 31 C 8.921034 9.361543 10.721551 8.980793 7.721405 32 H 1.095026 2.807068 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189106 2.641992 34 H 2.721569 1.089888 2.897709 4.203726 3.032336 35 H 2.160379 4.171548 3.510869 1.090479 2.737330 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449600 2.686447 3.765763 3.750077 39 H 3.734353 3.917315 2.133454 3.576364 4.908111 40 H 5.159645 5.044414 3.426063 5.647455 6.479545 41 H 5.603603 5.735983 3.423553 5.339173 6.998872 42 H 4.941867 2.860904 3.751931 6.230059 5.527930 43 H 4.948928 5.362886 7.158449 5.825838 3.494336 44 H 6.457742 4.456821 4.797715 7.243014 7.037704 45 H 6.334195 6.887146 8.583429 6.863152 4.839235 46 H 4.579977 5.212857 6.172652 4.622180 3.727296 47 H 8.291496 8.764123 10.409929 8.611931 6.866480 48 H 7.059674 7.540819 8.549426 6.971506 6.150814 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767489 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401573 4.185856 6.868538 4.128862 4.805661 22 C 6.651428 7.246889 1.368359 8.006980 8.521083 23 C 2.362402 2.386089 8.616904 1.386689 1.385395 24 C 7.910273 7.745737 1.475051 9.257623 9.116915 25 C 4.533776 4.154332 7.383663 5.130478 4.786726 26 C 9.125237 9.106561 2.508087 10.486772 10.473624 27 C 8.098398 7.515920 2.484280 9.394706 8.888348 28 C 10.321111 10.100864 3.778926 11.674091 11.479333 29 C 9.421836 8.687407 3.763702 10.699810 10.047169 30 C 10.453334 9.913218 4.266680 11.770260 11.286014 31 C 11.807317 11.138917 5.704640 13.108810 12.500367 32 H 2.765816 3.845699 4.315069 3.985492 4.810492 33 H 4.123063 4.471046 3.658280 5.449168 5.722675 34 H 2.942118 4.210391 4.678884 4.230088 5.210256 35 H 4.552803 3.775090 4.070735 5.569207 4.934507 36 H 3.383026 2.957980 5.335178 4.158117 3.802931 37 H 4.575410 4.589127 4.290355 5.533026 5.540169 38 H 3.962989 2.852512 4.917307 5.013089 4.166523 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655861 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334819 4.693980 7.093398 3.996987 5.205237 43 H 7.566886 8.281936 2.213609 8.913899 9.544529 44 H 5.408049 4.673704 8.124526 5.877137 5.189387 45 H 9.248780 9.498284 2.735458 10.613615 10.840178 46 H 7.329508 6.550661 2.673134 8.580934 7.912133 47 H 11.257251 11.134345 4.655282 12.619149 12.511486 48 H 9.760977 8.771238 4.633784 10.983305 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756774 8.825574 0.000000 24 C 7.932684 2.536756 9.768173 0.000000 25 C 2.091380 7.701580 5.218110 8.161565 0.000000 26 C 9.016660 3.022847 11.071965 1.401331 9.327119 27 C 8.097822 3.766684 9.713789 1.400830 7.978512 28 C 10.092637 4.404629 12.174688 2.421930 10.200865 29 C 9.278375 4.948058 10.948611 2.421956 8.979607 30 C 10.210007 5.203200 12.118234 2.791770 10.042174 31 C 11.472191 6.616987 13.395279 4.229746 11.160908 32 H 4.769908 4.230657 4.837883 5.697189 5.924883 33 H 3.245939 3.816539 6.102168 4.690380 3.888578 34 H 2.642890 4.443049 5.188464 5.969798 4.134629 35 H 6.321151 4.869411 5.695639 4.862477 6.510619 36 H 5.984876 5.798556 4.303492 6.374872 6.461484 37 H 6.875291 4.678242 5.931024 5.331008 7.535734 38 H 3.771037 5.621899 5.057842 5.622012 3.251369 39 H 4.681256 7.217047 3.372359 7.354217 4.239315 40 H 4.580727 8.523529 2.163012 9.986192 5.828815 41 H 5.642682 9.388620 2.141469 9.781374 5.301357 42 H 1.081183 6.860314 4.882236 8.271689 3.152297 43 H 7.556104 1.079913 9.796089 2.941722 8.487501 44 H 3.135697 8.551157 5.751589 8.773871 1.080495 45 H 9.161663 2.727295 11.317064 2.161939 9.694062 46 H 7.452237 4.030754 8.802843 2.146602 7.216562 47 H 10.967279 5.068585 13.169403 3.406317 11.137800 48 H 9.607325 5.890288 11.100392 3.406659 9.083448 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790869 1.386792 2.428503 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455587 2.455273 1.437976 32 H 6.805649 6.152131 8.075719 7.531137 8.391600 33 H 5.790978 4.968602 6.890026 6.212790 7.070316 34 H 7.000872 6.436941 8.233028 7.758115 8.565623 35 H 6.182799 4.661229 7.123089 5.844509 6.977048 36 H 7.650685 6.348461 8.708112 7.583868 8.677939 37 H 6.461650 5.534584 7.555187 6.775275 7.690750 38 H 6.961034 5.265451 7.823482 6.355186 7.558999 39 H 8.745027 6.945289 9.631400 8.024844 9.310718 40 H 11.157121 10.230003 12.392812 11.561941 12.577265 41 H 11.162606 9.422455 12.094643 10.502263 11.793790 42 H 9.285898 8.598267 10.441538 9.833547 10.689275 43 H 2.916424 4.304161 4.247113 5.302393 5.277120 44 H 9.946115 8.446819 10.719024 9.338918 10.440380 45 H 1.084519 3.404000 2.134003 3.875262 3.386170 46 H 3.394407 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395853 3.329840 0.000000 34 H 9.944260 2.562700 1.782589 0.000000 35 H 8.225632 3.061660 4.268080 4.699101 0.000000 36 H 9.962439 2.502749 4.747445 4.522409 1.777525 37 H 9.003350 2.488264 4.908823 4.831632 1.774765 38 H 8.739354 4.038688 2.567066 3.506802 3.449902 39 H 10.467701 4.299876 4.513668 4.670837 3.444438 40 H 13.942308 4.520554 6.127527 4.696457 6.455529 41 H 12.944047 5.784583 6.577339 6.217744 5.485594 42 H 11.998181 4.678496 3.636799 2.534851 6.706992 43 H 6.619232 5.166829 4.631545 5.204892 5.932004 44 H 11.470967 6.865011 4.778153 5.186414 7.124642 45 H 4.587409 6.826102 5.996114 7.005260 6.638290 46 H 4.600929 5.591814 4.464566 5.936814 3.820738 47 H 2.674192 8.951264 7.785048 9.073323 8.137850 48 H 2.673171 8.067455 6.698184 8.297896 6.072915 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093397 4.631369 2.391059 0.000000 40 H 4.977861 6.202292 5.988743 4.955757 0.000000 41 H 4.459630 6.229439 4.725967 2.502005 4.297544 42 H 6.205801 6.991652 4.582239 5.346667 4.211616 43 H 6.842895 5.655457 6.600185 8.272005 9.364273 44 H 7.148118 8.296823 3.768504 4.600370 6.604098 45 H 7.950621 6.661383 7.481456 9.248904 11.196141 46 H 5.532063 4.945027 4.343830 5.923252 9.467864 47 H 9.688515 8.460782 8.857890 10.691065 13.300754 48 H 7.839181 7.198953 6.447421 8.003407 11.901996 41 42 43 44 45 41 H 0.000000 42 H 6.128382 0.000000 43 H 10.430953 7.511410 0.000000 44 H 5.504394 4.168696 9.340384 0.000000 45 H 11.600738 9.309107 2.267560 10.392360 0.000000 46 H 8.400488 8.020035 4.773728 7.653291 4.295278 47 H 13.147817 11.269395 4.703289 11.666438 2.461428 48 H 10.446678 10.253048 6.322244 9.328217 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7548289359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2134 1083. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 -0.000003360 -0.000001971 2 9 0.000000439 -0.000002422 -0.000000176 3 9 -0.000000260 0.000001276 0.000000508 4 8 -0.000000367 0.000001416 0.000000676 5 7 0.000000056 -0.000001229 0.000003046 6 7 0.000000155 -0.000000349 -0.000001563 7 7 -0.000000594 -0.000000101 0.000003720 8 7 -0.000000462 -0.000001645 0.000004872 9 7 -0.000000472 0.000002741 -0.000000961 10 6 -0.000000028 0.000000045 0.000000245 11 6 0.000000193 -0.000000445 -0.000001562 12 6 0.000000163 -0.000001381 0.000001428 13 6 -0.000000057 0.000000380 0.000000303 14 6 -0.000000012 0.000001034 -0.000002754 15 6 0.000000285 -0.000000938 -0.000001648 16 6 0.000000180 -0.000000850 0.000000085 17 6 -0.000000401 0.000001917 0.000000621 18 6 0.000000347 -0.000001259 -0.000001643 19 6 0.000000112 -0.000000613 0.000000164 20 6 -0.000000443 0.000002258 0.000000663 21 6 0.000000403 -0.000001745 0.000004061 22 6 0.000000566 -0.000002544 -0.000001867 23 6 -0.000000243 0.000000983 0.000000455 24 6 0.000000170 -0.000000316 -0.000001514 25 6 0.000000070 0.000000645 0.000005597 26 6 0.000000344 -0.000001157 -0.000001930 27 6 -0.000000166 0.000001377 -0.000000987 28 6 0.000000183 -0.000000352 -0.000001826 29 6 -0.000000320 0.000002128 -0.000000818 30 6 -0.000000173 0.000001260 -0.000001218 31 6 -0.000000381 0.000002110 -0.000001033 32 1 0.000000426 -0.000001440 -0.000001955 33 1 0.000000166 -0.000001421 0.000001593 34 1 0.000000427 -0.000002597 0.000001004 35 1 -0.000000233 0.000002007 -0.000002399 36 1 -0.000000116 0.000001483 -0.000002717 37 1 0.000000125 0.000000663 -0.000004031 38 1 -0.000000421 0.000001529 0.000001885 39 1 -0.000000587 0.000002906 0.000000765 40 1 0.000000304 -0.000001598 -0.000000029 41 1 -0.000000720 0.000003475 0.000000910 42 1 0.000000389 -0.000003142 0.000003383 43 1 0.000000829 -0.000003693 -0.000002006 44 1 -0.000000607 0.000001012 0.000006151 45 1 0.000000599 -0.000002409 -0.000002342 46 1 -0.000000342 0.000001971 -0.000000694 47 1 0.000000313 -0.000001002 -0.000002074 48 1 -0.000000613 0.000003395 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006151 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000052 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= 3.50D-11 DEPred=-7.13D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.49456214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25141 0.74859 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 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26362 A6 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 -0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 -0.00000 0.00000 1.79201 A9 1.87170 -0.00000 0.00000 -0.00000 0.00000 1.87170 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 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0.00000 0.00000 1.92512 A55 2.13961 -0.00000 -0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 0.00000 2.21843 A57 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A58 2.10973 -0.00000 0.00000 -0.00000 0.00000 2.10973 A59 2.25215 -0.00000 -0.00000 0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 -0.00000 0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 -0.00000 0.00000 0.00000 2.15746 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A70 2.09984 0.00000 -0.00000 0.00000 -0.00000 2.09984 A71 2.07702 0.00000 0.00000 -0.00000 0.00000 2.07702 A72 2.10563 -0.00000 -0.00000 0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 -0.00000 0.00000 2.07684 A74 2.10071 0.00000 0.00000 -0.00000 0.00000 2.10071 A75 2.08687 0.00000 -0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 -0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A79 2.10319 0.00000 -0.00000 0.00000 0.00000 2.10319 A80 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 -0.00000 0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D4 3.12656 -0.00000 -0.00000 -0.00000 -0.00000 3.12655 D5 -2.89925 -0.00000 -0.00000 -0.00000 -0.00000 -2.89925 D6 -0.82039 0.00000 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0.00000 -2.94473 D43 1.25803 0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 0.00000 0.00000 -2.91244 D47 1.25954 0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04227 D49 0.10069 0.00000 0.00000 0.00000 0.00000 0.10069 D50 1.18266 0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95757 0.00000 0.00000 0.00000 0.00000 -1.95757 D52 -0.93614 -0.00000 0.00000 0.00000 0.00000 -0.93614 D53 2.20682 -0.00000 0.00000 0.00000 0.00000 2.20682 D54 1.10635 0.00000 -0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 0.00000 -0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 0.00000 -0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 -0.00000 -0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 -0.00000 -0.00000 -0.00000 -0.00000 3.11955 D59 1.02710 -0.00000 -0.00000 -0.00000 -0.00000 1.02710 D60 -3.12855 0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D61 1.05354 0.00000 -0.00000 -0.00000 -0.00000 1.05354 D62 -1.03890 0.00000 -0.00000 -0.00000 -0.00000 -1.03891 D63 1.86193 0.00000 0.00000 -0.00000 0.00000 1.86193 D64 -1.28271 0.00000 0.00000 -0.00000 -0.00000 -1.28271 D65 -2.25689 0.00000 0.00000 -0.00000 0.00000 -2.25689 D66 0.88166 -0.00000 0.00000 -0.00000 -0.00000 0.88166 D67 -0.17296 0.00000 0.00000 -0.00000 0.00000 -0.17296 D68 2.96558 -0.00000 0.00000 -0.00000 -0.00000 2.96558 D69 0.00768 0.00000 -0.00000 0.00000 -0.00000 0.00768 D70 3.14054 -0.00000 -0.00000 0.00000 0.00000 3.14054 D71 -3.13522 0.00000 -0.00000 -0.00000 -0.00000 -3.13522 D72 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D73 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 0.00000 -0.00000 -0.00000 -0.00000 0.00758 D75 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D76 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D77 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D78 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D79 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D81 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D82 -3.13970 0.00000 -0.00000 0.00000 -0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 -0.00000 0.00000 3.13405 D84 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D85 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12657 0.00000 0.00000 0.00000 0.00000 -3.12657 D87 3.13887 0.00000 -0.00000 0.00000 -0.00000 3.13887 D88 0.00709 -0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95681 0.00000 0.00003 -0.00000 0.00003 -2.95678 D90 0.18486 0.00000 0.00003 -0.00000 0.00003 0.18489 D91 0.19302 0.00000 0.00003 -0.00000 0.00003 0.19305 D92 -2.94850 0.00000 0.00003 -0.00000 0.00003 -2.94847 D93 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 -0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 -0.00000 -0.00000 0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02122 0.00000 0.00000 -0.00000 0.00000 0.02122 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 -0.00000 0.00000 -3.12045 D105 3.13513 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D106 -0.00362 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D111 3.12428 0.00000 -0.00000 0.00000 -0.00000 3.12428 D112 -0.01073 -0.00000 -0.00000 0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.364306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551633 2.612939 2 9 0 -3.555111 -0.922839 1.741010 3 9 0 -6.939244 -0.986345 -1.489726 4 8 0 -0.783659 0.305924 -1.222760 5 7 0 -2.202683 2.004549 0.783925 6 7 0 1.568937 -1.037415 0.238782 7 7 0 -1.993820 2.742349 -0.325997 8 7 0 -3.828383 3.466514 0.764738 9 7 0 8.696029 0.782006 -1.730467 10 6 0 -1.506526 -0.179896 -0.117313 11 6 0 -0.867708 -1.538425 0.290341 12 6 0 -1.386811 0.833841 1.046068 13 6 0 -2.976338 -0.397629 -0.489753 14 6 0 -0.783176 -2.491302 -0.904687 15 6 0 0.498407 -1.350258 0.899351 16 6 0 -3.934561 -0.763555 0.453673 17 6 0 -3.420665 -0.238443 -1.802997 18 6 0 2.668661 -0.933042 1.066938 19 6 0 -5.270121 -0.967454 0.153941 20 6 0 -4.752568 -0.434073 -2.157543 21 6 0 -3.305281 2.438794 1.412676 22 6 0 2.415554 -1.174308 2.389864 23 6 0 -5.652251 -0.795299 -1.167894 24 6 0 3.973402 -0.574190 0.479865 25 6 0 -2.992482 3.607964 -0.292924 26 6 0 5.157645 -0.666590 1.223343 27 6 0 4.033539 -0.131482 -0.847809 28 6 0 6.374791 -0.316638 0.660816 29 6 0 5.246275 0.219475 -1.421650 30 6 0 6.420280 0.128601 -0.665930 31 6 0 7.680881 0.490529 -1.255564 32 1 0 -1.519934 -1.970049 1.056751 33 1 0 -0.342319 1.143737 1.130196 34 1 0 -1.717433 0.407326 1.992974 35 1 0 -0.124238 -2.073155 -1.666328 36 1 0 -1.773013 -2.650696 -1.338331 37 1 0 -0.383637 -3.455771 -0.584259 38 1 0 -1.025750 1.241073 -1.342308 39 1 0 -2.695427 0.037679 -2.559347 40 1 0 -5.980281 -1.247192 0.921798 41 1 0 -5.094450 -0.311508 -3.178042 42 1 0 -3.673209 1.985806 2.322834 43 1 0 3.094755 -1.143874 3.228894 44 1 0 -3.114166 4.364740 -1.054469 45 1 0 5.135021 -1.025691 2.246435 46 1 0 3.116527 -0.064289 -1.421099 47 1 0 7.289134 -0.391325 1.238463 48 1 0 5.289863 0.564273 -2.448642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531796 4.239663 6.295432 0.000000 5 N 4.975167 3.363730 6.045655 2.987598 0.000000 6 N 2.561260 5.340944 8.682136 3.078210 4.876048 7 N 5.885866 4.488179 6.301955 2.864409 1.349036 8 N 7.044479 4.504909 5.881158 4.817657 2.186460 9 N 9.345426 12.847104 15.736797 9.505204 11.251609 10 C 3.802647 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115368 6.351140 2.387083 3.818174 12 C 3.569608 2.875829 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140460 6.364302 2.815252 5.007902 15 C 1.744671 4.161981 7.820408 2.981609 4.308590 16 C 5.224516 1.351514 3.585325 3.725910 3.281900 17 C 6.219246 3.611988 3.610803 2.754417 3.634096 18 C 2.535090 6.260177 9.942395 4.323918 5.695571 19 C 6.535735 2.337101 2.342641 4.862627 4.317274 20 C 7.373149 4.107494 2.352134 4.144111 4.593585 21 C 5.819572 3.386856 5.775915 4.225309 1.341499 22 C 1.715362 6.011080 10.129106 5.047485 5.832006 23 C 7.479776 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641370 11.096621 5.128661 6.699729 25 C 7.008933 4.998161 6.173892 4.080068 2.086701 26 C 4.698798 8.731881 12.401520 6.498330 7.842353 27 C 4.972764 8.057037 11.024737 4.851527 6.790851 28 C 6.074041 10.006860 13.503216 7.428246 8.886851 29 C 6.290234 9.421873 12.245224 6.033832 7.971074 30 C 6.756131 10.315392 13.431255 7.227602 8.942972 31 C 8.189866 11.714289 14.696396 8.466616 10.204735 32 H 2.789600 2.388891 6.068042 3.304289 4.042030 33 H 3.266858 3.868574 7.410847 2.536359 2.078907 34 H 3.216426 2.282517 6.429528 3.350099 2.061162 35 H 4.400107 4.970319 6.903380 2.508308 5.191469 36 H 4.818937 3.955212 5.429818 3.119901 5.134189 37 H 3.892196 4.677699 7.063563 3.836412 5.915738 38 H 5.159640 4.537293 6.320801 0.973346 2.547338 39 H 6.418620 4.489401 4.494741 2.348036 3.910094 40 H 6.953093 2.580265 2.608275 5.832340 4.986289 41 H 8.325532 5.190410 2.590189 4.773601 5.424354 42 H 5.676763 2.968617 5.834063 4.872653 2.128624 43 H 2.451552 6.817871 11.089244 6.079576 6.629728 44 H 7.964946 5.997302 6.592024 4.683329 3.127457 45 H 4.424564 8.705425 12.639158 6.988511 8.072372 46 H 4.904320 7.432819 10.098190 3.922735 6.118514 47 H 6.775133 10.868887 14.499786 8.468398 9.800072 48 H 7.116335 9.899406 12.364263 6.201386 8.286261 6 7 8 9 10 6 N 0.000000 7 N 5.224829 0.000000 8 N 7.049331 2.253827 0.000000 9 N 7.614702 10.958484 13.049656 0.000000 10 C 3.212571 2.969936 4.411954 10.373989 0.000000 11 C 2.488154 4.469119 5.834386 10.046549 1.555593 12 C 3.590230 2.427638 3.601581 10.458274 1.547724 13 C 4.647538 3.294180 4.151064 11.797248 1.531818 14 C 2.992280 5.402929 6.896074 10.062395 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514496 4.082368 4.242820 12.910888 2.561648 17 C 5.450078 3.619742 4.526168 12.159805 2.551252 18 C 1.380626 6.098156 7.852324 6.862655 4.404755 19 C 6.839942 4.972637 4.702314 14.200879 3.854669 20 C 6.787328 4.588562 4.960688 13.510219 3.842386 21 C 6.100824 2.198877 1.322750 12.516219 3.526177 22 C 2.315741 6.492972 7.947642 7.762002 4.759990 23 C 7.360904 5.158280 5.022411 14.445675 4.320819 24 C 2.460518 6.874343 8.790693 5.387769 5.526454 25 C 6.532136 1.322009 1.355502 12.110898 4.072688 26 C 3.739745 8.072470 9.901593 4.831521 6.815086 27 C 2.841771 6.697780 8.795209 4.832428 5.588228 28 C 4.877895 8.964645 10.882453 3.509046 7.920816 29 C 4.226064 7.744955 9.882963 3.508934 6.889202 30 C 5.070861 8.817274 10.873066 2.595999 7.951754 31 C 6.474839 9.976705 12.058245 1.158023 9.281892 32 H 3.328664 4.933888 5.913579 10.941129 2.140853 33 H 3.033965 2.720940 4.204936 9.487148 2.159551 34 H 3.995584 3.302476 3.914499 11.065469 2.200596 35 H 2.751190 5.336751 7.093568 9.271093 2.809732 36 H 4.032194 5.491676 6.787319 11.024430 2.768890 37 H 3.215336 6.409063 7.848828 10.085281 3.494321 38 H 3.797862 2.055208 4.152948 9.740350 1.936727 39 H 5.212499 3.577057 4.908160 11.445800 2.724767 40 H 7.582955 5.776270 5.184048 15.051453 4.715226 41 H 7.523454 5.203278 5.605523 13.909298 4.717900 42 H 6.400253 3.226300 2.155050 13.071972 3.916517 43 H 3.358605 7.323496 8.675113 7.725190 5.770454 44 H 7.265482 2.101903 2.150913 12.360164 4.910854 45 H 4.092403 8.463800 10.134985 5.635983 7.100198 46 H 2.469255 5.932295 8.091738 5.651793 4.804773 47 H 5.842726 9.921729 11.777373 3.488640 8.902048 48 H 4.861373 7.893141 10.094118 3.487858 7.223557 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842067 4.493780 17 C 3.548183 3.661083 1.395485 3.583111 4.888552 18 C 3.670899 4.423705 5.880133 4.269737 2.216339 19 C 4.441379 4.372717 2.449588 4.855459 5.829073 20 C 4.722696 4.816539 2.436769 4.643050 6.144651 21 C 4.797882 2.528004 3.431142 6.003085 5.393372 22 C 3.914127 4.505156 6.161811 4.777071 2.434757 23 C 5.056731 5.074416 2.789001 5.162712 6.512455 24 C 4.939840 5.570908 7.019274 5.311999 3.585225 25 C 5.598230 3.473735 4.010458 6.515852 6.179950 26 C 6.159178 6.716593 8.316773 6.568975 4.720261 27 C 5.224663 5.822269 7.024060 5.364022 4.127365 28 C 7.354169 7.855856 9.421994 7.643065 5.971361 29 C 6.588013 7.103865 8.298229 6.630975 5.513017 30 C 7.537122 8.023650 9.412990 7.668811 6.301246 31 C 8.921035 9.361539 10.721549 8.980795 7.721405 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897710 4.203726 3.032336 35 H 2.160379 4.171548 3.510867 1.090479 2.737331 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227403 2.449601 2.686445 3.765763 3.750078 39 H 3.734351 3.917316 2.133454 3.576360 4.908109 40 H 5.159647 5.044414 3.426063 5.647456 6.479547 41 H 5.603601 5.735984 3.423553 5.339169 6.998870 42 H 4.941869 2.860904 3.751938 6.230063 5.527930 43 H 4.948928 5.362884 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797714 7.243014 7.037705 45 H 6.334190 6.887164 8.583433 6.863136 4.839232 46 H 4.579982 5.212831 6.172643 4.622203 3.727299 47 H 8.291493 8.764135 10.409932 8.611921 6.866478 48 H 7.059678 7.540798 8.549420 6.971523 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401576 4.185864 6.868537 4.128866 4.805670 22 C 6.651429 7.246888 1.368359 8.006981 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745735 1.475051 9.257623 9.116913 25 C 4.533773 4.154336 7.383664 5.130475 4.786729 26 C 9.125240 9.106560 2.508087 10.486774 10.473623 27 C 8.098395 7.515915 2.484280 9.394703 8.888343 28 C 10.321113 10.100863 3.778926 11.674093 11.479331 29 C 9.421832 8.687402 3.763702 10.699807 10.047165 30 C 10.453334 9.913215 4.266680 11.770259 11.286011 31 C 11.807316 11.138914 5.704640 13.108809 12.500364 32 H 2.765818 3.845698 4.315069 3.985494 4.810491 33 H 4.123063 4.471046 3.658281 5.449168 5.722675 34 H 2.942119 4.210393 4.678884 4.230089 5.210258 35 H 4.552804 3.775086 4.070736 5.569207 4.934503 36 H 3.383027 2.957978 5.335178 4.158118 3.802929 37 H 4.575412 4.589125 4.290354 5.533027 5.540166 38 H 3.962986 2.852510 4.917308 5.013086 4.166520 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334825 4.693991 7.093396 3.996996 5.205249 43 H 7.566887 8.281934 2.213609 8.913900 9.544527 44 H 5.408045 4.673706 8.124527 5.877133 5.189388 45 H 9.248785 9.498285 2.735457 10.613618 10.840177 46 H 7.329502 6.550653 2.673134 8.580928 7.912127 47 H 11.257255 11.134345 4.655282 12.619152 12.511486 48 H 9.760971 8.771231 4.633784 10.983300 10.096131 21 22 23 24 25 21 C 0.000000 22 C 6.836472 0.000000 23 C 4.756781 8.825574 0.000000 24 C 7.932681 2.536755 9.768172 0.000000 25 C 2.091380 7.701579 5.218110 8.161565 0.000000 26 C 9.016672 3.022848 11.071966 1.401331 9.327134 27 C 8.097802 3.766682 9.713786 1.400830 7.978491 28 C 10.092645 4.404629 12.174688 2.421930 10.200878 29 C 9.278355 4.948055 10.948608 2.421956 8.979587 30 C 10.210001 5.203199 12.118232 2.791769 10.042170 31 C 11.472184 6.616986 13.395277 4.229745 11.160903 32 H 4.769910 4.230657 4.837884 5.697189 5.924883 33 H 3.245937 3.816538 6.102168 4.690378 3.888578 34 H 2.642890 4.443047 5.188466 5.969796 4.134629 35 H 6.321154 4.869412 5.695637 4.862478 6.510620 36 H 5.984880 5.798557 4.303491 6.374872 6.461486 37 H 6.875293 4.678243 5.931024 5.331009 7.535735 38 H 3.771039 5.621899 5.057839 5.622012 3.251371 39 H 4.681264 7.217044 3.372359 7.354214 4.239321 40 H 4.580729 8.523531 2.163012 9.986192 5.828810 41 H 5.642692 9.388619 2.141469 9.781371 5.301362 42 H 1.081183 6.860309 4.882247 8.271685 3.152297 43 H 7.556098 1.079913 9.796089 2.941721 8.487498 44 H 3.135697 8.551157 5.751586 8.773872 1.080495 45 H 9.161687 2.727299 11.317065 2.161939 9.694090 46 H 7.452203 4.030751 8.802838 2.146602 7.216523 47 H 10.967295 5.068587 13.169404 3.406317 11.137822 48 H 9.607294 5.890285 11.100388 3.406659 9.083414 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805646 6.152133 8.075717 7.531140 8.391601 33 H 5.790990 4.968584 6.890034 6.212774 7.070312 34 H 7.000880 6.436928 8.233034 7.758103 8.565619 35 H 6.182792 4.661243 7.123084 5.844521 6.977051 36 H 7.650678 6.348473 8.708107 7.583879 8.677941 37 H 6.461638 5.534601 7.555178 6.775290 7.690753 38 H 6.961043 5.265439 7.823489 6.355175 7.558998 39 H 8.745025 6.945283 9.631398 8.024838 9.310714 40 H 11.157124 10.230001 12.392814 11.561938 12.577265 41 H 11.162604 9.422451 12.094641 10.502259 11.793787 42 H 9.285906 8.598247 10.441544 9.833528 10.689267 43 H 2.916428 4.304156 4.247114 5.302388 5.277117 44 H 9.946133 8.446799 10.719039 9.338897 10.440378 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395849 3.329840 0.000000 34 H 9.944256 2.562700 1.782589 0.000000 35 H 8.225636 3.061660 4.268080 4.699101 0.000000 36 H 9.962442 2.502749 4.747445 4.522409 1.777525 37 H 9.003354 2.488264 4.908823 4.831632 1.774765 38 H 8.739352 4.038688 2.567066 3.506802 3.449901 39 H 10.467697 4.299874 4.513669 4.670838 3.444432 40 H 13.942307 4.520556 6.127527 4.696459 6.455529 41 H 12.944044 5.784582 6.577340 6.217746 5.485589 42 H 11.998173 4.678498 3.636797 2.534850 6.706995 43 H 6.619229 5.166830 4.631542 5.204890 5.932005 44 H 11.470963 6.865011 4.778153 5.186414 7.124643 45 H 4.587409 6.826096 5.996137 7.005277 6.638276 46 H 4.600929 5.591819 4.464533 5.936791 3.820765 47 H 2.674192 8.951261 7.785064 9.073334 8.137841 48 H 2.673171 8.067460 6.698159 8.297878 6.072934 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800760 0.000000 39 H 3.093394 4.631365 2.391058 0.000000 40 H 4.977862 6.202295 5.988740 4.955757 0.000000 41 H 4.459627 6.229435 4.725965 2.502005 4.297544 42 H 6.205806 6.991655 4.582241 5.346677 4.211623 43 H 6.842896 5.655459 6.600184 8.272001 9.364275 44 H 7.148119 8.296824 3.768505 4.600375 6.604092 45 H 7.950605 6.661359 7.481470 9.248903 11.196145 46 H 5.532085 4.945059 4.343805 5.923243 9.467859 47 H 9.688505 8.460766 8.857901 10.691064 13.300758 48 H 7.839198 7.198977 6.447403 8.003399 11.901992 41 42 43 44 45 41 H 0.000000 42 H 6.128394 0.000000 43 H 10.430951 7.511403 0.000000 44 H 5.504397 4.168696 9.340382 0.000000 45 H 11.600736 9.309128 2.267571 10.392391 0.000000 46 H 8.400483 8.020003 4.773722 7.653251 4.295278 47 H 13.147815 11.269409 4.703293 11.666462 2.461429 48 H 10.446673 10.253019 6.322237 9.328181 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7548725891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3360 2949. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000748 -0.000003149 -0.000001960 2 9 0.000000467 -0.000002412 -0.000000225 3 9 -0.000000305 0.000001271 0.000000498 4 8 -0.000000301 0.000001396 0.000000651 5 7 -0.000000065 -0.000001166 0.000003142 6 7 -0.000000028 -0.000000224 -0.000001551 7 7 -0.000000264 0.000000213 0.000003886 8 7 -0.000000090 -0.000001342 0.000005237 9 7 -0.000000504 0.000002736 -0.000000935 10 6 -0.000000028 0.000000017 0.000000222 11 6 0.000000200 -0.000000448 -0.000001564 12 6 0.000000185 -0.000001418 0.000001432 13 6 -0.000000127 0.000000340 0.000000334 14 6 -0.000000019 0.000001044 -0.000002760 15 6 0.000000443 -0.000001049 -0.000001730 16 6 0.000000202 -0.000000861 0.000000098 17 6 -0.000000375 0.000001921 0.000000634 18 6 0.000000229 -0.000001155 -0.000001668 19 6 0.000000111 -0.000000608 0.000000143 20 6 -0.000000469 0.000002259 0.000000649 21 6 0.000000185 -0.000001960 0.000003855 22 6 0.000000605 -0.000002781 -0.000001751 23 6 -0.000000191 0.000000977 0.000000493 24 6 0.000000236 -0.000000296 -0.000001503 25 6 -0.000000344 0.000000189 0.000005228 26 6 0.000000422 -0.000001135 -0.000001863 27 6 -0.000000185 0.000001361 -0.000001087 28 6 0.000000156 -0.000000318 -0.000001853 29 6 -0.000000231 0.000002115 -0.000000806 30 6 -0.000000150 0.000001283 -0.000001245 31 6 -0.000000403 0.000002086 -0.000001045 32 1 0.000000384 -0.000001441 -0.000001939 33 1 0.000000184 -0.000001424 0.000001596 34 1 0.000000421 -0.000002594 0.000001002 35 1 -0.000000243 0.000001998 -0.000002389 36 1 -0.000000114 0.000001481 -0.000002723 37 1 0.000000120 0.000000668 -0.000004033 38 1 -0.000000404 0.000001542 0.000001873 39 1 -0.000000606 0.000002905 0.000000772 40 1 0.000000307 -0.000001603 -0.000000028 41 1 -0.000000719 0.000003481 0.000000904 42 1 0.000000392 -0.000003132 0.000003358 43 1 0.000000843 -0.000003732 -0.000002012 44 1 -0.000000580 0.000001029 0.000006169 45 1 0.000000583 -0.000002382 -0.000002340 46 1 -0.000000354 0.000001942 -0.000000697 47 1 0.000000302 -0.000000983 -0.000002056 48 1 -0.000000627 0.000003361 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000023 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= -2.00D-11 DEPred=-2.36D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.58340909D-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= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87170 -0.00000 0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13405 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.233457D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551632 2.612939 2 9 0 -3.555112 -0.922839 1.741009 3 9 0 -6.939243 -0.986343 -1.489728 4 8 0 -0.783658 0.305925 -1.222759 5 7 0 -2.202684 2.004549 0.783927 6 7 0 1.568937 -1.037416 0.238782 7 7 0 -1.993820 2.742350 -0.325994 8 7 0 -3.828385 3.466511 0.764739 9 7 0 8.696029 0.782005 -1.730469 10 6 0 -1.506525 -0.179896 -0.117312 11 6 0 -0.867708 -1.538425 0.290341 12 6 0 -1.386811 0.833840 1.046070 13 6 0 -2.976337 -0.397629 -0.489753 14 6 0 -0.783176 -2.491301 -0.904686 15 6 0 0.498407 -1.350258 0.899351 16 6 0 -3.934561 -0.763555 0.453673 17 6 0 -3.420663 -0.238442 -1.802997 18 6 0 2.668661 -0.933042 1.066938 19 6 0 -5.270121 -0.967453 0.153939 20 6 0 -4.752567 -0.434072 -2.157544 21 6 0 -3.305283 2.438791 1.412676 22 6 0 2.415554 -1.174307 2.389865 23 6 0 -5.652250 -0.795298 -1.167895 24 6 0 3.973402 -0.574190 0.479865 25 6 0 -2.992482 3.607964 -0.292921 26 6 0 5.157645 -0.666586 1.223344 27 6 0 4.033540 -0.131486 -0.847811 28 6 0 6.374790 -0.316634 0.660817 29 6 0 5.246275 0.219470 -1.421652 30 6 0 6.420280 0.128600 -0.665931 31 6 0 7.680881 0.490528 -1.255566 32 1 0 -1.519934 -1.970049 1.056752 33 1 0 -0.342320 1.143737 1.130198 34 1 0 -1.717434 0.407325 1.992975 35 1 0 -0.124239 -2.073155 -1.666328 36 1 0 -1.773014 -2.650695 -1.338331 37 1 0 -0.383637 -3.455771 -0.584259 38 1 0 -1.025749 1.241074 -1.342306 39 1 0 -2.695425 0.037681 -2.559347 40 1 0 -5.980282 -1.247191 0.921796 41 1 0 -5.094448 -0.311506 -3.178043 42 1 0 -3.673212 1.985802 2.322834 43 1 0 3.094755 -1.143874 3.228895 44 1 0 -3.114166 4.364741 -1.054465 45 1 0 5.135021 -1.025683 2.246437 46 1 0 3.116528 -0.064296 -1.421102 47 1 0 7.289134 -0.391319 1.238464 48 1 0 5.289864 0.564265 -2.448645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531795 4.239663 6.295432 0.000000 5 N 4.975166 3.363728 6.045654 2.987598 0.000000 6 N 2.561260 5.340944 8.682136 3.078209 4.876049 7 N 5.885865 4.488178 6.301955 2.864410 1.349036 8 N 7.044478 4.504906 5.881154 4.817657 2.186460 9 N 9.345426 12.847105 15.736796 9.505203 11.251611 10 C 3.802647 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115368 6.351140 2.387083 3.818174 12 C 3.569607 2.875829 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140460 6.364302 2.815253 5.007902 15 C 1.744671 4.161982 7.820408 2.981608 4.308590 16 C 5.224517 1.351514 3.585325 3.725909 3.281899 17 C 6.219246 3.611988 3.610803 2.754417 3.634096 18 C 2.535090 6.260178 9.942395 4.323917 5.695572 19 C 6.535736 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593585 21 C 5.819571 3.386853 5.775912 4.225308 1.341499 22 C 1.715362 6.011081 10.129107 5.047484 5.832005 23 C 7.479776 3.588312 1.340308 4.991883 4.852655 24 C 3.981172 7.641371 11.096621 5.128660 6.699730 25 C 7.008932 4.998159 6.173890 4.080069 2.086701 26 C 4.698799 8.731882 12.401520 6.498329 7.842352 27 C 4.972765 8.057038 11.024736 4.851527 6.790854 28 C 6.074041 10.006860 13.503216 7.428245 8.886850 29 C 6.290234 9.421874 12.245223 6.033832 7.971077 30 C 6.756131 10.315392 13.431254 7.227601 8.942973 31 C 8.189866 11.714290 14.696394 8.466615 10.204736 32 H 2.789600 2.388892 6.068043 3.304289 4.042030 33 H 3.266857 3.868573 7.410847 2.536359 2.078907 34 H 3.216426 2.282517 6.429528 3.350099 2.061162 35 H 4.400107 4.970319 6.903378 2.508308 5.191469 36 H 4.818938 3.955211 5.429817 3.119902 5.134189 37 H 3.892197 4.677699 7.063563 3.836412 5.915738 38 H 5.159639 4.537293 6.320801 0.973346 2.547339 39 H 6.418619 4.489401 4.494741 2.348036 3.910095 40 H 6.953095 2.580265 2.608275 5.832340 4.986288 41 H 8.325532 5.190410 2.590189 4.773601 5.424354 42 H 5.676763 2.968612 5.834058 4.872652 2.128624 43 H 2.451552 6.817873 11.089244 6.079574 6.629728 44 H 7.964945 5.997300 6.592023 4.683329 3.127458 45 H 4.424564 8.705425 12.639158 6.988509 8.072369 46 H 4.904320 7.432820 10.098189 3.922736 6.118520 47 H 6.775133 10.868888 14.499786 8.468396 9.800070 48 H 7.116335 9.899407 12.364261 6.201387 8.286266 6 7 8 9 10 6 N 0.000000 7 N 5.224829 0.000000 8 N 7.049332 2.253827 0.000000 9 N 7.614702 10.958484 13.049659 0.000000 10 C 3.212571 2.969937 4.411953 10.373989 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590231 2.427638 3.601581 10.458275 1.547724 13 C 4.647538 3.294180 4.151062 11.797247 1.531818 14 C 2.992280 5.402930 6.896072 10.062394 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514496 4.082367 4.242817 12.910888 2.561648 17 C 5.450077 3.619743 4.526166 12.159803 2.551252 18 C 1.380626 6.098156 7.852325 6.862655 4.404754 19 C 6.839942 4.972637 4.702310 14.200878 3.854669 20 C 6.787327 4.588563 4.960685 13.510217 3.842386 21 C 6.100825 2.198877 1.322750 12.516222 3.526176 22 C 2.315741 6.492971 7.947642 7.762002 4.759989 23 C 7.360904 5.158281 5.022407 14.445674 4.320819 24 C 2.460518 6.874343 8.790694 5.387768 5.526454 25 C 6.532136 1.322009 1.355502 12.110899 4.072688 26 C 3.739746 8.072468 9.901593 4.831520 6.815085 27 C 2.841771 6.697783 8.795213 4.832428 5.588228 28 C 4.877896 8.964643 10.882453 3.509046 7.920816 29 C 4.226064 7.744958 9.882967 3.508934 6.889202 30 C 5.070861 8.817274 10.873068 2.595999 7.951754 31 C 6.474839 9.976705 12.058247 1.158023 9.281892 32 H 3.328664 4.933888 5.913578 10.941129 2.140853 33 H 3.033966 2.720940 4.204937 9.487150 2.159551 34 H 3.995585 3.302476 3.914499 11.065470 2.200596 35 H 2.751190 5.336751 7.093567 9.271093 2.809732 36 H 4.032194 5.491677 6.787317 11.024430 2.768890 37 H 3.215336 6.409064 7.848827 10.085280 3.494321 38 H 3.797861 2.055209 4.152948 9.740348 1.936727 39 H 5.212498 3.577059 4.908159 11.445798 2.724767 40 H 7.582956 5.776270 5.184044 15.051453 4.715226 41 H 7.523453 5.203279 5.605521 13.909296 4.717900 42 H 6.400253 3.226300 2.155049 13.071975 3.916515 43 H 3.358605 7.323494 8.675113 7.725190 5.770454 44 H 7.265482 2.101903 2.150913 12.360165 4.910854 45 H 4.092404 8.463796 10.134983 5.635982 7.100197 46 H 2.469254 5.932300 8.091744 5.651793 4.804774 47 H 5.842727 9.921726 11.777372 3.488639 8.902047 48 H 4.861372 7.893146 10.094124 3.487858 7.223558 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842066 4.493780 17 C 3.548183 3.661083 1.395485 3.583110 4.888552 18 C 3.670899 4.423705 5.880133 4.269737 2.216339 19 C 4.441379 4.372716 2.449588 4.855458 5.829073 20 C 4.722696 4.816539 2.436769 4.643049 6.144651 21 C 4.797880 2.528004 3.431140 6.003083 5.393372 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056731 5.074416 2.789001 5.162711 6.512456 24 C 4.939840 5.570909 7.019274 5.311999 3.585225 25 C 5.598229 3.473735 4.010458 6.515852 6.179950 26 C 6.159178 6.716592 8.316772 6.568976 4.720262 27 C 5.224663 5.822271 7.024060 5.364020 4.127365 28 C 7.354170 7.855856 9.421993 7.643066 5.971361 29 C 6.588013 7.103868 8.298229 6.630974 5.513017 30 C 7.537122 8.023651 9.412989 7.668811 6.301246 31 C 8.921034 9.361540 10.721548 8.980795 7.721404 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189107 2.641993 34 H 2.721569 1.089888 2.897710 4.203726 3.032336 35 H 2.160379 4.171548 3.510867 1.090479 2.737331 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449601 2.686445 3.765764 3.750077 39 H 3.734351 3.917316 2.133454 3.576359 4.908109 40 H 5.159647 5.044413 3.426063 5.647455 6.479548 41 H 5.603601 5.735984 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751936 6.230060 5.527930 43 H 4.948928 5.362883 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037705 45 H 6.334190 6.887162 8.583432 6.863138 4.839232 46 H 4.579982 5.212835 6.172644 4.622200 3.727299 47 H 8.291493 8.764134 10.409931 8.611922 6.866478 48 H 7.059677 7.540802 8.549420 6.971521 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401573 4.185862 6.868538 4.128862 4.805668 22 C 6.651430 7.246887 1.368360 8.006981 8.521081 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745734 1.475051 9.257624 9.116912 25 C 4.533772 4.154335 7.383664 5.130473 4.786728 26 C 9.125240 9.106559 2.508087 10.486775 10.473622 27 C 8.098395 7.515914 2.484280 9.394703 8.888342 28 C 10.321113 10.100862 3.778926 11.674093 11.479330 29 C 9.421833 8.687401 3.763702 10.699806 10.047163 30 C 10.453334 9.913214 4.266680 11.770259 11.286009 31 C 11.807316 11.138912 5.704640 13.108808 12.500363 32 H 2.765819 3.845699 4.315069 3.985495 4.810492 33 H 4.123063 4.471046 3.658281 5.449168 5.722675 34 H 2.942119 4.210393 4.678884 4.230089 5.210258 35 H 4.552803 3.775085 4.070736 5.569206 4.934502 36 H 3.383026 2.957978 5.335178 4.158116 3.802929 37 H 4.575412 4.589125 4.290354 5.533027 5.540166 38 H 3.962986 2.852510 4.917307 5.013086 4.166520 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334821 4.693988 7.093397 3.996991 5.205245 43 H 7.566888 8.281934 2.213609 8.913901 9.544527 44 H 5.408044 4.673706 8.124527 5.877131 5.189387 45 H 9.248785 9.498284 2.735458 10.613619 10.840177 46 H 7.329502 6.550652 2.673134 8.580928 7.912126 47 H 11.257254 11.134344 4.655282 12.619152 12.511484 48 H 9.760971 8.771230 4.633784 10.983300 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756777 8.825575 0.000000 24 C 7.932683 2.536756 9.768172 0.000000 25 C 2.091380 7.701579 5.218108 8.161566 0.000000 26 C 9.016672 3.022848 11.071965 1.401331 9.327133 27 C 8.097806 3.766682 9.713785 1.400830 7.978495 28 C 10.092645 4.404629 12.174687 2.421930 10.200876 29 C 9.278360 4.948056 10.948607 2.421956 8.979591 30 C 10.210004 5.203199 12.118231 2.791769 10.042171 31 C 11.472186 6.616986 13.395276 4.229745 11.160904 32 H 4.769908 4.230657 4.837885 5.697189 5.924883 33 H 3.245938 3.816538 6.102168 4.690380 3.888578 34 H 2.642890 4.443048 5.188466 5.969798 4.134629 35 H 6.321153 4.869412 5.695636 4.862478 6.510620 36 H 5.984878 5.798557 4.303490 6.374873 6.461486 37 H 6.875292 4.678243 5.931023 5.331009 7.535735 38 H 3.771039 5.621898 5.057839 5.622011 3.251371 39 H 4.681263 7.217043 3.372359 7.354213 4.239322 40 H 4.580725 8.523532 2.163012 9.986193 5.828808 41 H 5.642690 9.388618 2.141469 9.781370 5.301361 42 H 1.081183 6.860311 4.882243 8.271687 3.152297 43 H 7.556099 1.079913 9.796090 2.941721 8.487497 44 H 3.135697 8.551156 5.751585 8.773872 1.080495 45 H 9.161685 2.727299 11.317065 2.161939 9.694087 46 H 7.452209 4.030751 8.802838 2.146602 7.216529 47 H 10.967294 5.068587 13.169403 3.406316 11.137819 48 H 9.607300 5.890286 11.100387 3.406659 9.083419 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152133 8.075718 7.531140 8.391601 33 H 5.790989 4.968587 6.890034 6.212777 7.070314 34 H 7.000880 6.436931 8.233034 7.758106 8.565620 35 H 6.182793 4.661241 7.123085 5.844520 6.977051 36 H 7.650679 6.348471 8.708108 7.583878 8.677941 37 H 6.461639 5.534598 7.555179 6.775289 7.690752 38 H 6.961041 5.265440 7.823486 6.355176 7.558997 39 H 8.745024 6.945282 9.631396 8.024836 9.310712 40 H 11.157125 10.230001 12.392814 11.561938 12.577265 41 H 11.162603 9.422450 12.094639 10.502257 11.793785 42 H 9.285907 8.598251 10.441545 9.833532 10.689270 43 H 2.916427 4.304157 4.247114 5.302389 5.277118 44 H 9.946131 8.446802 10.719037 9.338901 10.440378 45 H 1.084519 3.404000 2.134004 3.875263 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395850 3.329840 0.000000 34 H 9.944257 2.562699 1.782589 0.000000 35 H 8.225636 3.061660 4.268081 4.699101 0.000000 36 H 9.962442 2.502748 4.747446 4.522408 1.777525 37 H 9.003353 2.488264 4.908824 4.831631 1.774765 38 H 8.739351 4.038688 2.567066 3.506802 3.449901 39 H 10.467695 4.299875 4.513669 4.670839 3.444431 40 H 13.942307 4.520557 6.127527 4.696458 6.455528 41 H 12.944042 5.784583 6.577340 6.217746 5.485587 42 H 11.998176 4.678496 3.636798 2.534850 6.706993 43 H 6.619229 5.166830 4.631542 5.204890 5.932006 44 H 11.470964 6.865010 4.778153 5.186414 7.124643 45 H 4.587409 6.826097 5.996135 7.005276 6.638278 46 H 4.600929 5.591818 4.464539 5.936795 3.820761 47 H 2.674192 8.951261 7.785062 9.073333 8.137842 48 H 2.673170 8.067459 6.698164 8.297881 6.072932 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962863 4.800760 0.000000 39 H 3.093394 4.631365 2.391058 0.000000 40 H 4.977861 6.202295 5.988740 4.955757 0.000000 41 H 4.459627 6.229435 4.725965 2.502005 4.297544 42 H 6.205803 6.991653 4.582241 5.346675 4.211617 43 H 6.842897 5.655459 6.600182 8.272001 9.364277 44 H 7.148119 8.296824 3.768505 4.600376 6.604090 45 H 7.950608 6.661362 7.481467 9.248901 11.196146 46 H 5.532082 4.945054 4.343807 5.923242 9.467859 47 H 9.688507 8.460768 8.857898 10.691062 13.300759 48 H 7.839196 7.198974 6.447404 8.003398 11.901992 41 42 43 44 45 41 H 0.000000 42 H 6.128391 0.000000 43 H 10.430951 7.511405 0.000000 44 H 5.504397 4.168696 9.340381 0.000000 45 H 11.600735 9.309127 2.267570 10.392387 0.000000 46 H 8.400481 8.020008 4.773723 7.653257 4.295279 47 H 13.147814 11.269409 4.703293 11.666459 2.461429 48 H 10.446671 10.253024 6.322238 9.328187 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549643682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3131 2891. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000727 -0.000003206 -0.000001993 2 9 0.000000466 -0.000002415 -0.000000215 3 9 -0.000000294 0.000001267 0.000000515 4 8 -0.000000316 0.000001416 0.000000655 5 7 -0.000000024 -0.000001190 0.000003130 6 7 0.000000071 -0.000000240 -0.000001521 7 7 -0.000000309 0.000000113 0.000003811 8 7 -0.000000030 -0.000001240 0.000005241 9 7 -0.000000445 0.000002760 -0.000000960 10 6 -0.000000000 -0.000000004 0.000000255 11 6 0.000000172 -0.000000450 -0.000001549 12 6 0.000000191 -0.000001403 0.000001433 13 6 -0.000000117 0.000000358 0.000000310 14 6 -0.000000025 0.000001022 -0.000002757 15 6 0.000000365 -0.000001031 -0.000001680 16 6 0.000000179 -0.000000878 0.000000101 17 6 -0.000000386 0.000001930 0.000000624 18 6 0.000000248 -0.000001147 -0.000001662 19 6 0.000000108 -0.000000606 0.000000149 20 6 -0.000000476 0.000002257 0.000000665 21 6 0.000000206 -0.000001924 0.000003860 22 6 0.000000627 -0.000002740 -0.000001819 23 6 -0.000000200 0.000000978 0.000000463 24 6 0.000000181 -0.000000308 -0.000001518 25 6 -0.000000421 0.000000182 0.000005280 26 6 0.000000452 -0.000001180 -0.000001877 27 6 -0.000000189 0.000001411 -0.000001083 28 6 0.000000187 -0.000000349 -0.000001922 29 6 -0.000000220 0.000002163 -0.000000737 30 6 -0.000000120 0.000001288 -0.000001242 31 6 -0.000000507 0.000002049 -0.000000997 32 1 0.000000401 -0.000001429 -0.000001962 33 1 0.000000166 -0.000001424 0.000001588 34 1 0.000000430 -0.000002585 0.000001000 35 1 -0.000000232 0.000002006 -0.000002398 36 1 -0.000000109 0.000001479 -0.000002722 37 1 0.000000123 0.000000663 -0.000004032 38 1 -0.000000411 0.000001542 0.000001861 39 1 -0.000000599 0.000002900 0.000000777 40 1 0.000000307 -0.000001602 -0.000000028 41 1 -0.000000721 0.000003475 0.000000908 42 1 0.000000400 -0.000003123 0.000003388 43 1 0.000000851 -0.000003727 -0.000002015 44 1 -0.000000574 0.000001016 0.000006162 45 1 0.000000578 -0.000002434 -0.000002343 46 1 -0.000000357 0.000001984 -0.000000670 47 1 0.000000289 -0.000001031 -0.000002074 48 1 -0.000000645 0.000003407 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001694 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 0.000000073 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 Trust test= 0.00D+00 RLast= 8.96D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.45410853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02077 0.97923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 -0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 -0.00000 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3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D120 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.958746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551632 2.612939 2 9 0 -3.555112 -0.922838 1.741010 3 9 0 -6.939243 -0.986344 -1.489728 4 8 0 -0.783658 0.305925 -1.222760 5 7 0 -2.202684 2.004549 0.783926 6 7 0 1.568937 -1.037416 0.238782 7 7 0 -1.993820 2.742349 -0.325996 8 7 0 -3.828384 3.466512 0.764738 9 7 0 8.696029 0.782006 -1.730468 10 6 0 -1.506525 -0.179896 -0.117313 11 6 0 -0.867708 -1.538425 0.290341 12 6 0 -1.386811 0.833841 1.046069 13 6 0 -2.976337 -0.397629 -0.489753 14 6 0 -0.783176 -2.491302 -0.904686 15 6 0 0.498407 -1.350258 0.899352 16 6 0 -3.934561 -0.763554 0.453673 17 6 0 -3.420664 -0.238443 -1.802997 18 6 0 2.668661 -0.933042 1.066938 19 6 0 -5.270121 -0.967453 0.153940 20 6 0 -4.752567 -0.434073 -2.157544 21 6 0 -3.305282 2.438792 1.412676 22 6 0 2.415554 -1.174307 2.389865 23 6 0 -5.652250 -0.795298 -1.167895 24 6 0 3.973402 -0.574190 0.479865 25 6 0 -2.992482 3.607963 -0.292922 26 6 0 5.157645 -0.666589 1.223343 27 6 0 4.033539 -0.131482 -0.847809 28 6 0 6.374791 -0.316638 0.660816 29 6 0 5.246275 0.219474 -1.421650 30 6 0 6.420280 0.128601 -0.665931 31 6 0 7.680881 0.490529 -1.255565 32 1 0 -1.519934 -1.970048 1.056752 33 1 0 -0.342319 1.143738 1.130197 34 1 0 -1.717433 0.407326 1.992974 35 1 0 -0.124239 -2.073156 -1.666328 36 1 0 -1.773014 -2.650696 -1.338330 37 1 0 -0.383637 -3.455772 -0.584258 38 1 0 -1.025749 1.241073 -1.342307 39 1 0 -2.695425 0.037679 -2.559347 40 1 0 -5.980282 -1.247190 0.921796 41 1 0 -5.094448 -0.311508 -3.178043 42 1 0 -3.673211 1.985804 2.322834 43 1 0 3.094755 -1.143873 3.228895 44 1 0 -3.114166 4.364740 -1.054467 45 1 0 5.135021 -1.025690 2.246435 46 1 0 3.116527 -0.064290 -1.421100 47 1 0 7.289134 -0.391325 1.238462 48 1 0 5.289863 0.564272 -2.448643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.739895 4.679107 0.000000 4 O 4.531795 4.239663 6.295432 0.000000 5 N 4.975166 3.363728 6.045654 2.987598 0.000000 6 N 2.561260 5.340944 8.682136 3.078209 4.876049 7 N 5.885865 4.488178 6.301954 2.864410 1.349036 8 N 7.044478 4.504906 5.881155 4.817657 2.186460 9 N 9.345426 12.847104 15.736796 9.505203 11.251610 10 C 3.802647 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115369 6.351140 2.387083 3.818174 12 C 3.569607 2.875829 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140460 6.364302 2.815253 5.007902 15 C 1.744671 4.161982 7.820408 2.981608 4.308590 16 C 5.224517 1.351514 3.585325 3.725909 3.281899 17 C 6.219246 3.611988 3.610803 2.754417 3.634097 18 C 2.535090 6.260178 9.942395 4.323917 5.695572 19 C 6.535736 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593585 21 C 5.819571 3.386853 5.775913 4.225309 1.341499 22 C 1.715362 6.011081 10.129107 5.047484 5.832005 23 C 7.479776 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641371 11.096621 5.128660 6.699730 25 C 7.008932 4.998159 6.173890 4.080069 2.086701 26 C 4.698799 8.731882 12.401520 6.498329 7.842353 27 C 4.972764 8.057037 11.024736 4.851526 6.790852 28 C 6.074041 10.006860 13.503216 7.428245 8.886851 29 C 6.290234 9.421873 12.245223 6.033831 7.971075 30 C 6.756131 10.315392 13.431254 7.227601 8.942973 31 C 8.189866 11.714290 14.696394 8.466615 10.204735 32 H 2.789600 2.388892 6.068043 3.304290 4.042030 33 H 3.266857 3.868573 7.410847 2.536359 2.078907 34 H 3.216426 2.282517 6.429528 3.350099 2.061162 35 H 4.400107 4.970319 6.903378 2.508308 5.191469 36 H 4.818938 3.955212 5.429817 3.119902 5.134189 37 H 3.892197 4.677700 7.063563 3.836412 5.915738 38 H 5.159639 4.537293 6.320801 0.973346 2.547339 39 H 6.418619 4.489401 4.494741 2.348036 3.910095 40 H 6.953095 2.580265 2.608275 5.832339 4.986288 41 H 8.325532 5.190410 2.590189 4.773601 5.424354 42 H 5.676763 2.968613 5.834060 4.872653 2.128624 43 H 2.451552 6.817873 11.089244 6.079575 6.629728 44 H 7.964945 5.997300 6.592023 4.683329 3.127458 45 H 4.424564 8.705426 12.639158 6.988510 8.072372 46 H 4.904320 7.432819 10.098189 3.922734 6.118516 47 H 6.775133 10.868888 14.499786 8.468397 9.800072 48 H 7.116335 9.899407 12.364261 6.201386 8.286262 6 7 8 9 10 6 N 0.000000 7 N 5.224829 0.000000 8 N 7.049331 2.253827 0.000000 9 N 7.614702 10.958484 13.049657 0.000000 10 C 3.212571 2.969937 4.411954 10.373989 0.000000 11 C 2.488154 4.469120 5.834385 10.046549 1.555593 12 C 3.590231 2.427638 3.601581 10.458274 1.547724 13 C 4.647538 3.294180 4.151062 11.797247 1.531818 14 C 2.992280 5.402930 6.896073 10.062395 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514496 4.082367 4.242817 12.910888 2.561648 17 C 5.450077 3.619743 4.526168 12.159803 2.551252 18 C 1.380626 6.098156 7.852325 6.862655 4.404754 19 C 6.839942 4.972637 4.702311 14.200878 3.854669 20 C 6.787327 4.588563 4.960687 13.510217 3.842386 21 C 6.100825 2.198877 1.322750 12.516220 3.526177 22 C 2.315741 6.492972 7.947642 7.762001 4.759989 23 C 7.360904 5.158280 5.022408 14.445674 4.320819 24 C 2.460518 6.874343 8.790694 5.387768 5.526454 25 C 6.532136 1.322009 1.355502 12.110899 4.072688 26 C 3.739746 8.072470 9.901594 4.831520 6.815086 27 C 2.841771 6.697781 8.795210 4.832428 5.588227 28 C 4.877895 8.964644 10.882454 3.509046 7.920816 29 C 4.226065 7.744955 9.882964 3.508934 6.889202 30 C 5.070861 8.817274 10.873067 2.595999 7.951754 31 C 6.474839 9.976705 12.058245 1.158023 9.281892 32 H 3.328664 4.933888 5.913578 10.941129 2.140853 33 H 3.033966 2.720940 4.204937 9.487149 2.159551 34 H 3.995585 3.302476 3.914499 11.065469 2.200596 35 H 2.751190 5.336751 7.093567 9.271094 2.809732 36 H 4.032194 5.491677 6.787318 11.024431 2.768890 37 H 3.215336 6.409064 7.848827 10.085281 3.494321 38 H 3.797861 2.055208 4.152949 9.740348 1.936727 39 H 5.212498 3.577059 4.908160 11.445798 2.724767 40 H 7.582956 5.776269 5.184045 15.051453 4.715226 41 H 7.523453 5.203279 5.605522 13.909296 4.717900 42 H 6.400253 3.226300 2.155049 13.071973 3.916516 43 H 3.358605 7.323495 8.675113 7.725190 5.770454 44 H 7.265483 2.101903 2.150913 12.360165 4.910854 45 H 4.092403 8.463800 10.134986 5.635982 7.100198 46 H 2.469255 5.932295 8.091739 5.651793 4.804773 47 H 5.842726 9.921728 11.777374 3.488639 8.902048 48 H 4.861373 7.893142 10.094119 3.487858 7.223557 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842067 4.493780 17 C 3.548183 3.661083 1.395485 3.583110 4.888552 18 C 3.670899 4.423705 5.880133 4.269737 2.216339 19 C 4.441379 4.372716 2.449588 4.855458 5.829073 20 C 4.722696 4.816539 2.436769 4.643049 6.144651 21 C 4.797881 2.528004 3.431141 6.003084 5.393372 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056731 5.074416 2.789001 5.162711 6.512455 24 C 4.939840 5.570908 7.019274 5.311999 3.585225 25 C 5.598230 3.473735 4.010458 6.515852 6.179950 26 C 6.159178 6.716593 8.316773 6.568975 4.720262 27 C 5.224663 5.822269 7.024059 5.364022 4.127365 28 C 7.354170 7.855856 9.421993 7.643065 5.971361 29 C 6.588013 7.103866 8.298228 6.630976 5.513017 30 C 7.537122 8.023651 9.412989 7.668812 6.301246 31 C 8.921035 9.361539 10.721548 8.980796 7.721404 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189107 2.641993 34 H 2.721569 1.089888 2.897710 4.203726 3.032336 35 H 2.160379 4.171548 3.510867 1.090479 2.737331 36 H 2.170091 4.239871 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722552 38 H 3.227402 2.449601 2.686445 3.765764 3.750078 39 H 3.734351 3.917316 2.133454 3.576359 4.908108 40 H 5.159647 5.044413 3.426063 5.647456 6.479548 41 H 5.603601 5.735985 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751937 6.230061 5.527930 43 H 4.948928 5.362883 7.158449 5.825839 3.494337 44 H 6.457743 4.456822 4.797714 7.243015 7.037705 45 H 6.334190 6.887164 8.583433 6.863136 4.839232 46 H 4.579982 5.212832 6.172643 4.622203 3.727299 47 H 8.291493 8.764135 10.409931 8.611921 6.866478 48 H 7.059678 7.540799 8.549419 6.971523 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633805 6.767487 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401574 4.185864 6.868537 4.128863 4.805669 22 C 6.651430 7.246887 1.368360 8.006981 8.521081 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745734 1.475051 9.257624 9.116912 25 C 4.533772 4.154336 7.383664 5.130473 4.786729 26 C 9.125240 9.106559 2.508087 10.486775 10.473622 27 C 8.098395 7.515914 2.484280 9.394703 8.888342 28 C 10.321113 10.100862 3.778926 11.674093 11.479330 29 C 9.421832 8.687401 3.763702 10.699806 10.047163 30 C 10.453333 9.913214 4.266680 11.770259 11.286009 31 C 11.807316 11.138912 5.704640 13.108808 12.500363 32 H 2.765819 3.845699 4.315069 3.985495 4.810492 33 H 4.123063 4.471046 3.658281 5.449168 5.722675 34 H 2.942119 4.210393 4.678884 4.230089 5.210258 35 H 4.552803 3.775085 4.070736 5.569206 4.934502 36 H 3.383026 2.957978 5.335178 4.158117 3.802928 37 H 4.575412 4.589124 4.290354 5.533027 5.540166 38 H 3.962986 2.852510 4.917307 5.013086 4.166520 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153605 3.872172 8.655863 1.082675 3.413324 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334822 4.693990 7.093397 3.996993 5.205247 43 H 7.566888 8.281934 2.213609 8.913901 9.544527 44 H 5.408044 4.673706 8.124528 5.877131 5.189388 45 H 9.248786 9.498284 2.735458 10.613619 10.840177 46 H 7.329501 6.550652 2.673134 8.580928 7.912125 47 H 11.257255 11.134344 4.655282 12.619152 12.511485 48 H 9.760971 8.771230 4.633784 10.983299 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836472 0.000000 23 C 4.756779 8.825575 0.000000 24 C 7.932682 2.536755 9.768172 0.000000 25 C 2.091380 7.701579 5.218108 8.161565 0.000000 26 C 9.016673 3.022848 11.071965 1.401331 9.327134 27 C 8.097803 3.766682 9.713785 1.400830 7.978492 28 C 10.092646 4.404630 12.174687 2.421930 10.200878 29 C 9.278357 4.948055 10.948607 2.421956 8.979588 30 C 10.210002 5.203199 12.118231 2.791769 10.042170 31 C 11.472185 6.616986 13.395276 4.229745 11.160903 32 H 4.769909 4.230657 4.837885 5.697189 5.924883 33 H 3.245938 3.816538 6.102168 4.690379 3.888578 34 H 2.642890 4.443047 5.188466 5.969797 4.134629 35 H 6.321153 4.869412 5.695636 4.862478 6.510620 36 H 5.984879 5.798557 4.303490 6.374873 6.461486 37 H 6.875292 4.678243 5.931023 5.331009 7.535735 38 H 3.771039 5.621898 5.057839 5.622011 3.251372 39 H 4.681264 7.217043 3.372359 7.354213 4.239322 40 H 4.580726 8.523532 2.163012 9.986193 5.828808 41 H 5.642691 9.388618 2.141469 9.781370 5.301362 42 H 1.081183 6.860310 4.882245 8.271686 3.152297 43 H 7.556098 1.079913 9.796089 2.941721 8.487497 44 H 3.135697 8.551156 5.751585 8.773872 1.080495 45 H 9.161688 2.727299 11.317065 2.161939 9.694091 46 H 7.452204 4.030751 8.802837 2.146602 7.216524 47 H 10.967296 5.068587 13.169403 3.406316 11.137822 48 H 9.607295 5.890285 11.100386 3.406659 9.083415 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805646 6.152134 8.075718 7.531140 8.391601 33 H 5.790990 4.968585 6.890035 6.212775 7.070313 34 H 7.000881 6.436929 8.233035 7.758104 8.565619 35 H 6.182792 4.661243 7.123085 5.844522 6.977051 36 H 7.650678 6.348473 8.708107 7.583880 8.677942 37 H 6.461638 5.534601 7.555178 6.775291 7.690753 38 H 6.961042 5.265438 7.823487 6.355175 7.558996 39 H 8.745024 6.945282 9.631396 8.024836 9.310712 40 H 11.157125 10.230001 12.392815 11.561938 12.577265 41 H 11.162603 9.422450 12.094639 10.502257 11.793785 42 H 9.285908 8.598248 10.441545 9.833529 10.689269 43 H 2.916428 4.304157 4.247114 5.302388 5.277117 44 H 9.946133 8.446799 10.719039 9.338898 10.440378 45 H 1.084519 3.404000 2.134004 3.875263 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395849 3.329840 0.000000 34 H 9.944257 2.562699 1.782589 0.000000 35 H 8.225636 3.061660 4.268080 4.699101 0.000000 36 H 9.962443 2.502748 4.747446 4.522408 1.777525 37 H 9.003354 2.488264 4.908823 4.831631 1.774765 38 H 8.739351 4.038688 2.567066 3.506802 3.449901 39 H 10.467695 4.299874 4.513669 4.670839 3.444431 40 H 13.942307 4.520557 6.127527 4.696458 6.455528 41 H 12.944042 5.784583 6.577340 6.217746 5.485587 42 H 11.998174 4.678497 3.636797 2.534850 6.706994 43 H 6.619229 5.166830 4.631541 5.204890 5.932006 44 H 11.470963 6.865010 4.778153 5.186414 7.124643 45 H 4.587409 6.826096 5.996137 7.005277 6.638276 46 H 4.600929 5.591819 4.464534 5.936792 3.820765 47 H 2.674192 8.951261 7.785064 9.073334 8.137841 48 H 2.673170 8.067460 6.698160 8.297879 6.072934 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962863 4.800760 0.000000 39 H 3.093394 4.631364 2.391058 0.000000 40 H 4.977861 6.202295 5.988740 4.955757 0.000000 41 H 4.459627 6.229435 4.725965 2.502005 4.297544 42 H 6.205804 6.991654 4.582241 5.346676 4.211619 43 H 6.842897 5.655460 6.600183 8.272001 9.364277 44 H 7.148120 8.296824 3.768506 4.600377 6.604090 45 H 7.950606 6.661359 7.481469 9.248901 11.196146 46 H 5.532085 4.945058 4.343804 5.923242 9.467859 47 H 9.688506 8.460766 8.857899 10.691063 13.300759 48 H 7.839199 7.198978 6.447402 8.003398 11.901992 41 42 43 44 45 41 H 0.000000 42 H 6.128393 0.000000 43 H 10.430951 7.511404 0.000000 44 H 5.504397 4.168696 9.340381 0.000000 45 H 11.600735 9.309129 2.267571 10.392391 0.000000 46 H 8.400481 8.020004 4.773722 7.653252 4.295279 47 H 13.147814 11.269410 4.703293 11.666462 2.461429 48 H 10.446671 10.253020 6.322237 9.328182 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549559111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003177 -0.000001992 2 9 0.000000472 -0.000002438 -0.000000183 3 9 -0.000000273 0.000001274 0.000000511 4 8 -0.000000313 0.000001425 0.000000655 5 7 0.000000044 -0.000001160 0.000003065 6 7 0.000000198 -0.000000199 -0.000001504 7 7 -0.000000237 0.000000271 0.000003953 8 7 -0.000000099 -0.000001233 0.000005198 9 7 -0.000000408 0.000002756 -0.000000987 10 6 -0.000000004 -0.000000004 0.000000259 11 6 0.000000182 -0.000000445 -0.000001558 12 6 0.000000183 -0.000001402 0.000001440 13 6 -0.000000077 0.000000358 0.000000300 14 6 -0.000000029 0.000001023 -0.000002752 15 6 0.000000238 -0.000001087 -0.000001627 16 6 0.000000164 -0.000000881 0.000000092 17 6 -0.000000412 0.000001939 0.000000602 18 6 0.000000367 -0.000001109 -0.000001628 19 6 0.000000083 -0.000000622 0.000000135 20 6 -0.000000479 0.000002266 0.000000684 21 6 0.000000124 -0.000002019 0.000003825 22 6 0.000000647 -0.000002743 -0.000001950 23 6 -0.000000201 0.000000980 0.000000445 24 6 0.000000092 -0.000000310 -0.000001528 25 6 -0.000000373 0.000000098 0.000005248 26 6 0.000000351 -0.000001059 -0.000001882 27 6 -0.000000172 0.000001267 -0.000001016 28 6 0.000000191 -0.000000256 -0.000001836 29 6 -0.000000276 0.000002043 -0.000000805 30 6 -0.000000113 0.000001283 -0.000001239 31 6 -0.000000500 0.000002058 -0.000000995 32 1 0.000000399 -0.000001431 -0.000001960 33 1 0.000000163 -0.000001426 0.000001591 34 1 0.000000428 -0.000002595 0.000001005 35 1 -0.000000227 0.000002011 -0.000002407 36 1 -0.000000113 0.000001480 -0.000002724 37 1 0.000000126 0.000000659 -0.000004033 38 1 -0.000000403 0.000001548 0.000001867 39 1 -0.000000601 0.000002906 0.000000783 40 1 0.000000309 -0.000001607 -0.000000028 41 1 -0.000000715 0.000003481 0.000000917 42 1 0.000000371 -0.000003154 0.000003400 43 1 0.000000844 -0.000003738 -0.000002014 44 1 -0.000000573 0.000001029 0.000006174 45 1 0.000000584 -0.000002362 -0.000002313 46 1 -0.000000326 0.000001924 -0.000000699 47 1 0.000000289 -0.000000962 -0.000002053 48 1 -0.000000625 0.000003341 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001690 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 0.000000058 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -8.19D-12 DEPred=-4.96D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.41412588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55165 0.44835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 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1.85777 A18 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 -0.00000 0.00000 0.00000 1.89562 A36 1.98876 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0.00000 0.00000 1.92512 A55 2.13961 -0.00000 -0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A59 2.25215 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 -0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 -0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A71 2.07702 0.00000 -0.00000 0.00000 0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 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0.00000 0.00000 -0.82039 D7 1.30180 -0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02892 -0.00000 -0.00000 0.00000 0.00000 3.02893 D9 0.01409 -0.00000 -0.00000 -0.00000 -0.00000 0.01409 D10 -1.02003 -0.00000 -0.00000 0.00000 0.00000 -1.02003 D11 1.05717 -0.00000 -0.00000 0.00000 0.00000 1.05717 D12 3.12664 -0.00000 -0.00000 0.00000 0.00000 3.12664 D13 1.96618 -0.00000 -0.00000 0.00000 0.00000 1.96618 D14 -2.23980 -0.00000 -0.00000 0.00000 0.00000 -2.23980 D15 -0.17033 -0.00000 -0.00000 0.00000 0.00000 -0.17033 D16 -0.01991 0.00000 -0.00000 0.00000 0.00000 -0.01991 D17 3.12876 -0.00000 0.00000 0.00000 0.00000 3.12876 D18 -3.01902 -0.00000 0.00000 -0.00000 -0.00000 -3.01902 D19 0.12966 -0.00000 0.00000 -0.00000 -0.00000 0.12965 D20 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 D22 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D23 -3.13485 -0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D24 -0.00410 -0.00000 0.00000 0.00000 0.00000 -0.00410 D25 3.13225 -0.00000 -0.00000 0.00000 0.00000 3.13225 D26 0.01606 -0.00000 0.00000 0.00000 0.00000 0.01606 D27 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D30 -0.92776 -0.00000 -0.00000 0.00000 0.00000 -0.92776 D31 1.22533 -0.00000 -0.00000 0.00000 0.00000 1.22533 D32 -3.00830 -0.00000 -0.00000 0.00000 0.00000 -3.00830 D33 -2.99383 -0.00000 -0.00000 0.00000 0.00000 -2.99383 D34 -0.84075 -0.00000 -0.00000 0.00000 0.00000 -0.84074 D35 1.20881 -0.00000 -0.00000 0.00000 0.00000 1.20881 D36 1.16618 -0.00000 -0.00000 0.00000 0.00000 1.16618 D37 -2.96392 0.00000 -0.00000 0.00000 0.00000 -2.96392 D38 -0.91437 -0.00000 -0.00000 0.00000 0.00000 -0.91436 D39 1.29074 0.00000 -0.00000 -0.00000 -0.00000 1.29074 D40 -0.78969 -0.00000 -0.00000 -0.00000 -0.00000 -0.78969 D41 -2.90089 -0.00000 -0.00000 -0.00000 -0.00000 -2.90089 D42 -2.94473 0.00000 -0.00000 -0.00000 -0.00000 -2.94473 D43 1.25803 -0.00000 -0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 -0.00000 -0.00000 -0.00000 -0.00000 -0.85317 D45 -0.83201 0.00000 -0.00000 -0.00000 -0.00000 -0.83201 D46 -2.91244 -0.00000 -0.00000 -0.00000 -0.00000 -2.91244 D47 1.25955 0.00000 -0.00000 -0.00000 -0.00000 1.25954 D48 -3.04227 -0.00000 -0.00000 -0.00000 -0.00000 -3.04227 D49 0.10069 -0.00000 -0.00000 -0.00000 -0.00000 0.10069 D50 1.18266 -0.00000 -0.00000 -0.00000 -0.00000 1.18266 D51 -1.95757 -0.00000 -0.00000 -0.00000 -0.00000 -1.95757 D52 -0.93614 0.00000 -0.00000 -0.00000 -0.00000 -0.93614 D53 2.20682 0.00000 -0.00000 -0.00000 -0.00000 2.20682 D54 1.10635 -0.00000 0.00000 0.00000 0.00000 1.10635 D55 -0.99474 -0.00000 0.00000 0.00000 0.00000 -0.99474 D56 -3.08719 -0.00000 0.00000 0.00000 0.00000 -3.08719 D57 -1.06254 0.00000 0.00000 0.00000 0.00000 -1.06254 D58 3.11955 0.00000 0.00000 0.00000 0.00000 3.11955 D59 1.02710 0.00000 0.00000 0.00000 0.00000 1.02710 D60 -3.12855 -0.00000 0.00000 0.00000 0.00000 -3.12855 D61 1.05354 -0.00000 0.00000 0.00000 0.00000 1.05354 D62 -1.03891 -0.00000 0.00000 0.00000 0.00000 -1.03891 D63 1.86193 -0.00000 -0.00000 0.00000 0.00000 1.86193 D64 -1.28271 -0.00000 -0.00000 0.00000 -0.00000 -1.28271 D65 -2.25689 -0.00000 -0.00000 0.00000 0.00000 -2.25689 D66 0.88166 -0.00000 -0.00000 0.00000 0.00000 0.88166 D67 -0.17296 -0.00000 -0.00000 0.00000 0.00000 -0.17296 D68 2.96558 -0.00000 -0.00000 -0.00000 -0.00000 2.96558 D69 0.00768 -0.00000 0.00000 0.00000 0.00000 0.00768 D70 3.14054 -0.00000 -0.00000 0.00000 0.00000 3.14054 D71 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D73 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D75 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 -0.00000 -0.00000 -0.00000 -0.00000 -3.13272 D77 3.13599 -0.00000 -0.00000 -0.00000 -0.00000 3.13599 D78 -0.00395 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D83 3.13405 0.00000 0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D86 -3.12657 -0.00000 -0.00000 -0.00000 -0.00000 -3.12657 D87 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95678 -0.00000 -0.00000 -0.00000 -0.00000 -2.95678 D90 0.18489 -0.00000 -0.00000 -0.00000 -0.00000 0.18489 D91 0.19305 -0.00000 -0.00000 -0.00000 -0.00000 0.19304 D92 -2.94846 -0.00000 -0.00000 -0.00000 -0.00000 -2.94847 D93 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 0.00000 -0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D98 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D102 0.02122 -0.00000 -0.00000 -0.00000 -0.00000 0.02122 D103 0.00809 0.00000 -0.00000 -0.00000 -0.00000 0.00809 D104 -3.12045 -0.00000 -0.00000 0.00000 -0.00000 -3.12045 D105 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D111 3.12428 -0.00000 0.00000 -0.00000 -0.00000 3.12428 D112 -0.01074 0.00000 0.00000 -0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D119 3.13405 0.00000 0.00000 -0.00000 -0.00000 3.13405 D120 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.656135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551633 2.612938 2 9 0 -3.555109 -0.922842 1.741010 3 9 0 -6.939245 -0.986345 -1.489724 4 8 0 -0.783659 0.305925 -1.222762 5 7 0 -2.202683 2.004549 0.783924 6 7 0 1.568937 -1.037415 0.238782 7 7 0 -1.993821 2.742349 -0.325998 8 7 0 -3.828381 3.466516 0.764740 9 7 0 8.696030 0.782004 -1.730466 10 6 0 -1.506526 -0.179896 -0.117314 11 6 0 -0.867708 -1.538425 0.290339 12 6 0 -1.386811 0.833841 1.046067 13 6 0 -2.976338 -0.397630 -0.489753 14 6 0 -0.783175 -2.491301 -0.904688 15 6 0 0.498407 -1.350258 0.899350 16 6 0 -3.934561 -0.763557 0.453673 17 6 0 -3.420666 -0.238441 -1.802997 18 6 0 2.668661 -0.933042 1.066937 19 6 0 -5.270121 -0.967456 0.153941 20 6 0 -4.752570 -0.434072 -2.157542 21 6 0 -3.305280 2.438795 1.412677 22 6 0 2.415553 -1.174308 2.389864 23 6 0 -5.652252 -0.795299 -1.167892 24 6 0 3.973402 -0.574190 0.479865 25 6 0 -2.992481 3.607965 -0.292923 26 6 0 5.157644 -0.666586 1.223345 27 6 0 4.033540 -0.131484 -0.847810 28 6 0 6.374790 -0.316635 0.660818 29 6 0 5.246276 0.219472 -1.421650 30 6 0 6.420280 0.128601 -0.665929 31 6 0 7.680882 0.490528 -1.255563 32 1 0 -1.519934 -1.970049 1.056750 33 1 0 -0.342319 1.143737 1.130195 34 1 0 -1.717433 0.407326 1.992973 35 1 0 -0.124237 -2.073154 -1.666330 36 1 0 -1.773013 -2.650695 -1.338333 37 1 0 -0.383636 -3.455771 -0.584261 38 1 0 -1.025751 1.241073 -1.342309 39 1 0 -2.695429 0.037682 -2.559347 40 1 0 -5.980280 -1.247195 0.921799 41 1 0 -5.094453 -0.311506 -3.178040 42 1 0 -3.673207 1.985808 2.322836 43 1 0 3.094754 -1.143874 3.228894 44 1 0 -3.114166 4.364741 -1.054468 45 1 0 5.135020 -1.025685 2.246437 46 1 0 3.116529 -0.064293 -1.421101 47 1 0 7.289133 -0.391321 1.238466 48 1 0 5.289865 0.564267 -2.448643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739894 4.679107 0.000000 4 O 4.531796 4.239663 6.295432 0.000000 5 N 4.975167 3.363731 6.045655 2.987598 0.000000 6 N 2.561259 5.340942 8.682137 3.078210 4.876048 7 N 5.885866 4.488181 6.301955 2.864409 1.349036 8 N 7.044478 4.504913 5.881161 4.817658 2.186460 9 N 9.345426 12.847103 15.736799 9.505206 11.251610 10 C 3.802647 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115367 6.351140 2.387083 3.818174 12 C 3.569608 2.875830 6.369681 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826881 14 C 3.953384 4.140459 6.364303 2.815252 5.007902 15 C 1.744671 4.161979 7.820408 2.981609 4.308590 16 C 5.224514 1.351514 3.585325 3.725910 3.281901 17 C 6.219246 3.611988 3.610803 2.754417 3.634095 18 C 2.535090 6.260175 9.942395 4.323919 5.695571 19 C 6.535733 2.337101 2.342641 4.862627 4.317275 20 C 7.373149 4.107494 2.352134 4.144111 4.593584 21 C 5.819571 3.386860 5.775917 4.225310 1.341499 22 C 1.715362 6.011078 10.129106 5.047486 5.832005 23 C 7.479775 3.588312 1.340308 4.991883 4.852655 24 C 3.981172 7.641369 11.096622 5.128662 6.699729 25 C 7.008933 4.998164 6.173893 4.080069 2.086701 26 C 4.698798 8.731880 12.401521 6.498331 7.842352 27 C 4.972765 8.057037 11.024739 4.851529 6.790853 28 C 6.074041 10.006858 13.503217 7.428247 8.886850 29 C 6.290234 9.421873 12.245226 6.033834 7.971076 30 C 6.756131 10.315391 13.431257 7.227604 8.942973 31 C 8.189866 11.714289 14.696397 8.466618 10.204736 32 H 2.789599 2.388889 6.068042 3.304289 4.042031 33 H 3.266858 3.868574 7.410847 2.536359 2.078907 34 H 3.216426 2.282517 6.429526 3.350099 2.061162 35 H 4.400107 4.970318 6.903381 2.508307 5.191469 36 H 4.818938 3.955211 5.429819 3.119900 5.134189 37 H 3.892197 4.677697 7.063564 3.836412 5.915738 38 H 5.159640 4.537294 6.320802 0.973346 2.547338 39 H 6.418620 4.489401 4.494742 2.348037 3.910093 40 H 6.953091 2.580265 2.608275 5.832340 4.986290 41 H 8.325532 5.190410 2.590189 4.773602 5.424353 42 H 5.676762 2.968622 5.834065 4.872654 2.128624 43 H 2.451552 6.817869 11.089243 6.079576 6.629728 44 H 7.964946 5.997304 6.592026 4.683329 3.127457 45 H 4.424564 8.705422 12.639158 6.988511 8.072370 46 H 4.904321 7.432820 10.098192 3.922737 6.118518 47 H 6.775133 10.868885 14.499787 8.468399 9.800071 48 H 7.116335 9.899407 12.364265 6.201389 8.286265 6 7 8 9 10 6 N 0.000000 7 N 5.224829 0.000000 8 N 7.049331 2.253827 0.000000 9 N 7.614702 10.958486 13.049656 0.000000 10 C 3.212571 2.969936 4.411956 10.373990 0.000000 11 C 2.488154 4.469119 5.834387 10.046549 1.555593 12 C 3.590230 2.427638 3.601581 10.458275 1.547724 13 C 4.647539 3.294179 4.151066 11.797249 1.531818 14 C 2.992280 5.402929 6.896075 10.062394 2.546721 15 C 1.296247 4.945919 6.476151 8.869245 2.534385 16 C 5.514496 4.082368 4.242824 12.910889 2.561648 17 C 5.450079 3.619740 4.526170 12.159807 2.551252 18 C 1.380626 6.098156 7.852323 6.862654 4.404755 19 C 6.839941 4.972638 4.702318 14.200879 3.854669 20 C 6.787329 4.588561 4.960690 13.510221 3.842387 21 C 6.100824 2.198877 1.322750 12.516219 3.526178 22 C 2.315741 6.492972 7.947640 7.762001 4.759990 23 C 7.360905 5.158280 5.022414 14.445677 4.320819 24 C 2.460518 6.874343 8.790692 5.387768 5.526454 25 C 6.532136 1.322009 1.355502 12.110900 4.072689 26 C 3.739746 8.072470 9.901591 4.831520 6.815086 27 C 2.841771 6.697783 8.795211 4.832427 5.588229 28 C 4.877896 8.964644 10.882451 3.509046 7.920816 29 C 4.226065 7.744958 9.882965 3.508933 6.889203 30 C 5.070861 8.817275 10.873066 2.595999 7.951755 31 C 6.474839 9.976706 12.058244 1.158023 9.281893 32 H 3.328664 4.933888 5.913581 10.941129 2.140853 33 H 3.033965 2.720940 4.204936 9.487149 2.159551 34 H 3.995584 3.302476 3.914499 11.065469 2.200596 35 H 2.751190 5.336750 7.093569 9.271093 2.809733 36 H 4.032194 5.491676 6.787321 11.024430 2.768890 37 H 3.215336 6.409063 7.848830 10.085280 3.494321 38 H 3.797862 2.055207 4.152949 9.740351 1.936727 39 H 5.212501 3.577055 4.908160 11.445803 2.724767 40 H 7.582955 5.776271 5.184053 15.051453 4.715226 41 H 7.523455 5.203276 5.605524 13.909301 4.717900 42 H 6.400252 3.226300 2.155049 13.071971 3.916518 43 H 3.358605 7.323496 8.675111 7.725189 5.770454 44 H 7.265482 2.101903 2.150913 12.360166 4.910854 45 H 4.092403 8.463798 10.134982 5.635982 7.100198 46 H 2.469254 5.932299 8.091742 5.651793 4.804775 47 H 5.842726 9.921728 11.777370 3.488639 8.902048 48 H 4.861373 7.893145 10.094121 3.487858 7.223559 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888920 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842066 4.493779 17 C 3.548184 3.661082 1.395485 3.583112 4.888553 18 C 3.670899 4.423704 5.880133 4.269737 2.216339 19 C 4.441379 4.372717 2.449588 4.855459 5.829072 20 C 4.722697 4.816539 2.436769 4.643051 6.144652 21 C 4.797883 2.528004 3.431144 6.003086 5.393372 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056731 5.074416 2.789001 5.162713 6.512455 24 C 4.939840 5.570908 7.019275 5.311999 3.585225 25 C 5.598230 3.473735 4.010460 6.515852 6.179950 26 C 6.159178 6.716592 8.316773 6.568976 4.720262 27 C 5.224663 5.822270 7.024061 5.364021 4.127365 28 C 7.354170 7.855856 9.421994 7.643066 5.971361 29 C 6.588013 7.103867 8.298231 6.630975 5.513017 30 C 7.537122 8.023651 9.412991 7.668811 6.301246 31 C 8.921034 9.361539 10.721550 8.980795 7.721404 32 H 1.095026 2.807069 2.642969 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189106 2.641992 34 H 2.721569 1.089888 2.897710 4.203726 3.032336 35 H 2.160379 4.171548 3.510868 1.090479 2.737331 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227402 2.449601 2.686445 3.765763 3.750078 39 H 3.734352 3.917315 2.133454 3.576362 4.908110 40 H 5.159646 5.044414 3.426063 5.647455 6.479546 41 H 5.603602 5.735984 3.423553 5.339171 6.998871 42 H 4.941871 2.860904 3.751941 6.230064 5.527930 43 H 4.948928 5.362883 7.158448 5.825839 3.494337 44 H 6.457743 4.456822 4.797715 7.243015 7.037706 45 H 6.334190 6.887162 8.583433 6.863137 4.839232 46 H 4.579983 5.212834 6.172645 4.622201 3.727299 47 H 8.291493 8.764134 10.409932 8.611922 6.866478 48 H 7.059678 7.540800 8.549422 6.971522 6.150816 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633804 6.767488 0.000000 19 C 1.383884 2.789543 7.991183 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401579 4.185865 6.868536 4.128869 4.805671 22 C 6.651428 7.246888 1.368360 8.006980 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910273 7.745736 1.475051 9.257623 9.116914 25 C 4.533775 4.154335 7.383664 5.130478 4.786729 26 C 9.125239 9.106562 2.508087 10.486774 10.473624 27 C 8.098395 7.515918 2.484280 9.394704 8.888346 28 C 10.321113 10.100865 3.778926 11.674093 11.479333 29 C 9.421834 8.687405 3.763702 10.699808 10.047168 30 C 10.453334 9.913217 4.266680 11.770259 11.286013 31 C 11.807316 11.138916 5.704640 13.108809 12.500367 32 H 2.765817 3.845699 4.315069 3.985493 4.810491 33 H 4.123063 4.471046 3.658280 5.449168 5.722675 34 H 2.942119 4.210392 4.678883 4.230088 5.210256 35 H 4.552804 3.775088 4.070736 5.569207 4.934505 36 H 3.383026 2.957979 5.335178 4.158118 3.802930 37 H 4.575411 4.589126 4.290354 5.533027 5.540168 38 H 3.962987 2.852510 4.917308 5.013087 4.166521 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869728 3.400475 1.083201 42 H 3.334829 4.693992 7.093395 3.997000 5.205250 43 H 7.566886 8.281935 2.213609 8.913899 9.544528 44 H 5.408047 4.673706 8.124527 5.877135 5.189388 45 H 9.248784 9.498286 2.735458 10.613617 10.840178 46 H 7.329503 6.550656 2.673134 8.580930 7.912130 47 H 11.257254 11.134347 4.655282 12.619151 12.511487 48 H 9.760972 8.771234 4.633784 10.983302 10.096134 21 22 23 24 25 21 C 0.000000 22 C 6.836471 0.000000 23 C 4.756783 8.825574 0.000000 24 C 7.932680 2.536755 9.768173 0.000000 25 C 2.091380 7.701579 5.218111 8.161565 0.000000 26 C 9.016669 3.022848 11.071966 1.401331 9.327133 27 C 8.097803 3.766682 9.713788 1.400830 7.978494 28 C 10.092643 4.404629 12.174688 2.421930 10.200877 29 C 9.278357 4.948056 10.948610 2.421956 8.979590 30 C 10.210001 5.203199 12.118234 2.791769 10.042171 31 C 11.472183 6.616986 13.395278 4.229745 11.160904 32 H 4.769911 4.230657 4.837884 5.697189 5.924884 33 H 3.245937 3.816538 6.102168 4.690379 3.888578 34 H 2.642890 4.443047 5.188465 5.969797 4.134629 35 H 6.321155 4.869412 5.695638 4.862478 6.510621 36 H 5.984882 5.798557 4.303491 6.374873 6.461486 37 H 6.875294 4.678243 5.931024 5.331009 7.535736 38 H 3.771039 5.621899 5.057840 5.622012 3.251371 39 H 4.681264 7.217045 3.372359 7.354216 4.239320 40 H 4.580733 8.523529 2.163012 9.986192 5.828813 41 H 5.642692 9.388620 2.141469 9.781373 5.301361 42 H 1.081183 6.860308 4.882250 8.271684 3.152296 43 H 7.556097 1.079913 9.796089 2.941721 8.487497 44 H 3.135697 8.551156 5.751588 8.773872 1.080495 45 H 9.161683 2.727299 11.317064 2.161939 9.694088 46 H 7.452206 4.030751 8.802840 2.146602 7.216528 47 H 10.967292 5.068586 13.169404 3.406316 11.137820 48 H 9.607297 5.890285 11.100390 3.406658 9.083418 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428503 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152134 8.075718 7.531140 8.391601 33 H 5.790989 4.968586 6.890034 6.212776 7.070313 34 H 7.000879 6.436930 8.233034 7.758105 8.565619 35 H 6.182793 4.661242 7.123085 5.844520 6.977051 36 H 7.650679 6.348472 8.708108 7.583879 8.677941 37 H 6.461639 5.534600 7.555179 6.775290 7.690753 38 H 6.961043 5.265441 7.823489 6.355178 7.558999 39 H 8.745028 6.945286 9.631400 8.024841 9.310717 40 H 11.157123 10.230001 12.392813 11.561939 12.577265 41 H 11.162606 9.422454 12.094643 10.502262 11.793790 42 H 9.285904 8.598248 10.441542 9.833529 10.689267 43 H 2.916427 4.304157 4.247114 5.302388 5.277117 44 H 9.946131 8.446801 10.719038 9.338901 10.440379 45 H 1.084519 3.404000 2.134004 3.875262 3.386170 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395849 3.329840 0.000000 34 H 9.944256 2.562700 1.782589 0.000000 35 H 8.225636 3.061660 4.268080 4.699101 0.000000 36 H 9.962442 2.502749 4.747445 4.522409 1.777525 37 H 9.003353 2.488264 4.908823 4.831632 1.774765 38 H 8.739353 4.038688 2.567066 3.506802 3.449901 39 H 10.467700 4.299875 4.513668 4.670837 3.444435 40 H 13.942307 4.520555 6.127527 4.696458 6.455529 41 H 12.944047 5.784582 6.577340 6.217745 5.485592 42 H 11.998172 4.678500 3.636796 2.534850 6.706997 43 H 6.619229 5.166830 4.631542 5.204890 5.932005 44 H 11.470964 6.865011 4.778153 5.186414 7.124643 45 H 4.587409 6.826096 5.996135 7.005275 6.638277 46 H 4.600929 5.591819 4.464536 5.936793 3.820763 47 H 2.674192 8.951261 7.785062 9.073333 8.137842 48 H 2.673170 8.067460 6.698162 8.297880 6.072933 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962862 4.800759 0.000000 39 H 3.093395 4.631367 2.391057 0.000000 40 H 4.977862 6.202294 5.988741 4.955757 0.000000 41 H 4.459629 6.229437 4.725965 2.502005 4.297544 42 H 6.205809 6.991657 4.582242 5.346677 4.211627 43 H 6.842897 5.655460 6.600184 8.272003 9.364274 44 H 7.148120 8.296824 3.768505 4.600374 6.604095 45 H 7.950607 6.661361 7.481469 9.248904 11.196143 46 H 5.532083 4.945056 4.343808 5.923247 9.467860 47 H 9.688506 8.460767 8.857901 10.691066 13.300757 48 H 7.839197 7.198976 6.447406 8.003403 11.901993 41 42 43 44 45 41 H 0.000000 42 H 6.128395 0.000000 43 H 10.430952 7.511401 0.000000 44 H 5.504396 4.168696 9.340381 0.000000 45 H 11.600738 9.309124 2.267570 10.392388 0.000000 46 H 8.400486 8.020006 4.773723 7.653255 4.295279 47 H 13.147817 11.269406 4.703292 11.666460 2.461429 48 H 10.446677 10.253021 6.322238 9.328186 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617514 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7547853263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3185 646. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 263 163. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000709 -0.000003147 -0.000001934 2 9 0.000000468 -0.000002411 -0.000000165 3 9 -0.000000255 0.000001280 0.000000513 4 8 -0.000000314 0.000001398 0.000000672 5 7 0.000000076 -0.000001129 0.000003023 6 7 0.000000245 -0.000000198 -0.000001528 7 7 -0.000000350 0.000000236 0.000003946 8 7 -0.000000180 -0.000001297 0.000005176 9 7 -0.000000474 0.000002762 -0.000000955 10 6 -0.000000031 0.000000025 0.000000233 11 6 0.000000189 -0.000000451 -0.000001580 12 6 0.000000172 -0.000001404 0.000001454 13 6 -0.000000044 0.000000358 0.000000300 14 6 -0.000000023 0.000001036 -0.000002753 15 6 0.000000229 -0.000001101 -0.000001637 16 6 0.000000146 -0.000000867 0.000000079 17 6 -0.000000413 0.000001909 0.000000603 18 6 0.000000410 -0.000001127 -0.000001643 19 6 0.000000096 -0.000000602 0.000000153 20 6 -0.000000464 0.000002246 0.000000690 21 6 0.000000146 -0.000001996 0.000003903 22 6 0.000000639 -0.000002734 -0.000001992 23 6 -0.000000225 0.000000981 0.000000436 24 6 0.000000108 -0.000000315 -0.000001520 25 6 -0.000000222 0.000000127 0.000005229 26 6 0.000000214 -0.000001167 -0.000001946 27 6 -0.000000212 0.000001308 -0.000000869 28 6 0.000000178 -0.000000419 -0.000001624 29 6 -0.000000519 0.000002144 -0.000000920 30 6 -0.000000227 0.000001262 -0.000001185 31 6 -0.000000110 0.000002148 -0.000001172 32 1 0.000000397 -0.000001433 -0.000001946 33 1 0.000000176 -0.000001436 0.000001588 34 1 0.000000427 -0.000002596 0.000001013 35 1 -0.000000230 0.000002006 -0.000002406 36 1 -0.000000117 0.000001482 -0.000002722 37 1 0.000000125 0.000000660 -0.000004027 38 1 -0.000000410 0.000001546 0.000001862 39 1 -0.000000599 0.000002895 0.000000775 40 1 0.000000303 -0.000001595 -0.000000029 41 1 -0.000000712 0.000003473 0.000000915 42 1 0.000000379 -0.000003155 0.000003406 43 1 0.000000819 -0.000003731 -0.000002013 44 1 -0.000000586 0.000001037 0.000006169 45 1 0.000000614 -0.000002386 -0.000002360 46 1 -0.000000306 0.000001969 -0.000000694 47 1 0.000000349 -0.000000992 -0.000002066 48 1 -0.000000595 0.000003399 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000037 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= -2.27D-12 DEPred=-1.66D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.53401215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68991 0.31009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 0.00000 2.93965 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 -0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 -0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 -0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87170 -0.00000 0.00000 -0.00000 -0.00000 1.87170 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 -0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 0.00000 -0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 -0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 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-3.13882 D115 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13405 -0.00000 0.00000 0.00000 0.00000 3.13405 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.973417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551628 2.612941 2 9 0 -3.555114 -0.922837 1.741009 3 9 0 -6.939241 -0.986342 -1.489734 4 8 0 -0.783656 0.305927 -1.222755 5 7 0 -2.202686 2.004549 0.783929 6 7 0 1.568938 -1.037416 0.238783 7 7 0 -1.993820 2.742352 -0.325990 8 7 0 -3.828392 3.466506 0.764736 9 7 0 8.696029 0.782002 -1.730473 10 6 0 -1.506525 -0.179895 -0.117310 11 6 0 -0.867708 -1.538424 0.290344 12 6 0 -1.386812 0.833841 1.046073 13 6 0 -2.976336 -0.397628 -0.489752 14 6 0 -0.783176 -2.491301 -0.904684 15 6 0 0.498408 -1.350257 0.899353 16 6 0 -3.934562 -0.763553 0.453672 17 6 0 -3.420660 -0.238442 -1.802998 18 6 0 2.668662 -0.933041 1.066938 19 6 0 -5.270121 -0.967452 0.153936 20 6 0 -4.752563 -0.434072 -2.157546 21 6 0 -3.305289 2.438787 1.412675 22 6 0 2.415555 -1.174304 2.389865 23 6 0 -5.652248 -0.795297 -1.167899 24 6 0 3.973403 -0.574191 0.479864 25 6 0 -2.992484 3.607963 -0.292920 26 6 0 5.157646 -0.666588 1.223342 27 6 0 4.033540 -0.131486 -0.847811 28 6 0 6.374791 -0.316637 0.660814 29 6 0 5.246274 0.219470 -1.421653 30 6 0 6.420280 0.128598 -0.665934 31 6 0 7.680881 0.490525 -1.255569 32 1 0 -1.519934 -1.970047 1.056755 33 1 0 -0.342321 1.143739 1.130202 34 1 0 -1.717435 0.407325 1.992978 35 1 0 -0.124239 -2.073154 -1.666326 36 1 0 -1.773014 -2.650695 -1.338327 37 1 0 -0.383636 -3.455770 -0.584257 38 1 0 -1.025748 1.241075 -1.342302 39 1 0 -2.695421 0.037680 -2.559346 40 1 0 -5.980283 -1.247189 0.921792 41 1 0 -5.094443 -0.311507 -3.178046 42 1 0 -3.673220 1.985796 2.322830 43 1 0 3.094757 -1.143868 3.228895 44 1 0 -3.114167 4.364741 -1.054463 45 1 0 5.135023 -1.025687 2.246435 46 1 0 3.116527 -0.064294 -1.421101 47 1 0 7.289135 -0.391323 1.238460 48 1 0 5.289862 0.564266 -2.448646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444233 0.000000 3 F 8.739898 4.679107 0.000000 4 O 4.531792 4.239663 6.295431 0.000000 5 N 4.975165 3.363726 6.045654 2.987598 0.000000 6 N 2.561260 5.340947 8.682135 3.078208 4.876052 7 N 5.885863 4.488177 6.301956 2.864411 1.349036 8 N 7.044478 4.504900 5.881146 4.817655 2.186460 9 N 9.345426 12.847107 15.736793 9.505201 11.251614 10 C 3.802646 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115370 6.351140 2.387083 3.818174 12 C 3.569606 2.875828 6.369681 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953385 4.140460 6.364300 2.815254 5.007902 15 C 1.744671 4.161984 7.820408 2.981607 4.308590 16 C 5.224519 1.351514 3.585325 3.725909 3.281898 17 C 6.219246 3.611988 3.610803 2.754416 3.634097 18 C 2.535090 6.260181 9.942395 4.323915 5.695574 19 C 6.535738 2.337101 2.342641 4.862627 4.317272 20 C 7.373150 4.107494 2.352134 4.144111 4.593585 21 C 5.819572 3.386847 5.775906 4.225307 1.341499 22 C 1.715362 6.011085 10.129108 5.047481 5.832005 23 C 7.479778 3.588312 1.340308 4.991882 4.852654 24 C 3.981171 7.641374 11.096619 5.128658 6.699733 25 C 7.008931 4.998156 6.173888 4.080068 2.086701 26 C 4.698799 8.731886 12.401520 6.498327 7.842355 27 C 4.972764 8.057040 11.024733 4.851524 6.790856 28 C 6.074041 10.006864 13.503215 7.428243 8.886854 29 C 6.290234 9.421876 12.245219 6.033830 7.971079 30 C 6.756131 10.315395 13.431252 7.227599 8.942976 31 C 8.189866 11.714293 14.696391 8.466613 10.204739 32 H 2.789600 2.388894 6.068045 3.304290 4.042029 33 H 3.266855 3.868573 7.410847 2.536358 2.078907 34 H 3.216425 2.282517 6.429528 3.350099 2.061162 35 H 4.400108 4.970318 6.903375 2.508308 5.191469 36 H 4.818938 3.955210 5.429815 3.119904 5.134188 37 H 3.892198 4.677701 7.063562 3.836413 5.915738 38 H 5.159636 4.537292 6.320801 0.973346 2.547339 39 H 6.418618 4.489401 4.494741 2.348036 3.910096 40 H 6.953099 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424355 42 H 5.676764 2.968604 5.834050 4.872650 2.128624 43 H 2.451552 6.817876 11.089246 6.079571 6.629727 44 H 7.964943 5.997298 6.592021 4.683329 3.127458 45 H 4.424565 8.705430 12.639159 6.988507 8.072373 46 H 4.904320 7.432821 10.098185 3.922733 6.118521 47 H 6.775133 10.868892 14.499785 8.468394 9.800075 48 H 7.116335 9.899409 12.364257 6.201385 8.286268 6 7 8 9 10 6 N 0.000000 7 N 5.224831 0.000000 8 N 7.049334 2.253827 0.000000 9 N 7.614702 10.958485 13.049664 0.000000 10 C 3.212571 2.969938 4.411951 10.373989 0.000000 11 C 2.488154 4.469121 5.834383 10.046548 1.555593 12 C 3.590234 2.427638 3.601581 10.458278 1.547724 13 C 4.647538 3.294181 4.151057 11.797246 1.531818 14 C 2.992279 5.402931 6.896069 10.062393 2.546721 15 C 1.296247 4.945919 6.476151 8.869245 2.534385 16 C 5.514497 4.082367 4.242810 12.910888 2.561648 17 C 5.450075 3.619746 4.526162 12.159799 2.551252 18 C 1.380626 6.098156 7.852328 6.862655 4.404755 19 C 6.839943 4.972637 4.702302 14.200877 3.854669 20 C 6.787326 4.588565 4.960679 13.510213 3.842386 21 C 6.100828 2.198877 1.322750 12.516227 3.526174 22 C 2.315741 6.492969 7.947644 7.762002 4.759989 23 C 7.360903 5.158282 5.022400 14.445671 4.320819 24 C 2.460518 6.874344 8.790698 5.387768 5.526454 25 C 6.532138 1.322008 1.355502 12.110902 4.072687 26 C 3.739746 8.072470 9.901599 4.831520 6.815086 27 C 2.841771 6.697783 8.795216 4.832428 5.588228 28 C 4.877895 8.964644 10.882459 3.509046 7.920816 29 C 4.226064 7.744958 9.882971 3.508934 6.889202 30 C 5.070860 8.817275 10.873073 2.595999 7.951754 31 C 6.474839 9.976706 12.058252 1.158023 9.281892 32 H 3.328664 4.933889 5.913575 10.941129 2.140853 33 H 3.033970 2.720939 4.204938 9.487154 2.159551 34 H 3.995588 3.302476 3.914499 11.065473 2.200596 35 H 2.751189 5.336753 7.093563 9.271093 2.809732 36 H 4.032194 5.491679 6.787312 11.024429 2.768890 37 H 3.215334 6.409065 7.848824 10.085278 3.494321 38 H 3.797861 2.055210 4.152947 9.740347 1.936727 39 H 5.212496 3.577062 4.908156 11.445792 2.724767 40 H 7.582957 5.776269 5.184036 15.051453 4.715226 41 H 7.523450 5.203282 5.605515 13.909289 4.717900 42 H 6.400257 3.226300 2.155050 13.071982 3.916512 43 H 3.358605 7.323491 8.675115 7.725190 5.770453 44 H 7.265484 2.101903 2.150913 12.360167 4.910853 45 H 4.092403 8.463798 10.134990 5.635983 7.100198 46 H 2.469254 5.932300 8.091745 5.651793 4.804773 47 H 5.842726 9.921727 11.777379 3.488640 8.902048 48 H 4.861372 7.893146 10.094126 3.487858 7.223557 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060324 0.000000 15 C 1.507505 2.888921 3.861472 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842066 4.493782 17 C 3.548182 3.661083 1.395485 3.583108 4.888551 18 C 3.670899 4.423707 5.880133 4.269737 2.216339 19 C 4.441380 4.372716 2.449588 4.855457 5.829075 20 C 4.722696 4.816540 2.436770 4.643047 6.144650 21 C 4.797879 2.528004 3.431136 6.003080 5.393373 22 C 3.914127 4.505155 6.161811 4.777072 2.434757 23 C 5.056731 5.074416 2.789001 5.162710 6.512456 24 C 4.939839 5.570911 7.019273 5.311998 3.585225 25 C 5.598229 3.473735 4.010456 6.515851 6.179950 26 C 6.159178 6.716595 8.316772 6.568975 4.720262 27 C 5.224662 5.822273 7.024058 5.364020 4.127365 28 C 7.354169 7.855859 9.421993 7.643065 5.971361 29 C 6.588012 7.103870 8.298227 6.630974 5.513016 30 C 7.537121 8.023654 9.412988 7.668810 6.301246 31 C 8.921034 9.361543 10.721547 8.980794 7.721404 32 H 1.095026 2.807067 2.642971 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189108 2.641994 34 H 2.721569 1.089888 2.897711 4.203726 3.032338 35 H 2.160379 4.171549 3.510864 1.090479 2.737331 36 H 2.170091 4.239871 2.691538 1.092352 3.443503 37 H 2.162283 4.697350 4.010394 1.092020 2.722551 38 H 3.227402 2.449601 2.686445 3.765764 3.750077 39 H 3.734350 3.917317 2.133454 3.576357 4.908107 40 H 5.159648 5.044413 3.426063 5.647455 6.479550 41 H 5.603601 5.735985 3.423553 5.339166 6.998869 42 H 4.941865 2.860904 3.751930 6.230056 5.527931 43 H 4.948928 5.362883 7.158448 5.825840 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037705 45 H 6.334190 6.887165 8.583433 6.863137 4.839232 46 H 4.579982 5.212836 6.172642 4.622200 3.727299 47 H 8.291493 8.764138 10.409931 8.611921 6.866478 48 H 7.059677 7.540803 8.549417 6.971521 6.150815 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633806 6.767485 0.000000 19 C 1.383884 2.789543 7.991185 0.000000 20 C 2.756110 1.392099 8.106840 2.428026 0.000000 21 C 3.401567 4.185859 6.868542 4.128856 4.805663 22 C 6.651432 7.246886 1.368359 8.006984 8.521081 23 C 2.362402 2.386089 8.616903 1.386689 1.385395 24 C 7.910274 7.745731 1.475051 9.257624 9.116910 25 C 4.533769 4.154335 7.383665 5.130470 4.786727 26 C 9.125242 9.106557 2.508087 10.486776 10.473620 27 C 8.098395 7.515911 2.484280 9.394702 8.888339 28 C 10.321114 10.100859 3.778926 11.674094 11.479327 29 C 9.421833 8.687397 3.763702 10.699805 10.047159 30 C 10.453334 9.913210 4.266680 11.770258 11.286006 31 C 11.807316 11.138909 5.704640 13.108808 12.500359 32 H 2.765821 3.845699 4.315069 3.985497 4.810493 33 H 4.123063 4.471046 3.658284 5.449168 5.722675 34 H 2.942120 4.210394 4.678887 4.230090 5.210259 35 H 4.552801 3.775081 4.070736 5.569204 4.934497 36 H 3.383024 2.957976 5.335178 4.158114 3.802926 37 H 4.575412 4.589123 4.290353 5.533027 5.540164 38 H 3.962986 2.852511 4.917305 5.013085 4.166520 39 H 3.354955 1.083641 6.547184 3.873148 2.148448 40 H 2.153605 3.872172 8.655866 1.082675 3.413324 41 H 3.839146 2.167405 8.869724 3.400475 1.083201 42 H 3.334813 4.693983 7.093402 3.996982 5.205239 43 H 7.566890 8.281932 2.213609 8.913903 9.544527 44 H 5.408042 4.673706 8.124528 5.877129 5.189387 45 H 9.248787 9.498282 2.735457 10.613621 10.840175 46 H 7.329501 6.550648 2.673134 8.580927 7.912122 47 H 11.257256 11.134341 4.655282 12.619153 12.511482 48 H 9.760970 8.771226 4.633784 10.983298 10.096124 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756772 8.825576 0.000000 24 C 7.932687 2.536755 9.768171 0.000000 25 C 2.091380 7.701578 5.218106 8.161567 0.000000 26 C 9.016678 3.022849 11.071965 1.401331 9.327136 27 C 8.097809 3.766682 9.713783 1.400830 7.978496 28 C 10.092652 4.404630 12.174686 2.421930 10.200880 29 C 9.278363 4.948055 10.948604 2.421956 8.979592 30 C 10.210009 5.203199 12.118229 2.791769 10.042173 31 C 11.472192 6.616986 13.395273 4.229745 11.160906 32 H 4.769905 4.230658 4.837886 5.697189 5.924882 33 H 3.245939 3.816537 6.102168 4.690383 3.888578 34 H 2.642890 4.443049 5.188467 5.969801 4.134629 35 H 6.321150 4.869413 5.695632 4.862478 6.510619 36 H 5.984874 5.798557 4.303488 6.374872 6.461485 37 H 6.875289 4.678244 5.931022 5.331007 7.535734 38 H 3.771037 5.621895 5.057839 5.622009 3.251371 39 H 4.681261 7.217041 3.372359 7.354209 4.239323 40 H 4.580718 8.523535 2.163012 9.986195 5.828805 41 H 5.642686 9.388617 2.141469 9.781366 5.301361 42 H 1.081183 6.860315 4.882235 8.271693 3.152297 43 H 7.556101 1.079913 9.796091 2.941721 8.487496 44 H 3.135697 8.551155 5.751583 8.773873 1.080495 45 H 9.161692 2.727299 11.317065 2.161939 9.694091 46 H 7.452210 4.030750 8.802835 2.146602 7.216529 47 H 10.967302 5.068587 13.169402 3.406316 11.137823 48 H 9.607302 5.890285 11.100383 3.406659 9.083420 26 27 28 29 30 26 C 0.000000 27 C 2.416531 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805647 6.152133 8.075718 7.531140 8.391601 33 H 5.790993 4.968590 6.890038 6.212780 7.070317 34 H 7.000884 6.436933 8.233038 7.758109 8.565624 35 H 6.182793 4.661241 7.123084 5.844520 6.977050 36 H 7.650678 6.348471 8.708107 7.583878 8.677940 37 H 6.461637 5.534597 7.555177 6.775287 7.690750 38 H 6.961040 5.265438 7.823485 6.355174 7.558995 39 H 8.745020 6.945277 9.631392 8.024831 9.310707 40 H 11.157128 10.230002 12.392817 11.561938 12.577266 41 H 11.162599 9.422445 12.094635 10.502252 11.793780 42 H 9.285915 8.598256 10.441554 9.833537 10.689277 43 H 2.916428 4.304157 4.247115 5.302388 5.277118 44 H 9.946133 8.446802 10.719039 9.338901 10.440380 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394446 47 H 2.149243 3.875428 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409076 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800829 0.000000 33 H 8.395854 3.329839 0.000000 34 H 9.944261 2.562698 1.782589 0.000000 35 H 8.225635 3.061660 4.268082 4.699101 0.000000 36 H 9.962442 2.502748 4.747446 4.522408 1.777525 37 H 9.003352 2.488265 4.908824 4.831631 1.774765 38 H 8.739349 4.038688 2.567066 3.506802 3.449902 39 H 10.467690 4.299875 4.513669 4.670840 3.444427 40 H 13.942308 4.520559 6.127527 4.696459 6.455526 41 H 12.944036 5.784584 6.577340 6.217747 5.485583 42 H 11.998183 4.678492 3.636800 2.534851 6.706990 43 H 6.619229 5.166830 4.631540 5.204891 5.932007 44 H 11.470965 6.865010 4.778153 5.186414 7.124642 45 H 4.587409 6.826097 5.996139 7.005280 6.638277 46 H 4.600929 5.591818 4.464541 5.936797 3.820762 47 H 2.674192 8.951261 7.785067 9.073337 8.137841 48 H 2.673171 8.067459 6.698166 8.297883 6.072932 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962865 4.800760 0.000000 39 H 3.093393 4.631363 2.391059 0.000000 40 H 4.977859 6.202296 5.988740 4.955757 0.000000 41 H 4.459625 6.229433 4.725965 2.502005 4.297544 42 H 6.205796 6.991649 4.582239 5.346671 4.211607 43 H 6.842897 5.655460 6.600179 8.271998 9.364280 44 H 7.148119 8.296824 3.768505 4.600378 6.604086 45 H 7.950606 6.661360 7.481466 9.248898 11.196149 46 H 5.532082 4.945054 4.343805 5.923237 9.467859 47 H 9.688506 8.460765 8.857897 10.691058 13.300761 48 H 7.839196 7.198973 6.447402 8.003392 11.901991 41 42 43 44 45 41 H 0.000000 42 H 6.128386 0.000000 43 H 10.430950 7.511409 0.000000 44 H 5.504397 4.168697 9.340378 0.000000 45 H 11.600733 9.309136 2.267572 10.392390 0.000000 46 H 8.400476 8.020010 4.773722 7.653256 4.295278 47 H 13.147810 11.269419 4.703293 11.666462 2.461429 48 H 10.446664 10.253028 6.322238 9.328186 4.959406 46 47 48 46 H 0.000000 47 H 4.958918 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617514 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7550873532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000701 -0.000003160 -0.000001984 2 9 0.000000472 -0.000002429 -0.000000215 3 9 -0.000000315 0.000001270 0.000000515 4 8 -0.000000320 0.000001434 0.000000638 5 7 -0.000000068 -0.000001157 0.000003010 6 7 0.000000162 -0.000000174 -0.000001517 7 7 -0.000000273 0.000000099 0.000003867 8 7 0.000000042 -0.000001049 0.000005328 9 7 -0.000000459 0.000002744 -0.000000933 10 6 0.000000018 -0.000000028 0.000000310 11 6 0.000000133 -0.000000416 -0.000001571 12 6 0.000000177 -0.000001378 0.000001430 13 6 -0.000000173 0.000000348 0.000000287 14 6 -0.000000037 0.000000992 -0.000002774 15 6 0.000000306 -0.000001098 -0.000001646 16 6 0.000000217 -0.000000875 0.000000074 17 6 -0.000000387 0.000001939 0.000000653 18 6 0.000000265 -0.000001104 -0.000001651 19 6 0.000000083 -0.000000613 0.000000125 20 6 -0.000000468 0.000002268 0.000000674 21 6 0.000000249 -0.000002057 0.000003881 22 6 0.000000699 -0.000002781 -0.000001863 23 6 -0.000000173 0.000000971 0.000000463 24 6 0.000000153 -0.000000305 -0.000001537 25 6 -0.000000483 0.000000044 0.000005212 26 6 0.000000328 -0.000001141 -0.000001929 27 6 -0.000000222 0.000001326 -0.000000956 28 6 0.000000165 -0.000000387 -0.000001669 29 6 -0.000000416 0.000002132 -0.000000853 30 6 -0.000000173 0.000001271 -0.000001204 31 6 -0.000000255 0.000002134 -0.000001151 32 1 0.000000401 -0.000001430 -0.000001962 33 1 0.000000161 -0.000001420 0.000001596 34 1 0.000000431 -0.000002589 0.000000982 35 1 -0.000000227 0.000002012 -0.000002396 36 1 -0.000000096 0.000001479 -0.000002717 37 1 0.000000128 0.000000666 -0.000004031 38 1 -0.000000395 0.000001543 0.000001863 39 1 -0.000000596 0.000002907 0.000000795 40 1 0.000000316 -0.000001610 -0.000000019 41 1 -0.000000726 0.000003484 0.000000903 42 1 0.000000380 -0.000003108 0.000003396 43 1 0.000000838 -0.000003740 -0.000002026 44 1 -0.000000575 0.000001024 0.000006164 45 1 0.000000600 -0.000002394 -0.000002350 46 1 -0.000000312 0.000001959 -0.000000693 47 1 0.000000327 -0.000000990 -0.000002078 48 1 -0.000000602 0.000003388 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000054 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= 1.86D-11 DEPred=-1.97D-12 R=-9.45D+00 Trust test=-9.45D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.58338153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93965 -0.00000 0.00000 -0.00000 -0.00000 2.93965 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 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0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.022578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757136 -1.551632 2.612938 2 9 0 -3.555105 -0.922831 1.741015 3 9 0 -6.939253 -0.986357 -1.489705 4 8 0 -0.783665 0.305907 -1.222778 5 7 0 -2.202676 2.004550 0.783900 6 7 0 1.568935 -1.037419 0.238781 7 7 0 -1.993830 2.742331 -0.326037 8 7 0 -3.828348 3.466546 0.764740 9 7 0 8.696028 0.782026 -1.730446 10 6 0 -1.506527 -0.179904 -0.117324 11 6 0 -0.867710 -1.538431 0.290338 12 6 0 -1.386806 0.833842 1.046049 13 6 0 -2.976342 -0.397638 -0.489754 14 6 0 -0.783177 -2.491314 -0.904684 15 6 0 0.498404 -1.350261 0.899349 16 6 0 -3.934561 -0.763555 0.453679 17 6 0 -3.420675 -0.238461 -1.802998 18 6 0 2.668657 -0.933042 1.066938 19 6 0 -5.270122 -0.967455 0.153954 20 6 0 -4.752580 -0.434093 -2.157536 21 6 0 -3.305246 2.438826 1.412678 22 6 0 2.415549 -1.174304 2.389866 23 6 0 -5.652258 -0.795310 -1.167880 24 6 0 3.973398 -0.574188 0.479869 25 6 0 -2.992473 3.607967 -0.292946 26 6 0 5.157647 -0.666643 1.223332 27 6 0 4.033531 -0.131420 -0.847786 28 6 0 6.374793 -0.316685 0.660809 29 6 0 5.246267 0.219542 -1.421621 30 6 0 6.420278 0.128614 -0.665917 31 6 0 7.680879 0.490546 -1.255547 32 1 0 -1.519937 -1.970051 1.056750 33 1 0 -0.342313 1.143736 1.130171 34 1 0 -1.717426 0.407335 1.992958 35 1 0 -0.124237 -2.073171 -1.666327 36 1 0 -1.773013 -2.650709 -1.338330 37 1 0 -0.383638 -3.455782 -0.584251 38 1 0 -1.025759 1.241053 -1.342334 39 1 0 -2.695439 0.037655 -2.559353 40 1 0 -5.980279 -1.247187 0.921817 41 1 0 -5.094467 -0.311535 -3.178034 42 1 0 -3.673158 1.985858 2.322853 43 1 0 3.094749 -1.143861 3.228896 44 1 0 -3.114165 4.364734 -1.054499 45 1 0 5.135026 -1.025795 2.246406 46 1 0 3.116515 -0.064186 -1.421064 47 1 0 7.289141 -0.391417 1.238443 48 1 0 5.289851 0.564386 -2.448598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444217 0.000000 3 F 8.739887 4.679107 0.000000 4 O 4.531803 4.239664 6.295432 0.000000 5 N 4.975169 3.363732 6.045657 2.987598 0.000000 6 N 2.561260 5.340939 8.682139 3.078215 4.876042 7 N 5.885874 4.488173 6.301940 2.864403 1.349036 8 N 7.044474 4.504931 5.881208 4.817672 2.186460 9 N 9.345424 12.847095 15.736809 9.505209 11.251590 10 C 3.802649 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115368 6.351139 2.387083 3.818174 12 C 3.569610 2.875830 6.369682 2.406256 1.450836 13 C 4.989715 2.363710 4.129305 2.416636 2.826882 14 C 3.953382 4.140465 6.364308 2.815249 5.007903 15 C 1.744671 4.161975 7.820406 2.981614 4.308587 16 C 5.224508 1.351514 3.585325 3.725910 3.281902 17 C 6.219245 3.611989 3.610803 2.754416 3.634097 18 C 2.535090 6.260168 9.942395 4.323925 5.695564 19 C 6.535726 2.337100 2.342642 4.862627 4.317276 20 C 7.373146 4.107494 2.352134 4.144111 4.593586 21 C 5.819565 3.386882 5.775960 4.225322 1.341498 22 C 1.715363 6.011069 10.129102 5.047493 5.832001 23 C 7.479769 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641362 11.096624 5.128667 6.699718 25 C 7.008936 4.998167 6.173906 4.080076 2.086701 26 C 4.698798 8.731877 12.401523 6.498346 7.842368 27 C 4.972762 8.057023 11.024743 4.851521 6.790806 28 C 6.074040 10.006855 13.503222 7.428260 8.886860 29 C 6.290232 9.421860 12.245233 6.033828 7.971031 30 C 6.756129 10.315383 13.431264 7.227608 8.942955 31 C 8.189864 11.714280 14.696406 8.466621 10.204716 32 H 2.789598 2.388891 6.068037 3.304289 4.042033 33 H 3.266863 3.868574 7.410848 2.536360 2.078908 34 H 3.216424 2.282516 6.429526 3.350098 2.061162 35 H 4.400106 4.970324 6.903390 2.508305 5.191468 36 H 4.818936 3.955222 5.429826 3.119894 5.134191 37 H 3.892194 4.677703 7.063568 3.836410 5.915739 38 H 5.159649 4.537293 6.320798 0.973346 2.547338 39 H 6.418621 4.489401 4.494742 2.348035 3.910094 40 H 6.953082 2.580264 2.608275 5.832339 4.986291 41 H 8.325530 5.190410 2.590189 4.773601 5.424355 42 H 5.676750 2.968660 5.834127 4.872669 2.128624 43 H 2.451553 6.817859 11.089238 6.079583 6.629722 44 H 7.964951 5.997305 6.592032 4.683335 3.127457 45 H 4.424564 8.705423 12.639157 6.988531 8.072409 46 H 4.904318 7.432801 10.098197 3.922714 6.118442 47 H 6.775133 10.868885 14.499792 8.468416 9.800095 48 H 7.116332 9.899390 12.364274 6.201375 8.286199 6 7 8 9 10 6 N 0.000000 7 N 5.224828 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614703 10.958478 13.049621 0.000000 10 C 3.212571 2.969930 4.411971 10.373988 0.000000 11 C 2.488154 4.469115 5.834400 10.046551 1.555593 12 C 3.590223 2.427639 3.601582 10.458258 1.547724 13 C 4.647540 3.294167 4.151095 11.797252 1.531818 14 C 2.992282 5.402921 6.896096 10.062404 2.546721 15 C 1.296247 4.945919 6.476151 8.869245 2.534386 16 C 5.514495 4.082356 4.242853 12.910887 2.561648 17 C 5.450083 3.619726 4.526207 12.159817 2.551252 18 C 1.380626 6.098159 7.852311 6.862654 4.404754 19 C 6.839941 4.972625 4.702355 14.200881 3.854669 20 C 6.787333 4.588546 4.960735 13.510234 3.842387 21 C 6.100816 2.198877 1.322750 12.516182 3.526194 22 C 2.315741 6.492979 7.947626 7.761999 4.759990 23 C 7.360906 5.158265 5.022459 14.445684 4.320819 24 C 2.460518 6.874344 8.790673 5.387768 5.526453 25 C 6.532135 1.322009 1.355502 12.110880 4.072695 26 C 3.739742 8.072501 9.901599 4.831520 6.815093 27 C 2.841777 6.697742 8.795154 4.832428 5.588217 28 C 4.877893 8.964670 10.882451 3.509046 7.920822 29 C 4.226069 7.744920 9.882907 3.508934 6.889193 30 C 5.070862 8.817270 10.873035 2.595999 7.951753 31 C 6.474840 9.976700 12.058211 1.158023 9.281891 32 H 3.328664 4.933885 5.913596 10.941130 2.140853 33 H 3.033955 2.720948 4.204929 9.487127 2.159551 34 H 3.995575 3.302476 3.914497 11.065449 2.200595 35 H 2.751191 5.336742 7.093588 9.271103 2.809733 36 H 4.032196 5.491665 6.787350 11.024440 2.768890 37 H 3.215339 6.409056 7.848849 10.085293 3.494321 38 H 3.797868 2.055202 4.152960 9.740354 1.936726 39 H 5.212506 3.577041 4.908194 11.445816 2.724766 40 H 7.582953 5.776259 5.184088 15.051452 4.715226 41 H 7.523460 5.203261 5.605571 13.909319 4.717900 42 H 6.400242 3.226300 2.155049 13.071924 3.916539 43 H 3.358605 7.323502 8.675090 7.725183 5.770454 44 H 7.265484 2.101903 2.150913 12.360152 4.910858 45 H 4.092395 8.463854 10.135015 5.635983 7.100209 46 H 2.469266 5.932221 8.091658 5.651793 4.804753 47 H 5.842722 9.921771 11.777387 3.488639 8.902058 48 H 4.861379 7.893081 10.094039 3.487858 7.223543 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530189 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507506 2.888917 3.861472 2.489777 0.000000 16 C 3.167441 3.064904 1.393609 3.842073 4.493777 17 C 3.548183 3.661082 1.395485 3.583115 4.888554 18 C 3.670899 4.423697 5.880133 4.269738 2.216338 19 C 4.441379 4.372717 2.449588 4.855465 5.829070 20 C 4.722696 4.816539 2.436769 4.643055 6.144652 21 C 4.797895 2.528004 3.431174 6.003106 5.393371 22 C 3.914128 4.505151 6.161810 4.777072 2.434757 23 C 5.056731 5.074416 2.789001 5.162718 6.512454 24 C 4.939840 5.570897 7.019276 5.312002 3.585225 25 C 5.598236 3.473736 4.010469 6.515860 6.179953 26 C 6.159174 6.716602 8.316778 6.568962 4.720258 27 C 5.224669 5.822232 7.024057 5.364047 4.127368 28 C 7.354167 7.855860 9.422000 7.643057 5.971359 29 C 6.588019 7.103831 8.298228 6.630999 5.513019 30 C 7.537124 8.023635 9.412993 7.668819 6.301247 31 C 8.921037 9.361523 10.721552 8.980804 7.721405 32 H 1.095026 2.807072 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641989 34 H 2.721569 1.089888 2.897708 4.203727 3.032331 35 H 2.160379 4.171545 3.510874 1.090479 2.737330 36 H 2.170091 4.239872 2.691544 1.092352 3.443503 37 H 2.162283 4.697350 4.010398 1.092020 2.722552 38 H 3.227403 2.449601 2.686442 3.765760 3.750084 39 H 3.734350 3.917315 2.133453 3.576361 4.908112 40 H 5.159646 5.044414 3.426063 5.647462 6.479542 41 H 5.603601 5.735984 3.423553 5.339174 6.998872 42 H 4.941889 2.860905 3.751981 6.230093 5.527928 43 H 4.948928 5.362878 7.158446 5.825841 3.494337 44 H 6.457747 4.456823 4.797720 7.243020 7.037709 45 H 6.334180 6.887190 8.583440 6.863107 4.839225 46 H 4.579994 5.212772 6.172635 4.622249 3.727306 47 H 8.291488 8.764150 10.409940 8.611904 6.866475 48 H 7.059687 7.540750 8.549416 6.971560 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633800 6.767492 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106846 2.428026 0.000000 21 C 3.401611 4.185900 6.868519 4.128907 4.805712 22 C 6.651423 7.246889 1.368359 8.006974 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910270 7.745741 1.475051 9.257621 9.116920 25 C 4.533782 4.154349 7.383661 5.130486 4.786744 26 C 9.125240 9.106570 2.508086 10.486774 10.473630 27 C 8.098388 7.515921 2.484280 9.394701 8.888352 28 C 10.321113 10.100874 3.778926 11.674094 11.479342 29 C 9.421827 8.687410 3.763702 10.699806 10.047176 30 C 10.453332 9.913225 4.266680 11.770259 11.286023 31 C 11.807315 11.138925 5.704639 13.108810 12.500378 32 H 2.765816 3.845694 4.315068 3.985490 4.810487 33 H 4.123063 4.471047 3.658272 5.449168 5.722676 34 H 2.942117 4.210391 4.678873 4.230087 5.210255 35 H 4.552811 3.775095 4.070736 5.569216 4.934513 36 H 3.383036 2.957980 5.335179 4.158128 3.802933 37 H 4.575416 4.589127 4.290356 5.533032 5.540169 38 H 3.962984 2.852507 4.917316 5.013083 4.166517 39 H 3.354954 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334879 4.694037 7.093372 3.997059 5.205305 43 H 7.566879 8.281935 2.213608 8.913891 9.544526 44 H 5.408049 4.673714 8.124528 5.877138 5.189396 45 H 9.248786 9.498293 2.735456 10.613617 10.840182 46 H 7.329492 6.550656 2.673134 8.580924 7.912134 47 H 11.257257 11.134358 4.655281 12.619154 12.511496 48 H 9.760964 8.771239 4.633783 10.983299 10.096143 21 22 23 24 25 21 C 0.000000 22 C 6.836453 0.000000 23 C 4.756825 8.825571 0.000000 24 C 7.932657 2.536754 9.768175 0.000000 25 C 2.091380 7.701577 5.218123 8.161558 0.000000 26 C 9.016671 3.022850 11.071969 1.401331 9.327156 27 C 8.097747 3.766677 9.713790 1.400830 7.978446 28 C 10.092637 4.404630 12.174693 2.421930 10.200893 29 C 9.278300 4.948051 10.948615 2.421955 8.979542 30 C 10.209968 5.203197 12.118239 2.791769 10.042155 31 C 11.472148 6.616983 13.395285 4.229745 11.160886 32 H 4.769928 4.230657 4.837879 5.697188 5.924890 33 H 3.245927 3.816535 6.102168 4.690365 3.888578 34 H 2.642888 4.443039 5.188464 5.969783 4.134628 35 H 6.321171 4.869412 5.695647 4.862481 6.510628 36 H 5.984910 5.798557 4.303498 6.374875 6.461496 37 H 6.875313 4.678244 5.931027 5.331014 7.535743 38 H 3.771049 5.621909 5.057836 5.622019 3.251377 39 H 4.681294 7.217049 3.372359 7.354224 4.239334 40 H 4.580768 8.523521 2.163012 9.986187 5.828820 41 H 5.642733 9.388621 2.141469 9.781381 5.301378 42 H 1.081183 6.860281 4.882310 8.271653 3.152296 43 H 7.556073 1.079913 9.796084 2.941718 8.487492 44 H 3.135697 8.551159 5.751593 8.773869 1.080495 45 H 9.161708 2.727305 11.317065 2.161939 9.694137 46 H 7.452126 4.030745 8.802842 2.146602 7.216446 47 H 10.967301 5.068589 13.169409 3.406317 11.137855 48 H 9.607220 5.890279 11.100395 3.406658 9.083343 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152139 8.075714 7.531146 8.391602 33 H 5.791002 4.968536 6.890040 6.212729 7.070293 34 H 7.000884 6.436893 8.233033 7.758069 8.565601 35 H 6.182779 4.661270 7.123076 5.844547 6.977059 36 H 7.650666 6.348496 8.708099 7.583903 8.677949 37 H 6.461617 5.534638 7.555164 6.775325 7.690763 38 H 6.961067 5.265423 7.823510 6.355162 7.559003 39 H 8.745038 6.945292 9.631413 8.024849 9.310728 40 H 11.157120 10.229996 12.392811 11.561935 12.577262 41 H 11.162614 9.422464 12.094655 10.502276 11.793803 42 H 9.285894 8.598190 10.441524 9.833468 10.689225 43 H 2.916432 4.304147 4.247114 5.302378 5.277111 44 H 9.946162 8.446756 10.719062 9.338855 10.440369 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395828 3.329844 0.000000 34 H 9.944237 2.562704 1.782589 0.000000 35 H 8.225645 3.061660 4.268074 4.699099 0.000000 36 H 9.962451 2.502749 4.747443 4.522412 1.777525 37 H 9.003366 2.488264 4.908821 4.831632 1.774765 38 H 8.739356 4.038688 2.567070 3.506802 3.449898 39 H 10.467712 4.299870 4.513668 4.670836 3.444439 40 H 13.942305 4.520552 6.127527 4.696456 6.455537 41 H 12.944063 5.784577 6.577341 6.217744 5.485599 42 H 11.998127 4.678524 3.636782 2.534848 6.707020 43 H 6.619223 5.166830 4.631538 5.204880 5.932006 44 H 11.470952 6.865015 4.778156 5.186413 7.124649 45 H 4.587410 6.826084 5.996172 7.005297 6.638247 46 H 4.600929 5.591830 4.464456 5.936739 3.820818 47 H 2.674192 8.951254 7.785083 9.073343 8.137824 48 H 2.673170 8.067469 6.698098 8.297833 6.072974 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800757 0.000000 39 H 3.093391 4.631365 2.391053 0.000000 40 H 4.977873 6.202299 5.988738 4.955757 0.000000 41 H 4.459630 6.229438 4.725961 2.502006 4.297544 42 H 6.205849 6.991684 4.582253 5.346715 4.211685 43 H 6.842898 5.655462 6.600193 8.272006 9.364263 44 H 7.148125 8.296829 3.768510 4.600384 6.604096 45 H 7.950577 6.661314 7.481505 9.248914 11.196140 46 H 5.532127 4.945124 4.343763 5.923249 9.467853 47 H 9.688489 8.460739 8.857931 10.691080 13.300756 48 H 7.839234 7.199030 6.447374 8.003410 11.901989 41 42 43 44 45 41 H 0.000000 42 H 6.128450 0.000000 43 H 10.430952 7.511366 0.000000 44 H 5.504406 4.168696 9.340380 0.000000 45 H 11.600742 9.309135 2.267588 10.392445 0.000000 46 H 8.400496 8.019928 4.773710 7.653174 4.295278 47 H 13.147829 11.269400 4.703297 11.666505 2.461430 48 H 10.446692 10.252944 6.322225 9.328110 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7542478207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2540 2080. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000811 -0.000002946 -0.000001877 2 9 0.000000564 -0.000002399 -0.000000168 3 9 -0.000000202 0.000001279 0.000000529 4 8 -0.000000213 0.000001346 0.000000686 5 7 0.000000293 -0.000001033 0.000003258 6 7 0.000000076 0.000000011 -0.000001602 7 7 -0.000000275 0.000000683 0.000004256 8 7 0.000000064 -0.000001152 0.000005518 9 7 -0.000000523 0.000002763 -0.000000944 10 6 -0.000000200 0.000000078 0.000000051 11 6 0.000000293 -0.000000502 -0.000001598 12 6 0.000000106 -0.000001554 0.000001505 13 6 0.000000128 0.000000287 0.000000422 14 6 -0.000000016 0.000001160 -0.000002698 15 6 0.000000232 -0.000001297 -0.000001672 16 6 0.000000005 -0.000000862 -0.000000002 17 6 -0.000000385 0.000001876 0.000000584 18 6 0.000000515 -0.000001078 -0.000001567 19 6 0.000000195 -0.000000608 0.000000245 20 6 -0.000000475 0.000002248 0.000000678 21 6 -0.000000317 -0.000002148 0.000003637 22 6 0.000000521 -0.000002931 -0.000002055 23 6 -0.000000319 0.000000990 0.000000419 24 6 0.000000122 -0.000000290 -0.000001502 25 6 -0.000000364 -0.000000267 0.000004672 26 6 0.000000200 -0.000001136 -0.000001913 27 6 -0.000000110 0.000001265 -0.000000891 28 6 0.000000241 -0.000000347 -0.000001779 29 6 -0.000000425 0.000002153 -0.000000979 30 6 -0.000000319 0.000001254 -0.000001161 31 6 -0.000000152 0.000002095 -0.000001104 32 1 0.000000350 -0.000001427 -0.000001914 33 1 0.000000232 -0.000001475 0.000001551 34 1 0.000000450 -0.000002555 0.000001058 35 1 -0.000000245 0.000001977 -0.000002414 36 1 -0.000000148 0.000001488 -0.000002747 37 1 0.000000111 0.000000642 -0.000004018 38 1 -0.000000417 0.000001526 0.000001847 39 1 -0.000000660 0.000002899 0.000000732 40 1 0.000000269 -0.000001590 -0.000000072 41 1 -0.000000701 0.000003480 0.000000906 42 1 0.000000459 -0.000003172 0.000003418 43 1 0.000000796 -0.000003786 -0.000001968 44 1 -0.000000579 0.000001073 0.000006193 45 1 0.000000623 -0.000002366 -0.000002330 46 1 -0.000000337 0.000001961 -0.000000720 47 1 0.000000322 -0.000000984 -0.000002049 48 1 -0.000000596 0.000003370 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000063 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -5.46D-11 DEPred=-3.02D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.29573850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49786 0.50214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 0.00000 -0.00000 0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93965 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 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-2.94473 D43 1.25803 -0.00000 0.00000 -0.00000 0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 -0.00000 0.00000 -0.85317 D45 -0.83201 -0.00000 0.00000 -0.00000 0.00000 -0.83201 D46 -2.91244 -0.00000 0.00000 -0.00000 0.00000 -2.91244 D47 1.25954 -0.00000 0.00000 -0.00000 0.00000 1.25954 D48 -3.04227 -0.00000 0.00000 -0.00000 0.00000 -3.04227 D49 0.10069 -0.00000 0.00000 -0.00000 -0.00000 0.10069 D50 1.18266 0.00000 0.00000 -0.00000 0.00000 1.18266 D51 -1.95757 0.00000 0.00000 -0.00000 0.00000 -1.95757 D52 -0.93614 0.00000 0.00000 -0.00000 0.00000 -0.93614 D53 2.20682 0.00000 0.00000 -0.00000 0.00000 2.20682 D54 1.10635 0.00000 -0.00000 0.00000 0.00000 1.10635 D55 -0.99474 0.00000 -0.00000 0.00000 0.00000 -0.99474 D56 -3.08719 0.00000 -0.00000 0.00000 0.00000 -3.08719 D57 -1.06254 0.00000 -0.00000 0.00000 0.00000 -1.06254 D58 3.11955 0.00000 -0.00000 0.00000 0.00000 3.11955 D59 1.02710 0.00000 -0.00000 0.00000 0.00000 1.02711 D60 -3.12855 -0.00000 -0.00000 0.00000 0.00000 -3.12855 D61 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0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D81 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 -0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D87 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D88 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95673 -0.00000 -0.00003 0.00000 -0.00003 -2.95675 D90 0.18495 -0.00000 -0.00003 0.00000 -0.00003 0.18492 D91 0.19310 -0.00000 -0.00003 0.00000 -0.00003 0.19308 D92 -2.94841 -0.00000 -0.00003 0.00000 -0.00003 -2.94844 D93 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D94 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D95 -0.00225 -0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D96 3.13854 -0.00000 -0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 -0.00000 0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 -0.00000 0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 0.00000 -0.00000 -3.12045 D105 3.13512 0.00000 0.00000 -0.00000 0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 0.00000 -0.01074 D113 0.00107 0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.218139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551636 2.612937 2 9 0 -3.555106 -0.922832 1.741014 3 9 0 -6.939251 -0.986347 -1.489709 4 8 0 -0.783662 0.305913 -1.222772 5 7 0 -2.202676 2.004550 0.783910 6 7 0 1.568936 -1.037418 0.238781 7 7 0 -1.993822 2.742340 -0.326019 8 7 0 -3.828364 3.466527 0.764734 9 7 0 8.696028 0.782022 -1.730453 10 6 0 -1.506526 -0.179901 -0.117320 11 6 0 -0.867710 -1.538429 0.290338 12 6 0 -1.386805 0.833841 1.046056 13 6 0 -2.976340 -0.397633 -0.489753 14 6 0 -0.783177 -2.491309 -0.904687 15 6 0 0.498406 -1.350261 0.899349 16 6 0 -3.934560 -0.763553 0.453678 17 6 0 -3.420671 -0.238452 -1.802997 18 6 0 2.668659 -0.933044 1.066938 19 6 0 -5.270122 -0.967451 0.153951 20 6 0 -4.752576 -0.434082 -2.157536 21 6 0 -3.305263 2.438808 1.412673 22 6 0 2.415551 -1.174309 2.389864 23 6 0 -5.652256 -0.795302 -1.167882 24 6 0 3.973399 -0.574189 0.479868 25 6 0 -2.992475 3.607963 -0.292939 26 6 0 5.157645 -0.666618 1.223338 27 6 0 4.033535 -0.131449 -0.847796 28 6 0 6.374791 -0.316661 0.660814 29 6 0 5.246270 0.219512 -1.421633 30 6 0 6.420278 0.128610 -0.665921 31 6 0 7.680880 0.490542 -1.255552 32 1 0 -1.519936 -1.970051 1.056749 33 1 0 -0.342313 1.143736 1.130180 34 1 0 -1.717426 0.407331 1.992965 35 1 0 -0.124238 -2.073165 -1.666329 36 1 0 -1.773014 -2.650703 -1.338333 37 1 0 -0.383640 -3.455779 -0.584256 38 1 0 -1.025753 1.241061 -1.342323 39 1 0 -2.695435 0.037665 -2.559350 40 1 0 -5.980279 -1.247184 0.921812 41 1 0 -5.094462 -0.311522 -3.178035 42 1 0 -3.673183 1.985829 2.322839 43 1 0 3.094751 -1.143872 3.228895 44 1 0 -3.114163 4.364735 -1.054488 45 1 0 5.135023 -1.025746 2.246420 46 1 0 3.116520 -0.064234 -1.421080 47 1 0 7.289137 -0.391371 1.238454 48 1 0 5.289856 0.564336 -2.448617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531800 4.239663 6.295432 0.000000 5 N 4.975168 3.363729 6.045655 2.987598 0.000000 6 N 2.561260 5.340939 8.682138 3.078212 4.876043 7 N 5.885870 4.488175 6.301948 2.864407 1.349036 8 N 7.044476 4.504916 5.881175 4.817663 2.186460 9 N 9.345425 12.847096 15.736805 9.505206 11.251594 10 C 3.802648 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115368 6.351139 2.387083 3.818174 12 C 3.569609 2.875829 6.369681 2.406257 1.450836 13 C 4.989716 2.363710 4.129305 2.416636 2.826881 14 C 3.953383 4.140464 6.364307 2.815250 5.007902 15 C 1.744671 4.161977 7.820407 2.981612 4.308588 16 C 5.224510 1.351514 3.585325 3.725910 3.281900 17 C 6.219245 3.611988 3.610803 2.754417 3.634097 18 C 2.535090 6.260170 9.942395 4.323922 5.695566 19 C 6.535728 2.337101 2.342641 4.862627 4.317274 20 C 7.373147 4.107494 2.352134 4.144111 4.593585 21 C 5.819568 3.386864 5.775931 4.225314 1.341498 22 C 1.715362 6.011072 10.129103 5.047491 5.832003 23 C 7.479771 3.588312 1.340308 4.991883 4.852655 24 C 3.981171 7.641363 11.096623 5.128664 6.699720 25 C 7.008935 4.998162 6.173895 4.080071 2.086701 26 C 4.698798 8.731876 12.401522 6.498338 7.842357 27 C 4.972763 8.057027 11.024741 4.851523 6.790823 28 C 6.074041 10.006854 13.503220 7.428254 8.886851 29 C 6.290233 9.421863 12.245230 6.033829 7.971047 30 C 6.756130 10.315384 13.431261 7.227605 8.942958 31 C 8.189865 11.714282 14.696402 8.466618 10.204720 32 H 2.789598 2.388891 6.068039 3.304289 4.042032 33 H 3.266862 3.868573 7.410847 2.536359 2.078907 34 H 3.216424 2.282516 6.429526 3.350099 2.061162 35 H 4.400106 4.970323 6.903388 2.508305 5.191468 36 H 4.818937 3.955220 5.429824 3.119895 5.134189 37 H 3.892195 4.677702 7.063567 3.836410 5.915738 38 H 5.159645 4.537293 6.320800 0.973346 2.547339 39 H 6.418621 4.489401 4.494742 2.348036 3.910095 40 H 6.953085 2.580264 2.608275 5.832340 4.986289 41 H 8.325530 5.190410 2.590189 4.773602 5.424354 42 H 5.676756 2.968631 5.834086 4.872659 2.128624 43 H 2.451552 6.817862 11.089239 6.079581 6.629725 44 H 7.964949 5.997301 6.592024 4.683331 3.127457 45 H 4.424564 8.705421 12.639157 6.988522 8.072388 46 H 4.904319 7.432807 10.098195 3.922723 6.118473 47 H 6.775133 10.868883 14.499789 8.468408 9.800080 48 H 7.116333 9.899396 12.364270 6.201379 8.286224 6 7 8 9 10 6 N 0.000000 7 N 5.224826 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958475 13.049633 0.000000 10 C 3.212570 2.969934 4.411960 10.373987 0.000000 11 C 2.488154 4.469118 5.834391 10.046550 1.555593 12 C 3.590224 2.427639 3.601582 10.458261 1.547724 13 C 4.647539 3.294174 4.151075 11.797250 1.531818 14 C 2.992282 5.402925 6.896082 10.062401 2.546721 15 C 1.296247 4.945919 6.476149 8.869245 2.534385 16 C 5.514494 4.082362 4.242831 12.910887 2.561648 17 C 5.450081 3.619736 4.526183 12.159812 2.551252 18 C 1.380626 6.098156 7.852316 6.862654 4.404754 19 C 6.839941 4.972631 4.702327 14.200879 3.854669 20 C 6.787331 4.588556 4.960704 13.510228 3.842387 21 C 6.100818 2.198877 1.322750 12.516196 3.526183 22 C 2.315741 6.492975 7.947634 7.762000 4.759990 23 C 7.360906 5.158273 5.022427 14.445681 4.320819 24 C 2.460518 6.874340 8.790680 5.387768 5.526453 25 C 6.532133 1.322009 1.355502 12.110884 4.072690 26 C 3.739744 8.072483 9.901594 4.831520 6.815089 27 C 2.841774 6.697756 8.795177 4.832428 5.588221 28 C 4.877894 8.964653 10.882449 3.509046 7.920818 29 C 4.226067 7.744931 9.882930 3.508934 6.889196 30 C 5.070861 8.817267 10.873046 2.595999 7.951752 31 C 6.474840 9.976696 12.058223 1.158023 9.281890 32 H 3.328664 4.933887 5.913586 10.941130 2.140853 33 H 3.033957 2.720943 4.204934 9.487131 2.159551 34 H 3.995576 3.302476 3.914498 11.065453 2.200596 35 H 2.751191 5.336747 7.093576 9.271100 2.809733 36 H 4.032196 5.491670 6.787330 11.024437 2.768889 37 H 3.215340 6.409060 7.848836 10.085291 3.494321 38 H 3.797864 2.055206 4.152953 9.740349 1.936726 39 H 5.212504 3.577052 4.908173 11.445810 2.724766 40 H 7.582953 5.776264 5.184061 15.051451 4.715226 41 H 7.523458 5.203271 5.605540 13.909311 4.717900 42 H 6.400244 3.226300 2.155050 13.071943 3.916525 43 H 3.358605 7.323499 8.675102 7.725186 5.770454 44 H 7.265481 2.101903 2.150913 12.360153 4.910855 45 H 4.092399 8.463825 10.135000 5.635983 7.100203 46 H 2.469260 5.932252 8.091693 5.651793 4.804761 47 H 5.842724 9.921746 11.777378 3.488639 8.902052 48 H 4.861376 7.893104 10.094072 3.487858 7.223548 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167441 3.064903 1.393609 3.842071 4.493777 17 C 3.548183 3.661083 1.395485 3.583113 4.888553 18 C 3.670899 4.423698 5.880133 4.269738 2.216338 19 C 4.441379 4.372716 2.449588 4.855464 5.829071 20 C 4.722696 4.816539 2.436769 4.643053 6.144651 21 C 4.797886 2.528004 3.431153 6.003093 5.393370 22 C 3.914127 4.505152 6.161810 4.777072 2.434757 23 C 5.056731 5.074416 2.789001 5.162717 6.512454 24 C 4.939840 5.570899 7.019274 5.312001 3.585225 25 C 5.598232 3.473735 4.010461 6.515854 6.179951 26 C 6.159176 6.716594 8.316775 6.568969 4.720260 27 C 5.224666 5.822246 7.024058 5.364037 4.127367 28 C 7.354168 7.855854 9.421996 7.643062 5.971360 29 C 6.588016 7.103843 8.298228 6.630989 5.513018 30 C 7.537123 8.023638 9.412991 7.668817 6.301246 31 C 8.921036 9.361526 10.721550 8.980802 7.721405 32 H 1.095026 2.807071 2.642968 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189104 2.641990 34 H 2.721569 1.089888 2.897709 4.203727 3.032331 35 H 2.160379 4.171546 3.510872 1.090479 2.737330 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697350 4.010396 1.092020 2.722553 38 H 3.227402 2.449601 2.686444 3.765761 3.750081 39 H 3.734351 3.917316 2.133453 3.576360 4.908111 40 H 5.159647 5.044413 3.426063 5.647461 6.479544 41 H 5.603601 5.735984 3.423553 5.339172 6.998872 42 H 4.941876 2.860904 3.751954 6.230074 5.527927 43 H 4.948928 5.362880 7.158447 5.825840 3.494337 44 H 6.457744 4.456822 4.797715 7.243016 7.037707 45 H 6.334185 6.887175 8.583436 6.863122 4.839228 46 H 4.579988 5.212796 6.172639 4.622228 3.727303 47 H 8.291491 8.764139 10.409935 8.611913 6.866476 48 H 7.059683 7.540768 8.549417 6.971544 6.150818 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767490 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401588 4.185878 6.868526 4.128880 4.805685 22 C 6.651424 7.246889 1.368359 8.006975 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910270 7.745739 1.475051 9.257621 9.116917 25 C 4.533775 4.154340 7.383661 5.130477 4.786733 26 C 9.125238 9.106566 2.508086 10.486773 10.473627 27 C 8.098390 7.515919 2.484280 9.394701 8.888349 28 C 10.321112 10.100870 3.778926 11.674092 11.479338 29 C 9.421829 8.687407 3.763702 10.699806 10.047172 30 C 10.453331 9.913221 4.266680 11.770258 11.286018 31 C 11.807314 11.138921 5.704640 13.108809 12.500373 32 H 2.765816 3.845695 4.315068 3.985491 4.810488 33 H 4.123063 4.471047 3.658273 5.449168 5.722675 34 H 2.942118 4.210392 4.678875 4.230088 5.210257 35 H 4.552809 3.775092 4.070736 5.569214 4.934511 36 H 3.383034 2.957978 5.335179 4.158125 3.802932 37 H 4.575415 4.589126 4.290357 5.533031 5.540168 38 H 3.962986 2.852510 4.917311 5.013085 4.166520 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334844 4.694008 7.093382 3.997018 5.205269 43 H 7.566881 8.281935 2.213608 8.913893 9.544527 44 H 5.408045 4.673708 8.124527 5.877132 5.189389 45 H 9.248784 9.498290 2.735457 10.613616 10.840180 46 H 7.329496 6.550655 2.673134 8.580926 7.912132 47 H 11.257254 11.134352 4.655281 12.619152 12.511492 48 H 9.760967 8.771236 4.633783 10.983299 10.096139 21 22 23 24 25 21 C 0.000000 22 C 6.836463 0.000000 23 C 4.756796 8.825571 0.000000 24 C 7.932666 2.536755 9.768173 0.000000 25 C 2.091380 7.701578 5.218113 8.161559 0.000000 26 C 9.016669 3.022849 11.071967 1.401331 9.327143 27 C 8.097770 3.766679 9.713789 1.400830 7.978464 28 C 10.092638 4.404630 12.174691 2.421930 10.200883 29 C 9.278323 4.948053 10.948612 2.421955 8.979559 30 C 10.209981 5.203198 12.118236 2.791769 10.042158 31 C 11.472161 6.616984 13.395282 4.229745 11.160889 32 H 4.769917 4.230657 4.837881 5.697189 5.924885 33 H 3.245934 3.816536 6.102168 4.690367 3.888579 34 H 2.642889 4.443040 5.188465 5.969785 4.134628 35 H 6.321161 4.869412 5.695645 4.862481 6.510623 36 H 5.984892 5.798557 4.303496 6.374875 6.461488 37 H 6.875300 4.678244 5.931026 5.331014 7.535737 38 H 3.771043 5.621905 5.057838 5.622014 3.251374 39 H 4.681276 7.217048 3.372359 7.354221 4.239326 40 H 4.580742 8.523523 2.163012 9.986188 5.828812 41 H 5.642707 9.388620 2.141469 9.781378 5.301367 42 H 1.081183 6.860295 4.882270 8.271666 3.152296 43 H 7.556086 1.079913 9.796085 2.941719 8.487495 44 H 3.135697 8.551158 5.751587 8.773868 1.080495 45 H 9.161696 2.727302 11.317064 2.161939 9.694113 46 H 7.452159 4.030748 8.802841 2.146602 7.216479 47 H 10.967295 5.068588 13.169407 3.406317 11.137836 48 H 9.607251 5.890282 11.100393 3.406658 9.083372 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805643 6.152137 8.075716 7.531143 8.391601 33 H 5.790993 4.968553 6.890033 6.212745 7.070297 34 H 7.000878 6.436905 8.233029 7.758081 8.565605 35 H 6.182786 4.661258 7.123081 5.844536 6.977056 36 H 7.650673 6.348486 8.708104 7.583893 8.677946 37 H 6.461630 5.534623 7.555174 6.775312 7.690761 38 H 6.961054 5.265428 7.823498 6.355166 7.558998 39 H 8.745034 6.945290 9.631408 8.024846 9.310723 40 H 11.157121 10.229997 12.392811 11.561935 12.577263 41 H 11.162611 9.422460 12.094650 10.502270 11.793798 42 H 9.285898 8.598214 10.441531 9.833493 10.689242 43 H 2.916430 4.304152 4.247114 5.302383 5.277114 44 H 9.946146 8.446773 10.719048 9.338871 10.440369 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395832 3.329843 0.000000 34 H 9.944241 2.562703 1.782589 0.000000 35 H 8.225642 3.061660 4.268076 4.699100 0.000000 36 H 9.962448 2.502749 4.747444 4.522411 1.777525 37 H 9.003364 2.488264 4.908822 4.831632 1.774765 38 H 8.739351 4.038688 2.567067 3.506802 3.449899 39 H 10.467707 4.299871 4.513669 4.670838 3.444437 40 H 13.942305 4.520554 6.127526 4.696457 6.455536 41 H 12.944056 5.784578 6.577340 6.217745 5.485597 42 H 11.998146 4.678509 3.636792 2.534849 6.707005 43 H 6.619226 5.166829 4.631540 5.204882 5.932005 44 H 11.470952 6.865012 4.778155 5.186414 7.124645 45 H 4.587410 6.826090 5.996153 7.005284 6.638261 46 H 4.600929 5.591825 4.464487 5.936759 3.820794 47 H 2.674192 8.951258 7.785069 9.073334 8.137833 48 H 2.673171 8.067464 6.698121 8.297849 6.072957 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800758 0.000000 39 H 3.093390 4.631365 2.391057 0.000000 40 H 4.977871 6.202299 5.988740 4.955757 0.000000 41 H 4.459628 6.229437 4.725964 2.502005 4.297544 42 H 6.205824 6.991666 4.582246 5.346691 4.211644 43 H 6.842897 5.655461 6.600189 8.272005 9.364266 44 H 7.148119 8.296825 3.768507 4.600378 6.604091 45 H 7.950592 6.661338 7.481487 9.248910 11.196140 46 H 5.532108 4.945096 4.343781 5.923248 9.467855 47 H 9.688498 8.460755 8.857915 10.691074 13.300755 48 H 7.839218 7.199008 6.447385 8.003407 11.901990 41 42 43 44 45 41 H 0.000000 42 H 6.128415 0.000000 43 H 10.430952 7.511385 0.000000 44 H 5.504399 4.168696 9.340382 0.000000 45 H 11.600740 9.309130 2.267580 10.392418 0.000000 46 H 8.400492 8.019960 4.773716 7.653207 4.295278 47 H 13.147824 11.269402 4.703295 11.666481 2.461429 48 H 10.446686 10.252976 6.322231 9.328139 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7548754578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2293 1052. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000680 -0.000003172 -0.000001970 2 9 0.000000522 -0.000002424 -0.000000102 3 9 -0.000000175 0.000001285 0.000000545 4 8 -0.000000291 0.000001405 0.000000683 5 7 0.000000199 -0.000001114 0.000003071 6 7 0.000000162 -0.000000195 -0.000001455 7 7 -0.000000392 0.000000300 0.000003878 8 7 -0.000000023 -0.000001214 0.000005311 9 7 -0.000000394 0.000002784 -0.000000991 10 6 0.000000018 0.000000059 0.000000172 11 6 0.000000274 -0.000000482 -0.000001555 12 6 0.000000166 -0.000001476 0.000001455 13 6 0.000000096 0.000000377 0.000000341 14 6 -0.000000009 0.000001040 -0.000002740 15 6 0.000000251 -0.000001101 -0.000001646 16 6 0.000000001 -0.000000912 0.000000098 17 6 -0.000000515 0.000001915 0.000000453 18 6 0.000000406 -0.000001110 -0.000001723 19 6 0.000000079 -0.000000605 0.000000147 20 6 -0.000000483 0.000002232 0.000000743 21 6 -0.000000097 -0.000001941 0.000003835 22 6 0.000000630 -0.000002729 -0.000002004 23 6 -0.000000262 0.000000997 0.000000348 24 6 0.000000089 -0.000000331 -0.000001501 25 6 -0.000000272 0.000000002 0.000005167 26 6 0.000000303 -0.000001135 -0.000001946 27 6 -0.000000120 0.000001337 -0.000000962 28 6 0.000000224 -0.000000341 -0.000001883 29 6 -0.000000299 0.000002143 -0.000000800 30 6 -0.000000118 0.000001304 -0.000001271 31 6 -0.000000580 0.000002006 -0.000000937 32 1 0.000000369 -0.000001426 -0.000001932 33 1 0.000000176 -0.000001444 0.000001564 34 1 0.000000428 -0.000002589 0.000001049 35 1 -0.000000236 0.000002002 -0.000002400 36 1 -0.000000139 0.000001480 -0.000002738 37 1 0.000000112 0.000000663 -0.000004026 38 1 -0.000000440 0.000001539 0.000001869 39 1 -0.000000595 0.000002904 0.000000780 40 1 0.000000303 -0.000001594 -0.000000038 41 1 -0.000000695 0.000003471 0.000000935 42 1 0.000000427 -0.000003147 0.000003426 43 1 0.000000848 -0.000003743 -0.000001954 44 1 -0.000000581 0.000001030 0.000006180 45 1 0.000000610 -0.000002417 -0.000002323 46 1 -0.000000326 0.000001990 -0.000000687 47 1 0.000000295 -0.000001024 -0.000002071 48 1 -0.000000625 0.000003400 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000052 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= 5.46D-11 DEPred=-2.22D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.73134645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39235 0.60765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 -0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93965 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 -0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 A1 1.56105 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 -0.00000 0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 -0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 -0.00000 0.00000 0.00000 1.79201 A9 1.87170 -0.00000 0.00000 -0.00000 0.00000 1.87170 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94091 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 -0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 0.00000 -0.00000 0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 -0.00000 -0.00000 2.03543 A30 1.91765 0.00000 -0.00000 0.00000 0.00000 1.91765 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.720380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551633 2.612941 2 9 0 -3.555108 -0.922819 1.741017 3 9 0 -6.939249 -0.986346 -1.489710 4 8 0 -0.783660 0.305908 -1.222772 5 7 0 -2.202674 2.004551 0.783907 6 7 0 1.568935 -1.037421 0.238783 7 7 0 -1.993819 2.742339 -0.326025 8 7 0 -3.828366 3.466524 0.764723 9 7 0 8.696024 0.782032 -1.730453 10 6 0 -1.506525 -0.179903 -0.117319 11 6 0 -0.867710 -1.538430 0.290343 12 6 0 -1.386803 0.833842 1.046055 13 6 0 -2.976338 -0.397634 -0.489752 14 6 0 -0.783180 -2.491314 -0.904679 15 6 0 0.498406 -1.350262 0.899353 16 6 0 -3.934561 -0.763547 0.453680 17 6 0 -3.420668 -0.238460 -1.802997 18 6 0 2.668659 -0.933045 1.066939 19 6 0 -5.270122 -0.967444 0.153952 20 6 0 -4.752572 -0.434090 -2.157538 21 6 0 -3.305263 2.438808 1.412666 22 6 0 2.415552 -1.174307 2.389866 23 6 0 -5.652254 -0.795302 -1.167883 24 6 0 3.973399 -0.574190 0.479868 25 6 0 -2.992474 3.607960 -0.292948 26 6 0 5.157649 -0.666645 1.223329 27 6 0 4.033529 -0.131421 -0.847786 28 6 0 6.374794 -0.316686 0.660805 29 6 0 5.246264 0.219543 -1.421624 30 6 0 6.420275 0.128615 -0.665921 31 6 0 7.680876 0.490549 -1.255552 32 1 0 -1.519937 -1.970049 1.056756 33 1 0 -0.342311 1.143737 1.130177 34 1 0 -1.717423 0.407335 1.992965 35 1 0 -0.124240 -2.073173 -1.666323 36 1 0 -1.773017 -2.650708 -1.338323 37 1 0 -0.383643 -3.455783 -0.584246 38 1 0 -1.025751 1.241055 -1.342326 39 1 0 -2.695430 0.037651 -2.559352 40 1 0 -5.980282 -1.247171 0.921814 41 1 0 -5.094456 -0.311535 -3.178037 42 1 0 -3.673184 1.985831 2.322832 43 1 0 3.094752 -1.143865 3.228896 44 1 0 -3.114163 4.364730 -1.054499 45 1 0 5.135029 -1.025798 2.246402 46 1 0 3.116512 -0.064186 -1.421063 47 1 0 7.289143 -0.391417 1.238437 48 1 0 5.289846 0.564389 -2.448600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531800 4.239663 6.295431 0.000000 5 N 4.975169 3.363723 6.045655 2.987599 0.000000 6 N 2.561260 5.340942 8.682137 3.078210 4.876043 7 N 5.885872 4.488170 6.301946 2.864408 1.349036 8 N 7.044478 4.504903 5.881166 4.817662 2.186460 9 N 9.345424 12.847095 15.736800 9.505201 11.251586 10 C 3.802649 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115372 6.351139 2.387083 3.818174 12 C 3.569610 2.875826 6.369682 2.406257 1.450836 13 C 4.989717 2.363710 4.129305 2.416636 2.826881 14 C 3.953382 4.140468 6.364305 2.815250 5.007902 15 C 1.744671 4.161980 7.820407 2.981611 4.308588 16 C 5.224513 1.351514 3.585325 3.725909 3.281897 17 C 6.219245 3.611989 3.610803 2.754416 3.634100 18 C 2.535090 6.260173 9.942394 4.323920 5.695565 19 C 6.535731 2.337101 2.342641 4.862627 4.317271 20 C 7.373147 4.107494 2.352134 4.144111 4.593588 21 C 5.819570 3.386853 5.775926 4.225313 1.341499 22 C 1.715362 6.011075 10.129103 5.047489 5.832002 23 C 7.479772 3.588312 1.340308 4.991882 4.852655 24 C 3.981171 7.641365 11.096621 5.128661 6.699718 25 C 7.008937 4.998153 6.173890 4.080071 2.086701 26 C 4.698799 8.731882 12.401521 6.498339 7.842368 27 C 4.972762 8.057023 11.024737 4.851513 6.790805 28 C 6.074041 10.006858 13.503218 7.428253 8.886859 29 C 6.290232 9.421859 12.245224 6.033820 7.971028 30 C 6.756129 10.315384 13.431257 7.227600 8.942953 31 C 8.189864 11.714281 14.696398 8.466613 10.204713 32 H 2.789598 2.388896 6.068040 3.304289 4.042031 33 H 3.266864 3.868572 7.410847 2.536358 2.078908 34 H 3.216424 2.282515 6.429529 3.350099 2.061162 35 H 4.400106 4.970325 6.903385 2.508306 5.191468 36 H 4.818936 3.955222 5.429822 3.119897 5.134189 37 H 3.892194 4.677707 7.063565 3.836411 5.915738 38 H 5.159646 4.537291 6.320798 0.973346 2.547340 39 H 6.418619 4.489401 4.494741 2.348036 3.910100 40 H 6.953089 2.580265 2.608275 5.832339 4.986284 41 H 8.325530 5.190410 2.590189 4.773601 5.424358 42 H 5.676758 2.968618 5.834081 4.872658 2.128624 43 H 2.451553 6.817866 11.089240 6.079578 6.629723 44 H 7.964951 5.997292 6.592019 4.683331 3.127458 45 H 4.424565 8.705430 12.639157 6.988526 8.072410 46 H 4.904317 7.432800 10.098188 3.922707 6.118440 47 H 6.775133 10.868889 14.499788 8.468409 9.800094 48 H 7.116332 9.899389 12.364264 6.201366 8.286195 6 7 8 9 10 6 N 0.000000 7 N 5.224827 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614702 10.958466 13.049626 0.000000 10 C 3.212569 2.969934 4.411958 10.373983 0.000000 11 C 2.488154 4.469118 5.834388 10.046550 1.555593 12 C 3.590224 2.427639 3.601582 10.458254 1.547724 13 C 4.647537 3.294174 4.151069 11.797245 1.531818 14 C 2.992282 5.402926 6.896078 10.062405 2.546721 15 C 1.296247 4.945919 6.476149 8.869245 2.534385 16 C 5.514495 4.082358 4.242820 12.910884 2.561648 17 C 5.450077 3.619739 4.526181 12.159806 2.551252 18 C 1.380626 6.098155 7.852317 6.862654 4.404753 19 C 6.839942 4.972628 4.702315 14.200876 3.854669 20 C 6.787328 4.588557 4.960701 13.510222 3.842386 21 C 6.100818 2.198877 1.322750 12.516189 3.526181 22 C 2.315741 6.492975 7.947635 7.761999 4.759989 23 C 7.360904 5.158272 5.022419 14.445676 4.320819 24 C 2.460518 6.874338 8.790680 5.387768 5.526451 25 C 6.532133 1.322009 1.355502 12.110875 4.072689 26 C 3.739742 8.072494 9.901609 4.831520 6.815090 27 C 2.841776 6.697735 8.795157 4.832428 5.588213 28 C 4.877893 8.964661 10.882461 3.509046 7.920819 29 C 4.226068 7.744910 9.882910 3.508934 6.889189 30 C 5.070861 8.817260 10.873042 2.595999 7.951749 31 C 6.474840 9.976688 12.058217 1.158023 9.281886 32 H 3.328664 4.933887 5.913582 10.941130 2.140853 33 H 3.033957 2.720943 4.204935 9.487124 2.159551 34 H 3.995576 3.302476 3.914498 11.065447 2.200596 35 H 2.751191 5.336748 7.093573 9.271104 2.809733 36 H 4.032196 5.491671 6.787325 11.024441 2.768889 37 H 3.215340 6.409061 7.848832 10.085297 3.494321 38 H 3.797863 2.055207 4.152953 9.740342 1.936726 39 H 5.212500 3.577058 4.908175 11.445803 2.724766 40 H 7.582955 5.776259 5.184046 15.051450 4.715226 41 H 7.523454 5.203275 5.605539 13.909304 4.717900 42 H 6.400244 3.226300 2.155050 13.071938 3.916522 43 H 3.358605 7.323497 8.675103 7.725184 5.770453 44 H 7.265481 2.101903 2.150913 12.360143 4.910854 45 H 4.092395 8.463848 10.135028 5.635983 7.100208 46 H 2.469265 5.932215 8.091657 5.651793 4.804748 47 H 5.842722 9.921762 11.777399 3.488639 8.902055 48 H 4.861379 7.893072 10.094039 3.487858 7.223538 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060327 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842073 4.493779 17 C 3.548181 3.661084 1.395485 3.583109 4.888551 18 C 3.670899 4.423698 5.880132 4.269739 2.216338 19 C 4.441380 4.372716 2.449588 4.855464 5.829072 20 C 4.722695 4.816541 2.436769 4.643049 6.144650 21 C 4.797884 2.528004 3.431150 6.003090 5.393370 22 C 3.914127 4.505152 6.161810 4.777072 2.434757 23 C 5.056731 5.074417 2.789001 5.162715 6.512454 24 C 4.939840 5.570897 7.019272 5.312003 3.585224 25 C 5.598231 3.473735 4.010459 6.515853 6.179951 26 C 6.159174 6.716602 8.316776 6.568963 4.720258 27 C 5.224668 5.822231 7.024051 5.364048 4.127368 28 C 7.354167 7.855859 9.421996 7.643057 5.971359 29 C 6.588018 7.103828 8.298221 6.631000 5.513019 30 C 7.537123 8.023633 9.412987 7.668820 6.301246 31 C 8.921036 9.361520 10.721546 8.980805 7.721404 32 H 1.095026 2.807070 2.642968 2.159110 2.117219 33 H 2.859264 1.092738 3.455155 4.189105 2.641991 34 H 2.721569 1.089888 2.897711 4.203726 3.032331 35 H 2.160379 4.171546 3.510870 1.090479 2.737331 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227403 2.449601 2.686443 3.765761 3.750081 39 H 3.734348 3.917318 2.133454 3.576354 4.908108 40 H 5.159649 5.044413 3.426063 5.647463 6.479546 41 H 5.603599 5.735986 3.423553 5.339167 6.998869 42 H 4.941873 2.860904 3.751950 6.230070 5.527926 43 H 4.948928 5.362878 7.158446 5.825841 3.494337 44 H 6.457743 4.456822 4.797713 7.243015 7.037707 45 H 6.334180 6.887191 8.583439 6.863108 4.839225 46 H 4.579992 5.212770 6.172629 4.622250 3.727305 47 H 8.291488 8.764149 10.409937 8.611905 6.866475 48 H 7.059686 7.540747 8.549408 6.971560 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633802 6.767487 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401580 4.185878 6.868527 4.128872 4.805684 22 C 6.651426 7.246887 1.368359 8.006977 8.521080 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910270 7.745735 1.475051 9.257621 9.116914 25 C 4.533768 4.154341 7.383661 5.130470 4.786733 26 C 9.125241 9.106564 2.508086 10.486775 10.473625 27 C 8.098386 7.515912 2.484279 9.394697 8.888343 28 C 10.321113 10.100867 3.778926 11.674093 11.479335 29 C 9.421824 8.687400 3.763702 10.699801 10.047165 30 C 10.453329 9.913216 4.266679 11.770256 11.286013 31 C 11.807312 11.138915 5.704639 13.108806 12.500367 32 H 2.765819 3.845694 4.315068 3.985494 4.810487 33 H 4.123062 4.471047 3.658273 5.449168 5.722676 34 H 2.942119 4.210395 4.678874 4.230089 5.210259 35 H 4.552809 3.775087 4.070737 5.569213 4.934505 36 H 3.383034 2.957974 5.335179 4.158125 3.802927 37 H 4.575417 4.589122 4.290357 5.533032 5.540164 38 H 3.962984 2.852509 4.917310 5.013083 4.166519 39 H 3.354955 1.083641 6.547189 3.873148 2.148448 40 H 2.153605 3.872172 8.655860 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334835 4.694007 7.093382 3.997009 5.205268 43 H 7.566883 8.281933 2.213608 8.913895 9.544525 44 H 5.408038 4.673709 8.124527 5.877125 5.189389 45 H 9.248789 9.498289 2.735456 10.613620 10.840179 46 H 7.329488 6.550646 2.673134 8.580919 7.912124 47 H 11.257258 11.134351 4.655281 12.619154 12.511490 48 H 9.760959 8.771227 4.633783 10.983293 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836464 0.000000 23 C 4.756791 8.825572 0.000000 24 C 7.932666 2.536754 9.768172 0.000000 25 C 2.091380 7.701579 5.218109 8.161557 0.000000 26 C 9.016682 3.022851 11.071967 1.401331 9.327156 27 C 8.097752 3.766677 9.713784 1.400830 7.978442 28 C 10.092648 4.404630 12.174689 2.421930 10.200892 29 C 9.278305 4.948051 10.948607 2.421955 8.979537 30 C 10.209976 5.203197 12.118233 2.791769 10.042152 31 C 11.472155 6.616983 13.395278 4.229745 11.160881 32 H 4.769913 4.230657 4.837881 5.697189 5.924884 33 H 3.245935 3.816536 6.102168 4.690365 3.888579 34 H 2.642889 4.443039 5.188467 5.969783 4.134629 35 H 6.321159 4.869412 5.695642 4.862482 6.510622 36 H 5.984888 5.798557 4.303494 6.374876 6.461487 37 H 6.875298 4.678244 5.931025 5.331016 7.535736 38 H 3.771043 5.621904 5.057836 5.622011 3.251374 39 H 4.681279 7.217045 3.372359 7.354216 4.239332 40 H 4.580732 8.523527 2.163012 9.986189 5.828803 41 H 5.642708 9.388618 2.141469 9.781373 5.301369 42 H 1.081183 6.860296 4.882265 8.271665 3.152297 43 H 7.556086 1.079913 9.796086 2.941718 8.487494 44 H 3.135697 8.551159 5.751582 8.773867 1.080495 45 H 9.161722 2.727306 11.317065 2.161939 9.694139 46 H 7.452126 4.030744 8.802834 2.146602 7.216441 47 H 10.967313 5.068589 13.169406 3.406316 11.137855 48 H 9.607222 5.890279 11.100386 3.406658 9.083336 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805641 6.152139 8.075714 7.531145 8.391602 33 H 5.791003 4.968535 6.890039 6.212727 7.070291 34 H 7.000884 6.436891 8.233033 7.758068 8.565600 35 H 6.182779 4.661271 7.123076 5.844548 6.977060 36 H 7.650666 6.348497 8.708099 7.583903 8.677949 37 H 6.461620 5.534640 7.555167 6.775328 7.690766 38 H 6.961059 5.265413 7.823501 6.355151 7.558992 39 H 8.745030 6.945281 9.631403 8.024837 9.310717 40 H 11.157124 10.229994 12.392813 11.561932 12.577262 41 H 11.162606 9.422453 12.094645 10.502263 11.793791 42 H 9.285910 8.598197 10.441541 9.833477 10.689238 43 H 2.916433 4.304147 4.247116 5.302379 5.277112 44 H 9.946159 8.446751 10.719058 9.338848 10.440363 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395825 3.329843 0.000000 34 H 9.944235 2.562702 1.782589 0.000000 35 H 8.225646 3.061660 4.268076 4.699100 0.000000 36 H 9.962452 2.502749 4.747444 4.522411 1.777525 37 H 9.003369 2.488264 4.908822 4.831632 1.774765 38 H 8.739345 4.038688 2.567067 3.506803 3.449899 39 H 10.467700 4.299869 4.513670 4.670841 3.444430 40 H 13.942304 4.520557 6.127526 4.696458 6.455537 41 H 12.944049 5.784577 6.577341 6.217748 5.485590 42 H 11.998141 4.678504 3.636793 2.534849 6.707001 43 H 6.619224 5.166830 4.631539 5.204880 5.932006 44 H 11.470944 6.865011 4.778155 5.186414 7.124644 45 H 4.587410 6.826086 5.996173 7.005298 6.638248 46 H 4.600929 5.591829 4.464455 5.936737 3.820818 47 H 2.674192 8.951255 7.785082 9.073342 8.137824 48 H 2.673170 8.067468 6.698095 8.297830 6.072975 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962858 4.800758 0.000000 39 H 3.093384 4.631359 2.391058 0.000000 40 H 4.977872 6.202302 5.988737 4.955757 0.000000 41 H 4.459623 6.229431 4.725964 2.502005 4.297544 42 H 6.205818 6.991662 4.582246 5.346693 4.211633 43 H 6.842898 5.655462 6.600187 8.272002 9.364270 44 H 7.148118 8.296824 3.768507 4.600384 6.604081 45 H 7.950578 6.661317 7.481498 9.248908 11.196146 46 H 5.532127 4.945126 4.343754 5.923237 9.467850 47 H 9.688490 8.460742 8.857921 10.691071 13.300759 48 H 7.839235 7.199033 6.447363 8.003397 11.901984 41 42 43 44 45 41 H 0.000000 42 H 6.128415 0.000000 43 H 10.430950 7.511385 0.000000 44 H 5.504401 4.168697 9.340381 0.000000 45 H 11.600737 9.309155 2.267590 10.392444 0.000000 46 H 8.400484 8.019931 4.773710 7.653167 4.295278 47 H 13.147820 11.269420 4.703299 11.666501 2.461430 48 H 10.446677 10.252949 6.322226 9.328101 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7552439223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1622 869. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000740 -0.000003054 -0.000002006 2 9 0.000000475 -0.000002412 -0.000000272 3 9 -0.000000333 0.000001271 0.000000497 4 8 -0.000000266 0.000001470 0.000000658 5 7 -0.000000014 -0.000001074 0.000003076 6 7 0.000000061 -0.000000119 -0.000001545 7 7 -0.000000062 0.000000339 0.000004119 8 7 0.000000089 -0.000000981 0.000005480 9 7 -0.000000494 0.000002750 -0.000000935 10 6 -0.000000064 -0.000000007 0.000000249 11 6 0.000000153 -0.000000432 -0.000001599 12 6 0.000000163 -0.000001377 0.000001447 13 6 -0.000000202 0.000000310 0.000000339 14 6 -0.000000030 0.000000986 -0.000002765 15 6 0.000000332 -0.000001174 -0.000001631 16 6 0.000000231 -0.000000889 0.000000053 17 6 -0.000000333 0.000001927 0.000000689 18 6 0.000000252 -0.000001062 -0.000001591 19 6 0.000000158 -0.000000598 0.000000188 20 6 -0.000000486 0.000002258 0.000000638 21 6 0.000000084 -0.000002204 0.000003689 22 6 0.000000680 -0.000002883 -0.000001832 23 6 -0.000000205 0.000000967 0.000000464 24 6 0.000000204 -0.000000318 -0.000001506 25 6 -0.000000609 -0.000000195 0.000004988 26 6 0.000000381 -0.000001103 -0.000001883 27 6 -0.000000200 0.000001320 -0.000001072 28 6 0.000000138 -0.000000358 -0.000001735 29 6 -0.000000319 0.000002114 -0.000000833 30 6 -0.000000168 0.000001293 -0.000001248 31 6 -0.000000296 0.000002090 -0.000001104 32 1 0.000000376 -0.000001419 -0.000001937 33 1 0.000000164 -0.000001436 0.000001579 34 1 0.000000446 -0.000002578 0.000000990 35 1 -0.000000235 0.000002005 -0.000002389 36 1 -0.000000099 0.000001478 -0.000002725 37 1 0.000000120 0.000000661 -0.000004031 38 1 -0.000000398 0.000001530 0.000001847 39 1 -0.000000611 0.000002907 0.000000788 40 1 0.000000298 -0.000001604 -0.000000028 41 1 -0.000000726 0.000003479 0.000000889 42 1 0.000000378 -0.000003122 0.000003374 43 1 0.000000834 -0.000003765 -0.000002028 44 1 -0.000000566 0.000001052 0.000006176 45 1 0.000000593 -0.000002379 -0.000002335 46 1 -0.000000327 0.000001953 -0.000000692 47 1 0.000000313 -0.000000992 -0.000002059 48 1 -0.000000623 0.000003373 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001693 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 0.000000034 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= -8.37D-11 DEPred=-1.72D-11 R= 4.86D+00 Trust test= 4.86D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.92842184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75584 0.24416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.93965 -0.00000 -0.00000 0.00000 -0.00000 2.93965 R17 2.92477 0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.498049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757139 -1.551636 2.612940 2 9 0 -3.555107 -0.922823 1.741017 3 9 0 -6.939250 -0.986348 -1.489709 4 8 0 -0.783661 0.305908 -1.222772 5 7 0 -2.202674 2.004551 0.783906 6 7 0 1.568935 -1.037419 0.238783 7 7 0 -1.993818 2.742340 -0.326025 8 7 0 -3.828362 3.466529 0.764724 9 7 0 8.696024 0.782032 -1.730452 10 6 0 -1.506525 -0.179903 -0.117319 11 6 0 -0.867710 -1.538430 0.290342 12 6 0 -1.386804 0.833842 1.046054 13 6 0 -2.976339 -0.397635 -0.489753 14 6 0 -0.783179 -2.491314 -0.904680 15 6 0 0.498405 -1.350262 0.899352 16 6 0 -3.934561 -0.763550 0.453680 17 6 0 -3.420670 -0.238459 -1.802997 18 6 0 2.668659 -0.933045 1.066939 19 6 0 -5.270122 -0.967447 0.153953 20 6 0 -4.752574 -0.434089 -2.157537 21 6 0 -3.305261 2.438810 1.412666 22 6 0 2.415552 -1.174310 2.389866 23 6 0 -5.652255 -0.795303 -1.167882 24 6 0 3.973399 -0.574189 0.479868 25 6 0 -2.992471 3.607963 -0.292947 26 6 0 5.157648 -0.666640 1.223330 27 6 0 4.033529 -0.131424 -0.847787 28 6 0 6.374793 -0.316681 0.660806 29 6 0 5.246264 0.219540 -1.421625 30 6 0 6.420275 0.128615 -0.665921 31 6 0 7.680876 0.490549 -1.255552 32 1 0 -1.519937 -1.970049 1.056755 33 1 0 -0.342311 1.143736 1.130177 34 1 0 -1.717425 0.407335 1.992964 35 1 0 -0.124239 -2.073173 -1.666323 36 1 0 -1.773017 -2.650707 -1.338325 37 1 0 -0.383644 -3.455783 -0.584246 38 1 0 -1.025751 1.241056 -1.342326 39 1 0 -2.695433 0.037654 -2.559351 40 1 0 -5.980281 -1.247176 0.921814 41 1 0 -5.094459 -0.311533 -3.178036 42 1 0 -3.673183 1.985834 2.322832 43 1 0 3.094753 -1.143872 3.228896 44 1 0 -3.114158 4.364733 -1.054498 45 1 0 5.135028 -1.025789 2.246405 46 1 0 3.116513 -0.064193 -1.421066 47 1 0 7.289142 -0.391409 1.238440 48 1 0 5.289847 0.564382 -2.448602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531802 4.239663 6.295432 0.000000 5 N 4.975172 3.363727 6.045656 2.987599 0.000000 6 N 2.561260 5.340940 8.682137 3.078210 4.876041 7 N 5.885874 4.488174 6.301950 2.864408 1.349036 8 N 7.044480 4.504912 5.881174 4.817662 2.186460 9 N 9.345424 12.847095 15.736801 9.505202 11.251585 10 C 3.802650 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115370 6.351139 2.387083 3.818174 12 C 3.569612 2.875828 6.369682 2.406257 1.450836 13 C 4.989718 2.363710 4.129305 2.416636 2.826882 14 C 3.953381 4.140465 6.364306 2.815250 5.007903 15 C 1.744671 4.161978 7.820407 2.981611 4.308588 16 C 5.224513 1.351514 3.585325 3.725909 3.281899 17 C 6.219246 3.611988 3.610803 2.754417 3.634099 18 C 2.535090 6.260171 9.942394 4.323921 5.695565 19 C 6.535731 2.337101 2.342641 4.862627 4.317274 20 C 7.373148 4.107494 2.352134 4.144111 4.593588 21 C 5.819572 3.386860 5.775930 4.225314 1.341499 22 C 1.715362 6.011075 10.129104 5.047491 5.832005 23 C 7.479773 3.588312 1.340308 4.991883 4.852656 24 C 3.981171 7.641364 11.096621 5.128662 6.699717 25 C 7.008939 4.998159 6.173896 4.080071 2.086701 26 C 4.698798 8.731880 12.401521 6.498339 7.842365 27 C 4.972762 8.057023 11.024738 4.851515 6.790806 28 C 6.074041 10.006857 13.503219 7.428253 8.886856 29 C 6.290232 9.421859 12.245226 6.033821 7.971030 30 C 6.756129 10.315383 13.431258 7.227601 8.942952 31 C 8.189865 11.714280 14.696399 8.466614 10.204712 32 H 2.789598 2.388893 6.068039 3.304289 4.042032 33 H 3.266865 3.868572 7.410848 2.536359 2.078907 34 H 3.216428 2.282515 6.429527 3.350099 2.061162 35 H 4.400105 4.970324 6.903387 2.508307 5.191469 36 H 4.818936 3.955221 5.429823 3.119896 5.134189 37 H 3.892192 4.677704 7.063565 3.836411 5.915739 38 H 5.159647 4.537292 6.320800 0.973346 2.547339 39 H 6.418621 4.489401 4.494742 2.348036 3.910098 40 H 6.953088 2.580264 2.608275 5.832339 4.986288 41 H 8.325531 5.190410 2.590189 4.773602 5.424357 42 H 5.676761 2.968626 5.834084 4.872658 2.128624 43 H 2.451553 6.817865 11.089241 6.079581 6.629727 44 H 7.964953 5.997299 6.592026 4.683331 3.127457 45 H 4.424565 8.705428 12.639157 6.988526 8.072406 46 H 4.904318 7.432800 10.098190 3.922709 6.118443 47 H 6.775133 10.868887 14.499789 8.468409 9.800091 48 H 7.116332 9.899389 12.364265 6.201368 8.286198 6 7 8 9 10 6 N 0.000000 7 N 5.224824 0.000000 8 N 7.049324 2.253827 0.000000 9 N 7.614702 10.958464 13.049624 0.000000 10 C 3.212569 2.969935 4.411960 10.373983 0.000000 11 C 2.488154 4.469118 5.834391 10.046550 1.555593 12 C 3.590222 2.427639 3.601582 10.458255 1.547724 13 C 4.647537 3.294176 4.151074 11.797246 1.531818 14 C 2.992283 5.402927 6.896081 10.062405 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514494 4.082362 4.242828 12.910884 2.561648 17 C 5.450078 3.619740 4.526184 12.159808 2.551252 18 C 1.380626 6.098154 7.852316 6.862654 4.404753 19 C 6.839941 4.972632 4.702325 14.200877 3.854669 20 C 6.787329 4.588559 4.960706 13.510224 3.842387 21 C 6.100816 2.198877 1.322750 12.516188 3.526182 22 C 2.315741 6.492977 7.947637 7.761999 4.759991 23 C 7.360904 5.158276 5.022427 14.445677 4.320819 24 C 2.460518 6.874336 8.790678 5.387768 5.526451 25 C 6.532131 1.322009 1.355502 12.110872 4.072690 26 C 3.739742 8.072490 9.901605 4.831520 6.815090 27 C 2.841776 6.697736 8.795158 4.832428 5.588214 28 C 4.877893 8.964658 10.882456 3.509046 7.920819 29 C 4.226068 7.744911 9.882910 3.508934 6.889190 30 C 5.070861 8.817258 10.873039 2.595999 7.951749 31 C 6.474840 9.976687 12.058214 1.158023 9.281887 32 H 3.328664 4.933888 5.913585 10.941130 2.140853 33 H 3.033955 2.720943 4.204934 9.487125 2.159551 34 H 3.995575 3.302476 3.914498 11.065448 2.200596 35 H 2.751192 5.336749 7.093576 9.271103 2.809733 36 H 4.032196 5.491672 6.787329 11.024440 2.768889 37 H 3.215342 6.409061 7.848835 10.085298 3.494321 38 H 3.797861 2.055207 4.152953 9.740342 1.936726 39 H 5.212501 3.577057 4.908176 11.445805 2.724766 40 H 7.582954 5.776264 5.184057 15.051449 4.715226 41 H 7.523456 5.203276 5.605543 13.909307 4.717900 42 H 6.400243 3.226300 2.155050 13.071937 3.916524 43 H 3.358605 7.323500 8.675105 7.725184 5.770455 44 H 7.265479 2.101903 2.150913 12.360140 4.910855 45 H 4.092396 8.463843 10.135021 5.635983 7.100208 46 H 2.469264 5.932218 8.091660 5.651793 4.804750 47 H 5.842723 9.921757 11.777393 3.488639 8.902054 48 H 4.861378 7.893073 10.094041 3.487858 7.223539 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842071 4.493778 17 C 3.548182 3.661084 1.395485 3.583111 4.888552 18 C 3.670899 4.423698 5.880132 4.269739 2.216338 19 C 4.441379 4.372716 2.449588 4.855464 5.829071 20 C 4.722695 4.816540 2.436769 4.643051 6.144651 21 C 4.797886 2.528004 3.431152 6.003092 5.393370 22 C 3.914127 4.505154 6.161811 4.777071 2.434757 23 C 5.056731 5.074417 2.789001 5.162715 6.512454 24 C 4.939840 5.570897 7.019273 5.312003 3.585225 25 C 5.598232 3.473735 4.010462 6.515855 6.179951 26 C 6.159174 6.716601 8.316776 6.568964 4.720259 27 C 5.224668 5.822232 7.024053 5.364047 4.127368 28 C 7.354167 7.855858 9.421996 7.643058 5.971359 29 C 6.588018 7.103830 8.298222 6.630999 5.513019 30 C 7.537123 8.023634 9.412988 7.668820 6.301246 31 C 8.921036 9.361520 10.721546 8.980805 7.721404 32 H 1.095026 2.807070 2.642968 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189104 2.641990 34 H 2.721569 1.089888 2.897710 4.203726 3.032332 35 H 2.160379 4.171546 3.510872 1.090479 2.737330 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750081 39 H 3.734349 3.917317 2.133453 3.576357 4.908110 40 H 5.159647 5.044413 3.426063 5.647462 6.479545 41 H 5.603600 5.735986 3.423553 5.339169 6.998870 42 H 4.941875 2.860904 3.751952 6.230072 5.527927 43 H 4.948928 5.362882 7.158448 5.825839 3.494337 44 H 6.457744 4.456822 4.797716 7.243016 7.037706 45 H 6.334181 6.887189 8.583439 6.863110 4.839226 46 H 4.579992 5.212774 6.172631 4.622247 3.727305 47 H 8.291489 8.764148 10.409937 8.611906 6.866475 48 H 7.059685 7.540750 8.549410 6.971558 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767489 0.000000 19 C 1.383884 2.789543 7.991181 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401585 4.185878 6.868526 4.128877 4.805686 22 C 6.651426 7.246889 1.368359 8.006977 8.521082 23 C 2.362403 2.386089 8.616903 1.386689 1.385395 24 C 7.910269 7.745736 1.475051 9.257621 9.116915 25 C 4.533774 4.154343 7.383660 5.130476 4.786736 26 C 9.125240 9.106565 2.508086 10.486774 10.473626 27 C 8.098386 7.515914 2.484279 9.394698 8.888345 28 C 10.321113 10.100868 3.778926 11.674093 11.479336 29 C 9.421824 8.687402 3.763702 10.699802 10.047167 30 C 10.453329 9.913218 4.266680 11.770257 11.286015 31 C 11.807312 11.138917 5.704639 13.108807 12.500369 32 H 2.765818 3.845695 4.315068 3.985492 4.810488 33 H 4.123062 4.471047 3.658273 5.449168 5.722676 34 H 2.942118 4.210393 4.678875 4.230088 5.210258 35 H 4.552809 3.775090 4.070736 5.569214 4.934508 36 H 3.383033 2.957976 5.335179 4.158125 3.802929 37 H 4.575415 4.589124 4.290358 5.533030 5.540166 38 H 3.962985 2.852510 4.917310 5.013085 4.166520 39 H 3.354955 1.083641 6.547191 3.873148 2.148448 40 H 2.153605 3.872172 8.655859 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334840 4.694008 7.093382 3.997014 5.205269 43 H 7.566883 8.281935 2.213608 8.913896 9.544527 44 H 5.408044 4.673711 8.124526 5.877132 5.189393 45 H 9.248788 9.498290 2.735456 10.613619 10.840180 46 H 7.329489 6.550648 2.673134 8.580920 7.912126 47 H 11.257257 11.134352 4.655281 12.619154 12.511491 48 H 9.760960 8.771229 4.633783 10.983294 10.096133 21 22 23 24 25 21 C 0.000000 22 C 6.836466 0.000000 23 C 4.756795 8.825572 0.000000 24 C 7.932665 2.536754 9.768172 0.000000 25 C 2.091380 7.701580 5.218114 8.161555 0.000000 26 C 9.016679 3.022850 11.071967 1.401331 9.327152 27 C 8.097753 3.766678 9.713785 1.400830 7.978443 28 C 10.092645 4.404630 12.174690 2.421930 10.200888 29 C 9.278305 4.948051 10.948608 2.421955 8.979537 30 C 10.209975 5.203197 12.118234 2.791769 10.042150 31 C 11.472154 6.616983 13.395279 4.229745 11.160879 32 H 4.769915 4.230657 4.837881 5.697189 5.924885 33 H 3.245934 3.816538 6.102168 4.690365 3.888579 34 H 2.642889 4.443043 5.188466 5.969784 4.134628 35 H 6.321160 4.869411 5.695643 4.862482 6.510624 36 H 5.984890 5.798557 4.303495 6.374876 6.461488 37 H 6.875299 4.678243 5.931025 5.331017 7.535738 38 H 3.771043 5.621905 5.057838 5.622011 3.251374 39 H 4.681278 7.217047 3.372359 7.354218 4.239330 40 H 4.580738 8.523526 2.163012 9.986189 5.828810 41 H 5.642708 9.388620 2.141469 9.781375 5.301371 42 H 1.081183 6.860298 4.882268 8.271665 3.152296 43 H 7.556089 1.079913 9.796086 2.941719 8.487497 44 H 3.135697 8.551160 5.751588 8.773864 1.080495 45 H 9.161717 2.727305 11.317065 2.161939 9.694133 46 H 7.452130 4.030745 8.802836 2.146602 7.216444 47 H 10.967309 5.068589 13.169407 3.406316 11.137849 48 H 9.607224 5.890280 11.100387 3.406658 9.083338 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805642 6.152139 8.075714 7.531145 8.391602 33 H 5.791001 4.968537 6.890038 6.212730 7.070291 34 H 7.000884 6.436894 8.233033 7.758070 8.565601 35 H 6.182780 4.661269 7.123077 5.844546 6.977059 36 H 7.650667 6.348495 8.708100 7.583901 8.677949 37 H 6.461622 5.534639 7.555169 6.775327 7.690767 38 H 6.961058 5.265415 7.823500 6.355153 7.558992 39 H 8.745032 6.945284 9.631405 8.024840 9.310719 40 H 11.157123 10.229994 12.392812 11.561932 12.577261 41 H 11.162608 9.422456 12.094647 10.502265 11.793794 42 H 9.285908 8.598199 10.441538 9.833478 10.689238 43 H 2.916432 4.304149 4.247115 5.302380 5.277113 44 H 9.946154 8.446751 10.719053 9.338847 10.440359 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800830 0.000000 33 H 8.395826 3.329842 0.000000 34 H 9.944237 2.562702 1.782589 0.000000 35 H 8.225645 3.061660 4.268076 4.699100 0.000000 36 H 9.962451 2.502749 4.747444 4.522410 1.777525 37 H 9.003370 2.488264 4.908822 4.831632 1.774765 38 H 8.739345 4.038688 2.567068 3.506802 3.449900 39 H 10.467702 4.299870 4.513670 4.670839 3.444434 40 H 13.942303 4.520555 6.127526 4.696457 6.455536 41 H 12.944052 5.784578 6.577341 6.217746 5.485594 42 H 11.998140 4.678507 3.636792 2.534849 6.707004 43 H 6.619224 5.166830 4.631542 5.204885 5.932005 44 H 11.470941 6.865012 4.778155 5.186414 7.124646 45 H 4.587410 6.826086 5.996170 7.005297 6.638249 46 H 4.600929 5.591829 4.464459 5.936740 3.820815 47 H 2.674192 8.951256 7.785080 9.073342 8.137825 48 H 2.673170 8.067468 6.698099 8.297833 6.072972 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962858 4.800759 0.000000 39 H 3.093387 4.631362 2.391058 0.000000 40 H 4.977871 6.202299 5.988739 4.955757 0.000000 41 H 4.459625 6.229433 4.725965 2.502005 4.297544 42 H 6.205821 6.991664 4.582246 5.346692 4.211640 43 H 6.842897 5.655460 6.600190 8.272004 9.364269 44 H 7.148120 8.296826 3.768507 4.600383 6.604089 45 H 7.950581 6.661321 7.481496 9.248909 11.196144 46 H 5.532124 4.945123 4.343757 5.923240 9.467850 47 H 9.688491 8.460745 8.857920 10.691073 13.300758 48 H 7.839232 7.199031 6.447365 8.003399 11.901985 41 42 43 44 45 41 H 0.000000 42 H 6.128415 0.000000 43 H 10.430952 7.511389 0.000000 44 H 5.504404 4.168696 9.340384 0.000000 45 H 11.600739 9.309151 2.267588 10.392438 0.000000 46 H 8.400487 8.019934 4.773711 7.653170 4.295278 47 H 13.147821 11.269416 4.703298 11.666494 2.461430 48 H 10.446680 10.252952 6.322227 9.328103 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617515 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549731230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1666. 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 3.77D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2797 2559. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 -0.000003106 -0.000001974 2 9 0.000000447 -0.000002404 -0.000000257 3 9 -0.000000308 0.000001272 0.000000496 4 8 -0.000000295 0.000001446 0.000000678 5 7 0.000000037 -0.000001096 0.000003136 6 7 0.000000073 -0.000000194 -0.000001635 7 7 -0.000000271 0.000000177 0.000004042 8 7 -0.000000178 -0.000001327 0.000005217 9 7 -0.000000499 0.000002754 -0.000000947 10 6 -0.000000145 0.000000017 0.000000226 11 6 0.000000156 -0.000000438 -0.000001610 12 6 0.000000143 -0.000001376 0.000001479 13 6 -0.000000150 0.000000316 0.000000326 14 6 -0.000000027 0.000001035 -0.000002752 15 6 0.000000329 -0.000001129 -0.000001606 16 6 0.000000227 -0.000000844 0.000000028 17 6 -0.000000283 0.000001893 0.000000737 18 6 0.000000278 -0.000001170 -0.000001540 19 6 0.000000200 -0.000000599 0.000000238 20 6 -0.000000454 0.000002266 0.000000616 21 6 0.000000234 -0.000002070 0.000003819 22 6 0.000000580 -0.000002778 -0.000001841 23 6 -0.000000263 0.000000969 0.000000475 24 6 0.000000207 -0.000000306 -0.000001510 25 6 -0.000000329 0.000000184 0.000005147 26 6 0.000000418 -0.000001152 -0.000001870 27 6 -0.000000176 0.000001372 -0.000001092 28 6 0.000000170 -0.000000352 -0.000001843 29 6 -0.000000276 0.000002142 -0.000000813 30 6 -0.000000181 0.000001283 -0.000001223 31 6 -0.000000343 0.000002072 -0.000001051 32 1 0.000000396 -0.000001415 -0.000001946 33 1 0.000000181 -0.000001442 0.000001569 34 1 0.000000460 -0.000002566 0.000000990 35 1 -0.000000233 0.000002005 -0.000002401 36 1 -0.000000105 0.000001480 -0.000002720 37 1 0.000000126 0.000000660 -0.000004027 38 1 -0.000000409 0.000001515 0.000001847 39 1 -0.000000618 0.000002898 0.000000757 40 1 0.000000280 -0.000001595 -0.000000042 41 1 -0.000000728 0.000003474 0.000000883 42 1 0.000000393 -0.000003132 0.000003374 43 1 0.000000814 -0.000003733 -0.000002028 44 1 -0.000000584 0.000001042 0.000006157 45 1 0.000000588 -0.000002399 -0.000002346 46 1 -0.000000358 0.000001971 -0.000000683 47 1 0.000000302 -0.000001012 -0.000002068 48 1 -0.000000632 0.000003391 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000045 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 5.68D-11 DEPred=-2.50D-12 R=-2.28D+01 Trust test=-2.28D+01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.04596162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93965 -0.00000 0.00000 0.00000 0.00000 2.93965 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 -0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A22 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A26 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A35 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07703 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12655 0.00000 0.00000 -0.00001 -0.00001 3.12654 D5 -2.89925 -0.00000 0.00000 -0.00001 -0.00001 -2.89926 D6 -0.82039 0.00000 0.00000 -0.00001 -0.00001 -0.82040 D7 1.30180 0.00000 0.00000 -0.00001 -0.00001 1.30179 D8 3.02893 -0.00000 0.00000 -0.00000 -0.00000 3.02893 D9 0.01409 -0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02003 -0.00000 0.00000 0.00000 0.00000 -1.02002 D11 1.05718 -0.00000 0.00000 0.00000 0.00000 1.05718 D12 3.12665 0.00000 0.00000 0.00000 0.00000 3.12665 D13 1.96619 -0.00000 0.00000 -0.00000 -0.00000 1.96619 D14 -2.23979 -0.00000 0.00000 -0.00000 -0.00000 -2.23979 D15 -0.17032 -0.00000 0.00000 -0.00000 -0.00000 -0.17032 D16 -0.01991 0.00000 0.00000 0.00000 0.00000 -0.01991 D17 3.12876 -0.00000 0.00000 -0.00000 -0.00000 3.12876 D18 -3.01902 0.00000 0.00000 0.00001 0.00001 -3.01902 D19 0.12965 0.00000 0.00000 0.00000 0.00000 0.12965 D20 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13485 -0.00000 0.00000 0.00001 0.00001 -3.13484 D24 -0.00410 -0.00000 0.00000 -0.00001 -0.00001 -0.00411 D25 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D26 0.01606 -0.00000 0.00000 -0.00001 -0.00001 0.01605 D27 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00732 0.00000 0.00000 0.00001 0.00001 -0.00731 D29 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D30 -0.92775 0.00000 0.00000 -0.00000 -0.00000 -0.92776 D31 1.22533 -0.00000 0.00000 -0.00000 -0.00000 1.22533 D32 -3.00830 0.00000 0.00000 -0.00000 -0.00000 -3.00830 D33 -2.99383 -0.00000 0.00000 -0.00000 -0.00000 -2.99383 D34 -0.84074 -0.00000 0.00000 -0.00000 -0.00000 -0.84074 D35 1.20881 -0.00000 0.00000 -0.00000 -0.00000 1.20881 D36 1.16618 -0.00000 0.00000 -0.00000 -0.00000 1.16618 D37 -2.96392 -0.00000 0.00000 -0.00001 -0.00001 -2.96392 D38 -0.91436 0.00000 0.00000 -0.00001 -0.00001 -0.91437 D39 1.29074 0.00000 0.00000 0.00001 0.00001 1.29074 D40 -0.78969 0.00000 0.00000 0.00001 0.00001 -0.78969 D41 -2.90089 -0.00000 0.00000 0.00001 0.00001 -2.90089 D42 -2.94473 0.00000 0.00000 0.00001 0.00001 -2.94472 D43 1.25803 0.00000 0.00000 0.00001 0.00001 1.25803 D44 -0.85317 -0.00000 0.00000 0.00001 0.00001 -0.85316 D45 -0.83201 0.00000 0.00000 0.00001 0.00001 -0.83201 D46 -2.91244 0.00000 0.00000 0.00001 0.00001 -2.91243 D47 1.25954 -0.00000 0.00000 0.00001 0.00001 1.25955 D48 -3.04227 0.00000 0.00000 0.00001 0.00001 -3.04226 D49 0.10069 0.00000 0.00000 0.00001 0.00001 0.10070 D50 1.18266 0.00000 0.00000 0.00001 0.00001 1.18267 D51 -1.95756 0.00000 0.00000 0.00001 0.00001 -1.95755 D52 -0.93614 0.00000 0.00000 0.00001 0.00001 -0.93613 D53 2.20682 0.00000 0.00000 0.00001 0.00001 2.20683 D54 1.10635 0.00000 0.00000 -0.00000 -0.00000 1.10635 D55 -0.99474 0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 -0.00000 0.00000 -0.00000 -0.00000 3.11955 D59 1.02711 -0.00000 0.00000 -0.00000 -0.00000 1.02710 D60 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05354 0.00000 0.00000 -0.00000 -0.00000 1.05354 D62 -1.03890 0.00000 0.00000 -0.00000 -0.00000 -1.03891 D63 1.86194 0.00000 0.00000 -0.00000 -0.00000 1.86194 D64 -1.28270 0.00000 0.00000 -0.00000 -0.00000 -1.28271 D65 -2.25688 0.00000 0.00000 -0.00000 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-0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00522 D86 -3.12656 0.00000 0.00000 0.00001 0.00001 -3.12655 D87 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95673 0.00000 0.00000 0.00007 0.00007 -2.95666 D90 0.18494 0.00000 0.00000 0.00007 0.00007 0.18501 D91 0.19310 0.00000 0.00000 0.00008 0.00008 0.19318 D92 -2.94842 0.00000 0.00000 0.00008 0.00008 -2.94833 D93 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 0.00001 0.00001 0.02124 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00001 0.00001 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 0.00000 0.00000 -0.00001 -0.00001 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.476433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757143 -1.551619 2.612952 2 9 0 -3.555115 -0.922792 1.741022 3 9 0 -6.939243 -0.986352 -1.489718 4 8 0 -0.783656 0.305900 -1.222770 5 7 0 -2.202676 2.004554 0.783897 6 7 0 1.568936 -1.037425 0.238789 7 7 0 -1.993827 2.742333 -0.326041 8 7 0 -3.828373 3.466521 0.764704 9 7 0 8.696019 0.782042 -1.730456 10 6 0 -1.506523 -0.179903 -0.117315 11 6 0 -0.867710 -1.538430 0.290356 12 6 0 -1.386802 0.833849 1.046052 13 6 0 -2.976336 -0.397637 -0.489751 14 6 0 -0.783183 -2.491323 -0.904658 15 6 0 0.498406 -1.350259 0.899363 16 6 0 -3.934563 -0.763535 0.453681 17 6 0 -3.420659 -0.238479 -1.803001 18 6 0 2.668661 -0.933045 1.066943 19 6 0 -5.270123 -0.967433 0.153951 20 6 0 -4.752562 -0.434111 -2.157544 21 6 0 -3.305264 2.438813 1.412656 22 6 0 2.415555 -1.174293 2.389872 23 6 0 -5.652250 -0.795307 -1.167888 24 6 0 3.973399 -0.574191 0.479868 25 6 0 -2.992482 3.607954 -0.292967 26 6 0 5.157659 -0.666717 1.223304 27 6 0 4.033517 -0.131350 -0.847762 28 6 0 6.374803 -0.316755 0.660779 29 6 0 5.246251 0.219618 -1.421600 30 6 0 6.420273 0.128620 -0.665922 31 6 0 7.680872 0.490557 -1.255554 32 1 0 -1.519937 -1.970040 1.056774 33 1 0 -0.342310 1.143746 1.130170 34 1 0 -1.717419 0.407348 1.992965 35 1 0 -0.124246 -2.073188 -1.666307 36 1 0 -1.773021 -2.650721 -1.338298 37 1 0 -0.383645 -3.455789 -0.584218 38 1 0 -1.025751 1.241045 -1.342334 39 1 0 -2.695417 0.037620 -2.559356 40 1 0 -5.980287 -1.247148 0.921813 41 1 0 -5.094442 -0.311569 -3.178047 42 1 0 -3.673181 1.985842 2.322826 43 1 0 3.094757 -1.143839 3.228901 44 1 0 -3.114175 4.364716 -1.054525 45 1 0 5.135048 -1.025932 2.246356 46 1 0 3.116492 -0.064061 -1.421020 47 1 0 7.289161 -0.391542 1.238391 48 1 0 5.289824 0.564521 -2.448558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444239 0.000000 3 F 8.739897 4.679107 0.000000 4 O 4.531799 4.239662 6.295430 0.000000 5 N 4.975172 3.363708 6.045653 2.987600 0.000000 6 N 2.561260 5.340950 8.682134 3.078207 4.876047 7 N 5.885876 4.488152 6.301935 2.864409 1.349036 8 N 7.044481 4.504879 5.881157 4.817664 2.186460 9 N 9.345422 12.847097 15.736791 9.505193 11.251580 10 C 3.802650 2.863919 5.661122 1.407328 2.463466 11 C 2.834568 3.115379 6.351139 2.387083 3.818173 12 C 3.569613 2.875822 6.369684 2.406256 1.450836 13 C 4.989720 2.363710 4.129305 2.416635 2.826880 14 C 3.953382 4.140474 6.364300 2.815253 5.007902 15 C 1.744671 4.161990 7.820407 2.981609 4.308590 16 C 5.224522 1.351514 3.585325 3.725908 3.281888 17 C 6.219245 3.611988 3.610803 2.754415 3.634105 18 C 2.535089 6.260182 9.942393 4.323916 5.695570 19 C 6.535740 2.337101 2.342642 4.862625 4.317264 20 C 7.373148 4.107494 2.352134 4.144109 4.593592 21 C 5.819572 3.386833 5.775928 4.225316 1.341499 22 C 1.715362 6.011087 10.129106 5.047485 5.832005 23 C 7.479778 3.588312 1.340308 4.991881 4.852653 24 C 3.981170 7.641372 11.096618 5.128656 6.699721 25 C 7.008941 4.998132 6.173879 4.080074 2.086701 26 C 4.698799 8.731898 12.401520 6.498345 7.842404 27 C 4.972759 8.057018 11.024727 4.851492 6.790766 28 C 6.074041 10.006872 13.503216 7.428256 8.886888 29 C 6.290229 9.421854 12.245214 6.033801 7.970993 30 C 6.756127 10.315387 13.431250 7.227593 8.942950 31 C 8.189862 11.714284 14.696390 8.466605 10.204708 32 H 2.789599 2.388907 6.068043 3.304290 4.042028 33 H 3.266869 3.868571 7.410848 2.536355 2.078908 34 H 3.216426 2.282515 6.429536 3.350098 2.061162 35 H 4.400107 4.970329 6.903375 2.508307 5.191469 36 H 4.818935 3.955226 5.429816 3.119903 5.134189 37 H 3.892192 4.677718 7.063563 3.836412 5.915738 38 H 5.159648 4.537285 6.320792 0.973346 2.547343 39 H 6.418615 4.489401 4.494741 2.348035 3.910110 40 H 6.953101 2.580265 2.608275 5.832338 4.986274 41 H 8.325530 5.190410 2.590189 4.773600 5.424365 42 H 5.676758 2.968600 5.834089 4.872660 2.128624 43 H 2.451554 6.817877 11.089244 6.079572 6.629722 44 H 7.964955 5.997270 6.592001 4.683334 3.127458 45 H 4.424566 8.705454 12.639159 6.988538 8.072473 46 H 4.904313 7.432784 10.098175 3.922668 6.118364 47 H 6.775134 10.868909 14.499788 8.468418 9.800143 48 H 7.116328 9.899376 12.364250 6.201339 8.286134 6 7 8 9 10 6 N 0.000000 7 N 5.224833 0.000000 8 N 7.049331 2.253827 0.000000 9 N 7.614703 10.958463 13.049623 0.000000 10 C 3.212569 2.969932 4.411956 10.373978 0.000000 11 C 2.488154 4.469117 5.834386 10.046551 1.555593 12 C 3.590227 2.427639 3.601581 10.458248 1.547724 13 C 4.647536 3.294166 4.151065 11.797239 1.531818 14 C 2.992281 5.402926 6.896075 10.062411 2.546721 15 C 1.296247 4.945922 6.476150 8.869245 2.534385 16 C 5.514498 4.082344 4.242804 12.910881 2.561648 17 C 5.450071 3.619738 4.526187 12.159795 2.551251 18 C 1.380626 6.098163 7.852323 6.862653 4.404753 19 C 6.839943 4.972612 4.702298 14.200872 3.854669 20 C 6.787322 4.588553 4.960705 13.510210 3.842386 21 C 6.100821 2.198876 1.322750 12.516183 3.526182 22 C 2.315741 6.492980 7.947639 7.761996 4.759989 23 C 7.360902 5.158261 5.022411 14.445668 4.320819 24 C 2.460519 6.874344 8.790685 5.387767 5.526449 25 C 6.532139 1.322009 1.355502 12.110872 4.072688 26 C 3.739737 8.072536 9.901654 4.831520 6.815099 27 C 2.841783 6.697695 8.795115 4.832427 5.588198 28 C 4.877889 8.964697 10.882499 3.509045 7.920825 29 C 4.226073 7.744873 9.882869 3.508933 6.889175 30 C 5.070861 8.817261 10.873041 2.595999 7.951745 31 C 6.474840 9.976687 12.058215 1.158023 9.281882 32 H 3.328664 4.933883 5.913576 10.941132 2.140853 33 H 3.033962 2.720944 4.204936 9.487117 2.159551 34 H 3.995577 3.302476 3.914498 11.065440 2.200597 35 H 2.751192 5.336749 7.093571 9.271112 2.809732 36 H 4.032196 5.491670 6.787322 11.024448 2.768891 37 H 3.215337 6.409060 7.848829 10.085304 3.494321 38 H 3.797864 2.055209 4.152956 9.740336 1.936726 39 H 5.212489 3.577065 4.908189 11.445788 2.724766 40 H 7.582959 5.776241 5.184022 15.051448 4.715226 41 H 7.523445 5.203275 5.605549 13.909289 4.717900 42 H 6.400246 3.226300 2.155050 13.071930 3.916523 43 H 3.358605 7.323498 8.675104 7.725178 5.770452 44 H 7.265488 2.101903 2.150914 12.360142 4.910853 45 H 4.092385 8.463917 10.135105 5.635984 7.100223 46 H 2.469278 5.932131 8.091573 5.651793 4.804720 47 H 5.842717 9.921818 11.777461 3.488639 8.902066 48 H 4.861386 7.893004 10.093968 3.487857 7.223517 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530754 3.902101 3.060325 0.000000 15 C 1.507505 2.888920 3.861471 2.489777 0.000000 16 C 3.167447 3.064902 1.393609 3.842074 4.493784 17 C 3.548177 3.661088 1.395485 3.583100 4.888547 18 C 3.670899 4.423701 5.880131 4.269738 2.216338 19 C 4.441383 4.372716 2.449588 4.855464 5.829076 20 C 4.722691 4.816544 2.436769 4.643040 6.144647 21 C 4.797883 2.528004 3.431151 6.003089 5.393370 22 C 3.914128 4.505153 6.161811 4.777072 2.434757 23 C 5.056731 5.074419 2.789001 5.162710 6.512455 24 C 4.939840 5.570898 7.019270 5.312003 3.585224 25 C 5.598230 3.473736 4.010454 6.515853 6.179954 26 C 6.159168 6.716628 8.316780 6.568943 4.720255 27 C 5.224674 5.822199 7.024039 5.364076 4.127371 28 C 7.354163 7.855880 9.421999 7.643043 5.971356 29 C 6.588023 7.103800 8.298209 6.631025 5.513022 30 C 7.537123 8.023629 9.412982 7.668824 6.301246 31 C 8.921036 9.361515 10.721540 8.980811 7.721404 32 H 1.095026 2.807068 2.642970 2.159110 2.117219 33 H 2.859265 1.092738 3.455155 4.189107 2.641995 34 H 2.721568 1.089888 2.897715 4.203726 3.032331 35 H 2.160379 4.171547 3.510865 1.090479 2.737332 36 H 2.170091 4.239872 2.691539 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722551 38 H 3.227403 2.449603 2.686439 3.765763 3.750082 39 H 3.734341 3.917323 2.133454 3.576341 4.908101 40 H 5.159653 5.044411 3.426063 5.647465 6.479553 41 H 5.603594 5.735991 3.423553 5.339155 6.998864 42 H 4.941871 2.860904 3.751954 6.230068 5.527925 43 H 4.948929 5.362877 7.158447 5.825842 3.494337 44 H 6.457743 4.456822 4.797705 7.243014 7.037710 45 H 6.334169 6.887238 8.583448 6.863069 4.839217 46 H 4.580004 5.212710 6.172607 4.622303 3.727312 47 H 8.291482 8.764183 10.409944 8.611879 6.866471 48 H 7.059695 7.540702 8.549390 6.971601 6.150825 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633806 6.767481 0.000000 19 C 1.383884 2.789543 7.991184 0.000000 20 C 2.756110 1.392099 8.106837 2.428026 0.000000 21 C 3.401571 4.185888 6.868531 4.128864 4.805694 22 C 6.651432 7.246884 1.368359 8.006983 8.521078 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910272 7.745727 1.475051 9.257622 9.116906 25 C 4.533753 4.154345 7.383668 5.130453 4.786734 26 C 9.125250 9.106561 2.508086 10.486782 10.473621 27 C 8.098377 7.515896 2.484279 9.394689 8.888329 28 C 10.321120 10.100862 3.778925 11.674098 11.479329 29 C 9.421815 8.687384 3.763701 10.699793 10.047151 30 C 10.453328 9.913206 4.266679 11.770254 11.286003 31 C 11.807309 11.138904 5.704638 13.108803 12.500356 32 H 2.765825 3.845693 4.315068 3.985499 4.810487 33 H 4.123062 4.471048 3.658278 5.449167 5.722677 34 H 2.942123 4.210401 4.678874 4.230094 5.210267 35 H 4.552807 3.775073 4.070738 5.569209 4.934491 36 H 3.383034 2.957966 5.335179 4.158123 3.802918 37 H 4.575422 4.589114 4.290354 5.533035 5.540157 38 H 3.962978 2.852506 4.917312 5.013076 4.166514 39 H 3.354955 1.083641 6.547180 3.873148 2.148448 40 H 2.153606 3.872172 8.655866 1.082675 3.413324 41 H 3.839146 2.167405 8.869720 3.400475 1.083201 42 H 3.334831 4.694020 7.093384 3.997008 5.205282 43 H 7.566889 8.281929 2.213607 8.913902 9.544524 44 H 5.408020 4.673710 8.124536 5.877103 5.189384 45 H 9.248804 9.498289 2.735454 10.613631 10.840177 46 H 7.329470 6.550623 2.673134 8.580904 7.912106 47 H 11.257269 11.134349 4.655281 12.619163 12.511486 48 H 9.760945 8.771207 4.633783 10.983279 10.096113 21 22 23 24 25 21 C 0.000000 22 C 6.836465 0.000000 23 C 4.756793 8.825574 0.000000 24 C 7.932668 2.536753 9.768168 0.000000 25 C 2.091380 7.701583 5.218099 8.161563 0.000000 26 C 9.016720 3.022855 11.071968 1.401331 9.327202 27 C 8.097712 3.766671 9.713774 1.400830 7.978399 28 C 10.092679 4.404632 12.174688 2.421930 10.200932 29 C 9.278267 4.948045 10.948596 2.421955 8.979496 30 C 10.209973 5.203194 12.118226 2.791768 10.042152 31 C 11.472150 6.616980 13.395270 4.229744 11.160879 32 H 4.769909 4.230658 4.837884 5.697189 5.924880 33 H 3.245935 3.816540 6.102168 4.690367 3.888580 34 H 2.642889 4.443039 5.188474 5.969782 4.134628 35 H 6.321158 4.869414 5.695632 4.862485 6.510623 36 H 5.984887 5.798557 4.303488 6.374877 6.461487 37 H 6.875296 4.678243 5.931023 5.331015 7.535736 38 H 3.771046 5.621904 5.057830 5.622011 3.251378 39 H 4.681294 7.217038 3.372359 7.354204 4.239345 40 H 4.580719 8.523536 2.163012 9.986193 5.828780 41 H 5.642722 9.388614 2.141469 9.781363 5.301375 42 H 1.081183 6.860296 4.882273 8.271666 3.152297 43 H 7.556085 1.079913 9.796089 2.941716 8.487495 44 H 3.135697 8.551164 5.751566 8.773875 1.080495 45 H 9.161789 2.727315 11.317069 2.161938 9.694215 46 H 7.452050 4.030736 8.802819 2.146602 7.216354 47 H 10.967366 5.068594 13.169408 3.406316 11.137917 48 H 9.607158 5.890272 11.100371 3.406658 9.083262 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805636 6.152146 8.075710 7.531151 8.391602 33 H 5.791037 4.968496 6.890065 6.212693 7.070287 34 H 7.000907 6.436863 8.233050 7.758041 8.565594 35 H 6.182761 4.661303 7.123063 5.844576 6.977066 36 H 7.650648 6.348523 8.708086 7.583928 8.677954 37 H 6.461587 5.534679 7.555142 6.775363 7.690771 38 H 6.961079 5.265384 7.823516 6.355124 7.558988 39 H 8.745022 6.945262 9.631394 8.024818 9.310703 40 H 11.157134 10.229989 12.392821 11.561926 12.577262 41 H 11.162598 9.422438 12.094635 10.502247 11.793778 42 H 9.285944 8.598159 10.441568 9.833440 10.689233 43 H 2.916441 4.304136 4.247119 5.302368 5.277107 44 H 9.946209 8.446707 10.719102 9.338806 10.440365 45 H 1.084519 3.404000 2.134006 3.875264 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875047 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395819 3.329843 0.000000 34 H 9.944229 2.562699 1.782589 0.000000 35 H 8.225653 3.061660 4.268079 4.699099 0.000000 36 H 9.962458 2.502748 4.747447 4.522410 1.777525 37 H 9.003376 2.488265 4.908824 4.831631 1.774765 38 H 8.739340 4.038688 2.567067 3.506804 3.449900 39 H 10.467686 4.299866 4.513671 4.670846 3.444411 40 H 13.942303 4.520565 6.127526 4.696463 6.455534 41 H 12.944035 5.784576 6.577342 6.217756 5.485573 42 H 11.998134 4.678499 3.636792 2.534849 6.707000 43 H 6.619217 5.166831 4.631538 5.204878 5.932009 44 H 11.470944 6.865006 4.778156 5.186414 7.124645 45 H 4.587411 6.826073 5.996234 7.005341 6.638211 46 H 4.600929 5.591841 4.464379 5.936684 3.820881 47 H 2.674191 8.951248 7.785124 9.073372 8.137801 48 H 2.673170 8.067478 6.698039 8.297789 6.073021 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962861 4.800759 0.000000 39 H 3.093375 4.631346 2.391058 0.000000 40 H 4.977871 6.202308 5.988730 4.955757 0.000000 41 H 4.459612 6.229420 4.725960 2.502005 4.297544 42 H 6.205816 6.991660 4.582249 5.346708 4.211626 43 H 6.842899 5.655463 6.600185 8.271994 9.364280 44 H 7.148117 8.296824 3.768510 4.600395 6.604054 45 H 7.950541 6.661256 7.481532 9.248902 11.196161 46 H 5.532178 4.945201 4.343693 5.923211 9.467837 47 H 9.688465 8.460701 8.857948 10.691065 13.300771 48 H 7.839276 7.199091 6.447318 8.003374 11.901973 41 42 43 44 45 41 H 0.000000 42 H 6.128432 0.000000 43 H 10.430946 7.511382 0.000000 44 H 5.504402 4.168697 9.340383 0.000000 45 H 11.600729 9.309217 2.267616 10.392525 0.000000 46 H 8.400466 8.019860 4.773695 7.653077 4.295278 47 H 13.147811 11.269467 4.703308 11.666570 2.461432 48 H 10.446658 10.252889 6.322211 9.328023 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7556171614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1622 869. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000467 -0.000002784 -0.000001977 2 9 0.000000566 -0.000002439 -0.000000152 3 9 -0.000000257 0.000001277 0.000000540 4 8 -0.000000206 0.000001392 0.000000592 5 7 -0.000000074 -0.000000954 0.000002949 6 7 0.000000202 0.000000119 -0.000001309 7 7 0.000000330 0.000000916 0.000004255 8 7 0.000000665 -0.000000360 0.000005959 9 7 -0.000000400 0.000002787 -0.000000963 10 6 0.000000157 -0.000000038 0.000000266 11 6 0.000000211 -0.000000405 -0.000001551 12 6 0.000000218 -0.000001470 0.000001437 13 6 -0.000000057 0.000000344 0.000000327 14 6 -0.000000041 0.000000977 -0.000002769 15 6 0.000000301 -0.000001398 -0.000001676 16 6 0.000000074 -0.000000945 0.000000208 17 6 -0.000000575 0.000001955 0.000000381 18 6 0.000000378 -0.000000810 -0.000001806 19 6 -0.000000059 -0.000000613 0.000000003 20 6 -0.000000548 0.000002233 0.000000776 21 6 -0.000000410 -0.000002539 0.000003563 22 6 0.000000842 -0.000003171 -0.000002051 23 6 -0.000000061 0.000000988 0.000000388 24 6 0.000000051 -0.000000306 -0.000001526 25 6 -0.000001094 -0.000001071 0.000004496 26 6 0.000000172 -0.000001082 -0.000001948 27 6 -0.000000227 0.000001197 -0.000000850 28 6 0.000000170 -0.000000360 -0.000001622 29 6 -0.000000434 0.000002099 -0.000000854 30 6 -0.000000123 0.000001326 -0.000001274 31 6 -0.000000328 0.000002047 -0.000001126 32 1 0.000000299 -0.000001429 -0.000001924 33 1 0.000000185 -0.000001453 0.000001587 34 1 0.000000409 -0.000002610 0.000001031 35 1 -0.000000229 0.000002012 -0.000002395 36 1 -0.000000121 0.000001470 -0.000002743 37 1 0.000000117 0.000000675 -0.000004028 38 1 -0.000000392 0.000001575 0.000001869 39 1 -0.000000606 0.000002905 0.000000827 40 1 0.000000339 -0.000001610 -0.000000009 41 1 -0.000000687 0.000003480 0.000000957 42 1 0.000000343 -0.000003135 0.000003428 43 1 0.000000887 -0.000003819 -0.000001981 44 1 -0.000000525 0.000001062 0.000006225 45 1 0.000000609 -0.000002365 -0.000002327 46 1 -0.000000271 0.000001946 -0.000000694 47 1 0.000000341 -0.000000980 -0.000002050 48 1 -0.000000607 0.000003365 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000754 RMS 0.000000103 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 2.05D-11 DEPred=-2.48D-11 R=-8.26D-01 Trust test=-8.26D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.22609323D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34887 0.65113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53506 0.00000 -0.00000 0.00000 0.00000 2.53506 R10 2.44955 0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93965 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 0.00000 -0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 0.00000 2.64813 R41 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 -0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56105 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 -0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94092 0.00000 -0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 0.00000 -0.00000 0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 0.00000 0.00000 1.87776 A24 1.89395 -0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 -0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 -0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A29 2.03543 -0.00000 -0.00000 0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 0.00000 0.00000 1.91868 A33 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A34 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 -0.00000 0.00000 1.89562 A36 1.98876 -0.00000 -0.00000 0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 -0.00000 -0.00000 2.00342 A46 2.07627 0.00000 -0.00000 -0.00000 -0.00000 2.07627 A47 2.20346 -0.00000 0.00000 0.00000 0.00000 2.20346 A48 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.955471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551629 2.612945 2 9 0 -3.555109 -0.922810 1.741019 3 9 0 -6.939247 -0.986349 -1.489712 4 8 0 -0.783658 0.305906 -1.222771 5 7 0 -2.202675 2.004553 0.783903 6 7 0 1.568935 -1.037419 0.238786 7 7 0 -1.993819 2.742340 -0.326028 8 7 0 -3.828371 3.466521 0.764712 9 7 0 8.696023 0.782034 -1.730454 10 6 0 -1.506524 -0.179902 -0.117317 11 6 0 -0.867710 -1.538429 0.290348 12 6 0 -1.386803 0.833846 1.046054 13 6 0 -2.976337 -0.397635 -0.489752 14 6 0 -0.783181 -2.491316 -0.904670 15 6 0 0.498406 -1.350259 0.899357 16 6 0 -3.934561 -0.763543 0.453681 17 6 0 -3.420665 -0.238466 -1.802998 18 6 0 2.668660 -0.933044 1.066941 19 6 0 -5.270122 -0.967441 0.153953 20 6 0 -4.752570 -0.434097 -2.157539 21 6 0 -3.305267 2.438807 1.412658 22 6 0 2.415554 -1.174306 2.389868 23 6 0 -5.652253 -0.795304 -1.167884 24 6 0 3.973399 -0.574190 0.479868 25 6 0 -2.992477 3.607958 -0.292956 26 6 0 5.157653 -0.666670 1.223320 27 6 0 4.033525 -0.131395 -0.847778 28 6 0 6.374798 -0.316711 0.660795 29 6 0 5.246259 0.219570 -1.421616 30 6 0 6.420275 0.128616 -0.665922 31 6 0 7.680875 0.490551 -1.255553 32 1 0 -1.519937 -1.970044 1.056763 33 1 0 -0.342311 1.143741 1.130175 34 1 0 -1.717423 0.407340 1.992965 35 1 0 -0.124242 -2.073178 -1.666316 36 1 0 -1.773019 -2.650711 -1.338314 37 1 0 -0.383644 -3.455784 -0.584234 38 1 0 -1.025750 1.241053 -1.342328 39 1 0 -2.695427 0.037642 -2.559353 40 1 0 -5.980282 -1.247164 0.921815 41 1 0 -5.094452 -0.311546 -3.178040 42 1 0 -3.673190 1.985830 2.322824 43 1 0 3.094756 -1.143864 3.228897 44 1 0 -3.114165 4.364726 -1.054509 45 1 0 5.135037 -1.025845 2.246386 46 1 0 3.116505 -0.064141 -1.421048 47 1 0 7.289150 -0.391462 1.238420 48 1 0 5.289839 0.564436 -2.448585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444230 0.000000 3 F 8.739893 4.679108 0.000000 4 O 4.531801 4.239662 6.295431 0.000000 5 N 4.975173 3.363719 6.045654 2.987600 0.000000 6 N 2.561260 5.340943 8.682136 3.078208 4.876043 7 N 5.885875 4.488167 6.301947 2.864410 1.349036 8 N 7.044482 4.504895 5.881159 4.817661 2.186460 9 N 9.345423 12.847096 15.736798 9.505198 11.251585 10 C 3.802650 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115373 6.351139 2.387083 3.818173 12 C 3.569613 2.875825 6.369682 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826881 14 C 3.953381 4.140468 6.364303 2.815252 5.007902 15 C 1.744671 4.161982 7.820407 2.981610 4.308589 16 C 5.224516 1.351514 3.585325 3.725909 3.281894 17 C 6.219246 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260175 9.942394 4.323920 5.695568 19 C 6.535734 2.337101 2.342642 4.862627 4.317269 20 C 7.373148 4.107494 2.352134 4.144111 4.593589 21 C 5.819574 3.386844 5.775920 4.225312 1.341499 22 C 1.715362 6.011080 10.129105 5.047489 5.832007 23 C 7.479775 3.588312 1.340308 4.991882 4.852655 24 C 3.981171 7.641367 11.096620 5.128660 6.699720 25 C 7.008940 4.998147 6.173886 4.080071 2.086701 26 C 4.698799 8.731887 12.401521 6.498342 7.842382 27 C 4.972761 8.057021 11.024734 4.851506 6.790792 28 C 6.074041 10.006862 13.503218 7.428255 8.886870 29 C 6.290231 9.421857 12.245222 6.033813 7.971017 30 C 6.756129 10.315385 13.431255 7.227598 8.942953 31 C 8.189864 11.714281 14.696396 8.466611 10.204712 32 H 2.789598 2.388898 6.068040 3.304290 4.042030 33 H 3.266868 3.868571 7.410848 2.536358 2.078907 34 H 3.216428 2.282514 6.429530 3.350099 2.061162 35 H 4.400105 4.970325 6.903382 2.508307 5.191469 36 H 4.818935 3.955222 5.429820 3.119899 5.134189 37 H 3.892191 4.677708 7.063564 3.836412 5.915738 38 H 5.159647 4.537290 6.320799 0.973346 2.547341 39 H 6.418619 4.489401 4.494742 2.348036 3.910103 40 H 6.953093 2.580265 2.608275 5.832339 4.986281 41 H 8.325531 5.190410 2.590189 4.773601 5.424360 42 H 5.676762 2.968608 5.834073 4.872656 2.128624 43 H 2.451553 6.817871 11.089243 6.079579 6.629729 44 H 7.964954 5.997287 6.592015 4.683331 3.127458 45 H 4.424565 8.705438 12.639158 6.988531 8.072433 46 H 4.904316 7.432793 10.098185 3.922693 6.118413 47 H 6.775134 10.868896 14.499789 8.468413 9.800113 48 H 7.116331 9.899384 12.364260 6.201357 8.286174 6 7 8 9 10 6 N 0.000000 7 N 5.224826 0.000000 8 N 7.049326 2.253827 0.000000 9 N 7.614703 10.958464 13.049627 0.000000 10 C 3.212568 2.969935 4.411956 10.373982 0.000000 11 C 2.488154 4.469119 5.834386 10.046551 1.555593 12 C 3.590223 2.427638 3.601581 10.458254 1.547724 13 C 4.647536 3.294175 4.151065 11.797244 1.531818 14 C 2.992283 5.402928 6.896075 10.062407 2.546721 15 C 1.296247 4.945920 6.476149 8.869245 2.534385 16 C 5.514495 4.082357 4.242813 12.910883 2.561648 17 C 5.450075 3.619742 4.526179 12.159803 2.551252 18 C 1.380626 6.098157 7.852321 6.862654 4.404753 19 C 6.839941 4.972627 4.702307 14.200875 3.854669 20 C 6.787326 4.588561 4.960697 13.510219 3.842386 21 C 6.100818 2.198877 1.322750 12.516190 3.526179 22 C 2.315741 6.492979 7.947642 7.761998 4.759991 23 C 7.360903 5.158273 5.022412 14.445674 4.320819 24 C 2.460518 6.874339 8.790683 5.387768 5.526451 25 C 6.532133 1.322009 1.355502 12.110874 4.072688 26 C 3.739740 8.072508 9.901627 4.831520 6.815094 27 C 2.841778 6.697720 8.795143 4.832427 5.588208 28 C 4.877892 8.964673 10.882477 3.509046 7.920821 29 C 4.226070 7.744896 9.882897 3.508934 6.889184 30 C 5.070861 8.817259 10.873044 2.595999 7.951748 31 C 6.474840 9.976687 12.058218 1.158023 9.281885 32 H 3.328664 4.933887 5.913578 10.941131 2.140853 33 H 3.033957 2.720942 4.204936 9.487123 2.159551 34 H 3.995575 3.302476 3.914498 11.065446 2.200596 35 H 2.751192 5.336750 7.093571 9.271107 2.809733 36 H 4.032197 5.491673 6.787321 11.024443 2.768890 37 H 3.215341 6.409062 7.848829 10.085300 3.494321 38 H 3.797861 2.055209 4.152953 9.740339 1.936726 39 H 5.212496 3.577063 4.908175 11.445799 2.724766 40 H 7.582955 5.776257 5.184036 15.051449 4.715226 41 H 7.523452 5.203279 5.605537 13.909300 4.717900 42 H 6.400244 3.226300 2.155050 13.071940 3.916519 43 H 3.358605 7.323501 8.675111 7.725182 5.770455 44 H 7.265481 2.101903 2.150913 12.360143 4.910853 45 H 4.092392 8.463871 10.135057 5.635983 7.100214 46 H 2.469269 5.932185 8.091627 5.651793 4.804738 47 H 5.842721 9.921780 11.777424 3.488639 8.902059 48 H 4.861381 7.893047 10.094015 3.487858 7.223531 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902101 3.060326 0.000000 15 C 1.507505 2.888919 3.861471 2.489777 0.000000 16 C 3.167443 3.064902 1.393609 3.842072 4.493780 17 C 3.548180 3.661085 1.395485 3.583106 4.888550 18 C 3.670899 4.423700 5.880132 4.269738 2.216338 19 C 4.441381 4.372716 2.449588 4.855463 5.829073 20 C 4.722694 4.816542 2.436769 4.643047 6.144649 21 C 4.797882 2.528004 3.431146 6.003087 5.393370 22 C 3.914127 4.505156 6.161812 4.777071 2.434757 23 C 5.056731 5.074417 2.789001 5.162713 6.512454 24 C 4.939840 5.570898 7.019272 5.312003 3.585224 25 C 5.598230 3.473735 4.010456 6.515852 6.179951 26 C 6.159172 6.716612 8.316778 6.568956 4.720257 27 C 5.224670 5.822220 7.024047 5.364058 4.127369 28 C 7.354165 7.855868 9.421997 7.643052 5.971358 29 C 6.588020 7.103820 8.298217 6.631009 5.513020 30 C 7.537123 8.023633 9.412986 7.668821 6.301246 31 C 8.921036 9.361519 10.721544 8.980807 7.721404 32 H 1.095026 2.807069 2.642968 2.159110 2.117219 33 H 2.859264 1.092738 3.455156 4.189106 2.641992 34 H 2.721568 1.089888 2.897712 4.203726 3.032331 35 H 2.160379 4.171547 3.510869 1.090479 2.737331 36 H 2.170091 4.239871 2.691540 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227403 2.449602 2.686443 3.765762 3.750081 39 H 3.734346 3.917320 2.133454 3.576351 4.908107 40 H 5.159649 5.044412 3.426063 5.647462 6.479548 41 H 5.603598 5.735987 3.423553 5.339164 6.998868 42 H 4.941870 2.860904 3.751945 6.230065 5.527926 43 H 4.948928 5.362883 7.158449 5.825839 3.494337 44 H 6.457742 4.456822 4.797710 7.243014 7.037707 45 H 6.334177 6.887208 8.583443 6.863094 4.839223 46 H 4.579997 5.212750 6.172622 4.622269 3.727307 47 H 8.291486 8.764163 10.409940 8.611895 6.866473 48 H 7.059689 7.540732 8.549402 6.971575 6.150821 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633803 6.767486 0.000000 19 C 1.383884 2.789543 7.991182 0.000000 20 C 2.756110 1.392099 8.106841 2.428026 0.000000 21 C 3.401573 4.185875 6.868531 4.128864 4.805681 22 C 6.651429 7.246888 1.368359 8.006980 8.521081 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910270 7.745733 1.475051 9.257622 9.116912 25 C 4.533763 4.154341 7.383664 5.130464 4.786732 26 C 9.125244 9.106564 2.508086 10.486777 10.473624 27 C 8.098383 7.515907 2.484279 9.394695 8.888339 28 C 10.321116 10.100866 3.778926 11.674095 11.479333 29 C 9.421821 8.687395 3.763702 10.699799 10.047161 30 C 10.453329 9.913213 4.266679 11.770256 11.286010 31 C 11.807311 11.138912 5.704639 13.108805 12.500364 32 H 2.765820 3.845694 4.315068 3.985495 4.810487 33 H 4.123062 4.471048 3.658276 5.449167 5.722676 34 H 2.942119 4.210396 4.678875 4.230090 5.210261 35 H 4.552808 3.775084 4.070737 5.569211 4.934502 36 H 3.383033 2.957972 5.335179 4.158123 3.802924 37 H 4.575417 4.589120 4.290356 5.533032 5.540162 38 H 3.962983 2.852510 4.917310 5.013083 4.166519 39 H 3.354955 1.083641 6.547187 3.873148 2.148448 40 H 2.153605 3.872172 8.655862 1.082675 3.413324 41 H 3.839146 2.167405 8.869726 3.400475 1.083201 42 H 3.334826 4.694004 7.093386 3.996999 5.205263 43 H 7.566886 8.281934 2.213608 8.913899 9.544527 44 H 5.408034 4.673709 8.124530 5.877119 5.189388 45 H 9.248794 9.498290 2.735455 10.613624 10.840179 46 H 7.329481 6.550639 2.673134 8.580914 7.912119 47 H 11.257262 11.134351 4.655281 12.619157 12.511489 48 H 9.760954 8.771221 4.633783 10.983288 10.096125 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756786 8.825574 0.000000 24 C 7.932669 2.536754 9.768171 0.000000 25 C 2.091380 7.701584 5.218105 8.161560 0.000000 26 C 9.016699 3.022852 11.071967 1.401331 9.327173 27 C 8.097739 3.766675 9.713781 1.400830 7.978427 28 C 10.092662 4.404631 12.174689 2.421930 10.200907 29 C 9.278294 4.948049 10.948603 2.421955 8.979523 30 C 10.209978 5.203196 12.118231 2.791768 10.042153 31 C 11.472157 6.616982 13.395276 4.229744 11.160881 32 H 4.769909 4.230657 4.837882 5.697189 5.924881 33 H 3.245936 3.816541 6.102168 4.690367 3.888579 34 H 2.642889 4.443043 5.188469 5.969784 4.134628 35 H 6.321156 4.869411 5.695639 4.862483 6.510622 36 H 5.984883 5.798556 4.303492 6.374876 6.461485 37 H 6.875294 4.678241 5.931024 5.331016 7.535735 38 H 3.771043 5.621905 5.057837 5.622010 3.251374 39 H 4.681278 7.217044 3.372359 7.354213 4.239333 40 H 4.580723 8.523530 2.163012 9.986190 5.828796 41 H 5.642706 9.388618 2.141469 9.781371 5.301369 42 H 1.081183 6.860303 4.882257 8.271669 3.152297 43 H 7.556094 1.079913 9.796088 2.941718 8.487501 44 H 3.135697 8.551164 5.751578 8.773869 1.080495 45 H 9.161749 2.727309 11.317067 2.161939 9.694167 46 H 7.452100 4.030742 8.802829 2.146602 7.216409 47 H 10.967336 5.068591 13.169407 3.406316 11.137878 48 H 9.607201 5.890277 11.100381 3.406658 9.083310 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399163 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805639 6.152141 8.075713 7.531147 8.391602 33 H 5.791016 4.968522 6.890050 6.212717 7.070291 34 H 7.000894 6.436882 8.233041 7.758059 8.565599 35 H 6.182772 4.661282 7.123071 5.844558 6.977062 36 H 7.650660 6.348506 8.708094 7.583912 8.677951 37 H 6.461608 5.534654 7.555158 6.775341 7.690768 38 H 6.961065 5.265402 7.823505 6.355141 7.558990 39 H 8.745029 6.945276 9.631401 8.024832 9.310713 40 H 11.157127 10.229992 12.392816 11.561930 12.577262 41 H 11.162605 9.422449 12.094643 10.502258 11.793788 42 H 9.285927 8.598187 10.441556 9.833467 10.689241 43 H 2.916436 4.304144 4.247117 5.302376 5.277111 44 H 9.946177 8.446735 10.719074 9.338832 10.440363 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409186 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395825 3.329843 0.000000 34 H 9.944235 2.562700 1.782589 0.000000 35 H 8.225648 3.061660 4.268078 4.699099 0.000000 36 H 9.962454 2.502749 4.747445 4.522410 1.777525 37 H 9.003372 2.488264 4.908823 4.831631 1.774765 38 H 8.739342 4.038688 2.567067 3.506803 3.449901 39 H 10.467696 4.299869 4.513671 4.670842 3.444425 40 H 13.942303 4.520558 6.127525 4.696458 6.455535 41 H 12.944045 5.784577 6.577342 6.217750 5.485586 42 H 11.998143 4.678499 3.636795 2.534850 6.706998 43 H 6.619222 5.166830 4.631544 5.204885 5.932005 44 H 11.470944 6.865009 4.778155 5.186414 7.124644 45 H 4.587410 6.826081 5.996196 7.005315 6.638234 46 H 4.600929 5.591834 4.464429 5.936719 3.820841 47 H 2.674192 8.951253 7.785098 9.073355 8.137815 48 H 2.673170 8.067472 6.698077 8.297817 6.072991 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962860 4.800759 0.000000 39 H 3.093383 4.631356 2.391060 0.000000 40 H 4.977870 6.202302 5.988736 4.955757 0.000000 41 H 4.459620 6.229428 4.725965 2.502005 4.297544 42 H 6.205812 6.991657 4.582245 5.346691 4.211622 43 H 6.842897 5.655459 6.600189 8.272002 9.364274 44 H 7.148117 8.296824 3.768508 4.600386 6.604074 45 H 7.950565 6.661295 7.481509 9.248907 11.196151 46 H 5.532145 4.945153 4.343732 5.923229 9.467845 47 H 9.688481 8.460727 8.857930 10.691070 13.300763 48 H 7.839249 7.199054 6.447346 8.003390 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128411 0.000000 43 H 10.430951 7.511394 0.000000 44 H 5.504402 4.168696 9.340387 0.000000 45 H 11.600735 9.309182 2.267598 10.392473 0.000000 46 H 8.400479 8.019907 4.773706 7.653135 4.295278 47 H 13.147818 11.269443 4.703301 11.666525 2.461430 48 H 10.446672 10.252931 6.322221 9.328073 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7553647148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000769 -0.000003147 -0.000001961 2 9 0.000000462 -0.000002427 -0.000000164 3 9 -0.000000279 0.000001271 0.000000512 4 8 -0.000000304 0.000001461 0.000000681 5 7 0.000000042 -0.000001125 0.000003091 6 7 0.000000333 -0.000000149 -0.000001589 7 7 -0.000000227 0.000000158 0.000003990 8 7 -0.000000027 -0.000001138 0.000005284 9 7 -0.000000486 0.000002759 -0.000000947 10 6 -0.000000094 -0.000000022 0.000000244 11 6 0.000000097 -0.000000425 -0.000001624 12 6 0.000000144 -0.000001361 0.000001451 13 6 -0.000000144 0.000000347 0.000000288 14 6 -0.000000038 0.000001000 -0.000002766 15 6 0.000000161 -0.000001147 -0.000001533 16 6 0.000000192 -0.000000851 -0.000000063 17 6 -0.000000326 0.000001917 0.000000723 18 6 0.000000339 -0.000001127 -0.000001518 19 6 0.000000162 -0.000000611 0.000000233 20 6 -0.000000437 0.000002268 0.000000655 21 6 0.000000167 -0.000002098 0.000003795 22 6 0.000000661 -0.000002753 -0.000002019 23 6 -0.000000276 0.000000962 0.000000440 24 6 0.000000113 -0.000000313 -0.000001543 25 6 -0.000000481 0.000000092 0.000005172 26 6 0.000000264 -0.000001153 -0.000001952 27 6 -0.000000213 0.000001313 -0.000000901 28 6 0.000000177 -0.000000475 -0.000001521 29 6 -0.000000615 0.000002167 -0.000000946 30 6 -0.000000330 0.000001231 -0.000001114 31 6 0.000000070 0.000002188 -0.000001259 32 1 0.000000415 -0.000001417 -0.000001958 33 1 0.000000177 -0.000001440 0.000001572 34 1 0.000000458 -0.000002575 0.000000995 35 1 -0.000000219 0.000002015 -0.000002403 36 1 -0.000000092 0.000001481 -0.000002715 37 1 0.000000133 0.000000653 -0.000004019 38 1 -0.000000408 0.000001525 0.000001850 39 1 -0.000000611 0.000002897 0.000000779 40 1 0.000000291 -0.000001598 -0.000000039 41 1 -0.000000732 0.000003469 0.000000890 42 1 0.000000395 -0.000003115 0.000003390 43 1 0.000000799 -0.000003741 -0.000002044 44 1 -0.000000565 0.000001031 0.000006160 45 1 0.000000615 -0.000002420 -0.000002372 46 1 -0.000000302 0.000002008 -0.000000672 47 1 0.000000354 -0.000001029 -0.000002104 48 1 -0.000000583 0.000003445 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006160 RMS 0.000001695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000077 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= -2.91D-11 DEPred=-4.96D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.27642829D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47150 0.52850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53506 -0.00000 -0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.142826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551632 2.612945 2 9 0 -3.555106 -0.922808 1.741023 3 9 0 -6.939252 -0.986357 -1.489700 4 8 0 -0.783661 0.305898 -1.222779 5 7 0 -2.202671 2.004555 0.783890 6 7 0 1.568934 -1.037418 0.238787 7 7 0 -1.993816 2.742336 -0.326046 8 7 0 -3.828355 3.466536 0.764704 9 7 0 8.696021 0.782045 -1.730446 10 6 0 -1.506525 -0.179905 -0.117321 11 6 0 -0.867711 -1.538431 0.290349 12 6 0 -1.386802 0.833847 1.046046 13 6 0 -2.976340 -0.397639 -0.489752 14 6 0 -0.783181 -2.491322 -0.904667 15 6 0 0.498405 -1.350260 0.899357 16 6 0 -3.934561 -0.763544 0.453684 17 6 0 -3.420671 -0.238474 -1.802997 18 6 0 2.668658 -0.933045 1.066942 19 6 0 -5.270123 -0.967443 0.153960 20 6 0 -4.752576 -0.434107 -2.157535 21 6 0 -3.305255 2.438821 1.412651 22 6 0 2.415553 -1.174308 2.389869 23 6 0 -5.652256 -0.795311 -1.167876 24 6 0 3.973398 -0.574188 0.479870 25 6 0 -2.992468 3.607961 -0.292971 26 6 0 5.157654 -0.666699 1.223313 27 6 0 4.033520 -0.131360 -0.847764 28 6 0 6.374800 -0.316737 0.660790 29 6 0 5.246254 0.219608 -1.421601 30 6 0 6.420273 0.128623 -0.665916 31 6 0 7.680874 0.490561 -1.255546 32 1 0 -1.519938 -1.970044 1.056765 33 1 0 -0.342309 1.143741 1.130166 34 1 0 -1.717422 0.407346 1.992958 35 1 0 -0.124241 -2.073187 -1.666313 36 1 0 -1.773019 -2.650718 -1.338310 37 1 0 -0.383646 -3.455790 -0.584227 38 1 0 -1.025752 1.241045 -1.342338 39 1 0 -2.695434 0.037631 -2.559354 40 1 0 -5.980281 -1.247165 0.921825 41 1 0 -5.094461 -0.311559 -3.178034 42 1 0 -3.673175 1.985851 2.322821 43 1 0 3.094755 -1.143865 3.228898 44 1 0 -3.114155 4.364726 -1.054526 45 1 0 5.135040 -1.025902 2.246369 46 1 0 3.116497 -0.064083 -1.421028 47 1 0 7.289154 -0.391513 1.238407 48 1 0 5.289830 0.564500 -2.448562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531806 4.239663 6.295432 0.000000 5 N 4.975177 3.363724 6.045657 2.987599 0.000000 6 N 2.561260 5.340940 8.682137 3.078210 4.876038 7 N 5.885880 4.488171 6.301950 2.864408 1.349036 8 N 7.044486 4.504909 5.881180 4.817664 2.186460 9 N 9.345423 12.847091 15.736803 9.505200 11.251574 10 C 3.802653 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351139 2.387083 3.818174 12 C 3.569618 2.875826 6.369682 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826882 14 C 3.953379 4.140468 6.364306 2.815250 5.007903 15 C 1.744671 4.161979 7.820406 2.981613 4.308588 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219247 3.611988 3.610803 2.754417 3.634101 18 C 2.535089 6.260171 9.942394 4.323923 5.695565 19 C 6.535731 2.337101 2.342642 4.862627 4.317273 20 C 7.373148 4.107494 2.352134 4.144111 4.593590 21 C 5.819577 3.386857 5.775934 4.225315 1.341498 22 C 1.715363 6.011075 10.129104 5.047495 5.832009 23 C 7.479772 3.588312 1.340308 4.991883 4.852657 24 C 3.981170 7.641362 11.096621 5.128662 6.699714 25 C 7.008945 4.998155 6.173898 4.080072 2.086701 26 C 4.698799 8.731885 12.401522 6.498349 7.842390 27 C 4.972760 8.057013 11.024736 4.851501 6.790766 28 C 6.074041 10.006860 13.503220 7.428262 8.886875 29 C 6.290230 9.421849 12.245225 6.033809 7.970992 30 C 6.756128 10.315380 13.431259 7.227600 8.942943 31 C 8.189863 11.714277 14.696400 8.466613 10.204702 32 H 2.789597 2.388895 6.068038 3.304290 4.042032 33 H 3.266872 3.868571 7.410848 2.536360 2.078908 34 H 3.216432 2.282513 6.429527 3.350099 2.061162 35 H 4.400103 4.970326 6.903387 2.508306 5.191469 36 H 4.818933 3.955224 5.429823 3.119896 5.134190 37 H 3.892187 4.677707 7.063565 3.836411 5.915739 38 H 5.159652 4.537291 6.320800 0.973346 2.547339 39 H 6.418622 4.489401 4.494742 2.348036 3.910101 40 H 6.953088 2.580264 2.608275 5.832339 4.986285 41 H 8.325531 5.190410 2.590189 4.773602 5.424360 42 H 5.676764 2.968624 5.834090 4.872660 2.128624 43 H 2.451554 6.817866 11.089241 6.079585 6.629731 44 H 7.964959 5.997295 6.592028 4.683332 3.127457 45 H 4.424565 8.705438 12.639158 6.988541 8.072455 46 H 4.904315 7.432783 10.098187 3.922680 6.118372 47 H 6.775134 10.868895 14.499791 8.468422 9.800126 48 H 7.116329 9.899374 12.364264 6.201348 8.286138 6 7 8 9 10 6 N 0.000000 7 N 5.224822 0.000000 8 N 7.049321 2.253827 0.000000 9 N 7.614703 10.958453 13.049608 0.000000 10 C 3.212567 2.969934 4.411961 10.373980 0.000000 11 C 2.488154 4.469118 5.834391 10.046552 1.555593 12 C 3.590219 2.427639 3.601582 10.458246 1.547724 13 C 4.647537 3.294175 4.151077 11.797245 1.531818 14 C 2.992285 5.402926 6.896083 10.062412 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514494 4.082360 4.242829 12.910882 2.561648 17 C 5.450078 3.619741 4.526191 12.159809 2.551252 18 C 1.380626 6.098156 7.852315 6.862654 4.404754 19 C 6.839940 4.972630 4.702327 14.200876 3.854669 20 C 6.787328 4.588561 4.960714 13.510225 3.842387 21 C 6.100813 2.198877 1.322750 12.516173 3.526184 22 C 2.315741 6.492983 7.947640 7.761997 4.759993 23 C 7.360904 5.158275 5.022432 14.445678 4.320819 24 C 2.460518 6.874334 8.790673 5.387768 5.526450 25 C 6.532128 1.322009 1.355502 12.110859 4.072691 26 C 3.739738 8.072519 9.901633 4.831521 6.815098 27 C 2.841781 6.697693 8.795112 4.832428 5.588202 28 C 4.877890 8.964681 10.882478 3.509046 7.920824 29 C 4.226072 7.744870 9.882864 3.508934 6.889178 30 C 5.070861 8.817250 10.873028 2.596000 7.951747 31 C 6.474841 9.976677 12.058200 1.158023 9.281884 32 H 3.328665 4.933887 5.913585 10.941132 2.140853 33 H 3.033951 2.720944 4.204933 9.487114 2.159551 34 H 3.995572 3.302476 3.914498 11.065439 2.200595 35 H 2.751193 5.336748 7.093577 9.271111 2.809733 36 H 4.032198 5.491672 6.787332 11.024447 2.768889 37 H 3.215344 6.409061 7.848837 10.085307 3.494321 38 H 3.797860 2.055207 4.152954 9.740337 1.936726 39 H 5.212500 3.577060 4.908184 11.445807 2.724766 40 H 7.582953 5.776261 5.184057 15.051448 4.715226 41 H 7.523455 5.203279 5.605552 13.909309 4.717900 42 H 6.400240 3.226300 2.155049 13.071922 3.916525 43 H 3.358605 7.323506 8.675109 7.725180 5.770458 44 H 7.265477 2.101903 2.150913 12.360127 4.910856 45 H 4.092388 8.463896 10.135078 5.635984 7.100221 46 H 2.469274 5.932139 8.091580 5.651793 4.804726 47 H 5.842718 9.921797 11.777434 3.488639 8.902065 48 H 4.861384 7.893007 10.093969 3.487858 7.223522 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167443 3.064902 1.393609 3.842073 4.493778 17 C 3.548181 3.661085 1.395485 3.583109 4.888552 18 C 3.670899 4.423697 5.880132 4.269739 2.216338 19 C 4.441380 4.372716 2.449588 4.855465 5.829071 20 C 4.722694 4.816541 2.436769 4.643049 6.144650 21 C 4.797886 2.528004 3.431155 6.003093 5.393369 22 C 3.914127 4.505158 6.161813 4.777070 2.434757 23 C 5.056730 5.074417 2.789001 5.162715 6.512454 24 C 4.939840 5.570893 7.019272 5.312004 3.585224 25 C 5.598232 3.473735 4.010463 6.515856 6.179951 26 C 6.159170 6.716619 8.316781 6.568948 4.720255 27 C 5.224673 5.822201 7.024045 5.364072 4.127371 28 C 7.354164 7.855872 9.422001 7.643047 5.971357 29 C 6.588022 7.103801 8.298215 6.631022 5.513021 30 C 7.537123 8.023626 9.412987 7.668825 6.301246 31 C 8.921037 9.361512 10.721545 8.980811 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189104 2.641990 34 H 2.721568 1.089888 2.897709 4.203726 3.032331 35 H 2.160379 4.171546 3.510872 1.090479 2.737330 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697350 4.010396 1.092020 2.722552 38 H 3.227403 2.449601 2.686444 3.765761 3.750082 39 H 3.734347 3.917319 2.133453 3.576354 4.908109 40 H 5.159648 5.044412 3.426063 5.647464 6.479545 41 H 5.603598 5.735987 3.423553 5.339167 6.998869 42 H 4.941876 2.860904 3.751956 6.230074 5.527926 43 H 4.948928 5.362886 7.158450 5.825838 3.494337 44 H 6.457745 4.456822 4.797717 7.243017 7.037707 45 H 6.334171 6.887225 8.583447 6.863077 4.839219 46 H 4.580003 5.212718 6.172616 4.622294 3.727311 47 H 8.291483 8.764173 10.409944 8.611885 6.866472 48 H 7.059693 7.540706 8.549399 6.971595 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767489 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401586 4.185884 6.868525 4.128879 4.805692 22 C 6.651427 7.246890 1.368359 8.006978 8.521083 23 C 2.362403 2.386089 8.616902 1.386689 1.385395 24 C 7.910268 7.745737 1.475051 9.257620 9.116915 25 C 4.533772 4.154347 7.383661 5.130476 4.786741 26 C 9.125244 9.106568 2.508085 10.486777 10.473628 27 C 8.098378 7.515909 2.484279 9.394692 8.888342 28 C 10.321116 10.100872 3.778925 11.674095 11.479338 29 C 9.421817 8.687398 3.763701 10.699797 10.047166 30 C 10.453327 9.913218 4.266679 11.770255 11.286016 31 C 11.807310 11.138917 5.704639 13.108806 12.500370 32 H 2.765818 3.845693 4.315068 3.985492 4.810485 33 H 4.123062 4.471049 3.658272 5.449167 5.722677 34 H 2.942117 4.210394 4.678873 4.230087 5.210258 35 H 4.552811 3.775089 4.070737 5.569215 4.934507 36 H 3.383036 2.957974 5.335179 4.158127 3.802927 37 H 4.575417 4.589121 4.290357 5.533032 5.540164 38 H 3.962985 2.852511 4.917312 5.013084 4.166521 39 H 3.354954 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334842 4.694014 7.093380 3.997017 5.205276 43 H 7.566884 8.281937 2.213607 8.913896 9.544528 44 H 5.408043 4.673716 8.124527 5.877131 5.189398 45 H 9.248795 9.498295 2.735455 10.613624 10.840182 46 H 7.329475 6.550639 2.673134 8.580911 7.912121 47 H 11.257263 11.134357 4.655281 12.619158 12.511495 48 H 9.760949 8.771223 4.633783 10.983286 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836468 0.000000 23 C 4.756799 8.825573 0.000000 24 C 7.932660 2.536753 9.768172 0.000000 25 C 2.091380 7.701585 5.218116 8.161552 0.000000 26 C 9.016704 3.022853 11.071969 1.401331 9.327182 27 C 8.097711 3.766673 9.713782 1.400830 7.978397 28 C 10.092663 4.404631 12.174692 2.421930 10.200912 29 C 9.278265 4.948047 10.948606 2.421955 8.979492 30 C 10.209964 5.203195 12.118234 2.791768 10.042140 31 C 11.472141 6.616981 13.395279 4.229745 11.160867 32 H 4.769916 4.230656 4.837879 5.697189 5.924885 33 H 3.245933 3.816543 6.102169 4.690361 3.888579 34 H 2.642889 4.443045 5.188465 5.969780 4.134628 35 H 6.321162 4.869410 5.695644 4.862484 6.510625 36 H 5.984893 5.798555 4.303495 6.374878 6.461490 37 H 6.875301 4.678239 5.931024 5.331019 7.535738 38 H 3.771044 5.621910 5.057838 5.622011 3.251375 39 H 4.681284 7.217049 3.372359 7.354218 4.239337 40 H 4.580738 8.523526 2.163012 9.986187 5.828808 41 H 5.642716 9.388621 2.141469 9.781375 5.301377 42 H 1.081183 6.860300 4.882273 8.271659 3.152296 43 H 7.556092 1.079913 9.796087 2.941716 8.487502 44 H 3.135697 8.551166 5.751590 8.773862 1.080495 45 H 9.161767 2.727312 11.317067 2.161938 9.694190 46 H 7.452057 4.030739 8.802830 2.146602 7.216361 47 H 10.967345 5.068592 13.169410 3.406316 11.137893 48 H 9.607161 5.890275 11.100383 3.406658 9.083265 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805636 6.152144 8.075711 7.531150 8.391602 33 H 5.791024 4.968497 6.890054 6.212694 7.070282 34 H 7.000900 6.436865 8.233044 7.758043 8.565593 35 H 6.182764 4.661297 7.123065 5.844571 6.977065 36 H 7.650652 6.348519 8.708089 7.583924 8.677954 37 H 6.461597 5.534675 7.555151 6.775360 7.690774 38 H 6.961075 5.265389 7.823514 6.355129 7.558989 39 H 8.745035 6.945280 9.631409 8.024836 9.310720 40 H 11.157125 10.229989 12.392814 11.561927 12.577260 41 H 11.162610 9.422455 12.094649 10.502266 11.793795 42 H 9.285930 8.598159 10.441554 9.833439 10.689226 43 H 2.916438 4.304139 4.247117 5.302371 5.277108 44 H 9.946187 8.446704 10.719080 9.338801 10.440350 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395816 3.329843 0.000000 34 H 9.944228 2.562701 1.782589 0.000000 35 H 8.225652 3.061660 4.268076 4.699099 0.000000 36 H 9.962458 2.502749 4.747444 4.522410 1.777525 37 H 9.003379 2.488264 4.908822 4.831631 1.774765 38 H 8.739341 4.038688 2.567068 3.506802 3.449900 39 H 10.467703 4.299868 4.513672 4.670839 3.444431 40 H 13.942302 4.520555 6.127525 4.696456 6.455538 41 H 12.944054 5.784575 6.577343 6.217747 5.485592 42 H 11.998126 4.678508 3.636791 2.534849 6.707005 43 H 6.619219 5.166830 4.631547 5.204888 5.932004 44 H 11.470929 6.865012 4.778155 5.186414 7.124647 45 H 4.587411 6.826075 5.996216 7.005331 6.638218 46 H 4.600929 5.591839 4.464388 5.936692 3.820870 47 H 2.674192 8.951249 7.785111 9.073364 8.137805 48 H 2.673171 8.067476 6.698044 8.297794 6.073012 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962858 4.800759 0.000000 39 H 3.093383 4.631358 2.391060 0.000000 40 H 4.977874 6.202301 5.988738 4.955757 0.000000 41 H 4.459622 6.229430 4.725966 2.502006 4.297544 42 H 6.205824 6.991666 4.582247 5.346698 4.211641 43 H 6.842896 5.655457 6.600195 8.272006 9.364269 44 H 7.148121 8.296827 3.768508 4.600390 6.604087 45 H 7.950550 6.661271 7.481526 9.248914 11.196148 46 H 5.532168 4.945190 4.343705 5.923231 9.467840 47 H 9.688471 8.460712 8.857943 10.691078 13.300762 48 H 7.839268 7.199083 6.447327 8.003394 11.901977 41 42 43 44 45 41 H 0.000000 42 H 6.128423 0.000000 43 H 10.430953 7.511390 0.000000 44 H 5.504411 4.168696 9.340389 0.000000 45 H 11.600739 9.309198 2.267607 10.392498 0.000000 46 H 8.400485 8.019868 4.773700 7.653084 4.295278 47 H 13.147824 11.269449 4.703304 11.666542 2.461431 48 H 10.446680 10.252893 6.322215 9.328024 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549959247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1446 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 727. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000731 -0.000003196 -0.000001938 2 9 0.000000503 -0.000002427 -0.000000164 3 9 -0.000000162 0.000001286 0.000000552 4 8 -0.000000322 0.000001424 0.000000725 5 7 0.000000251 -0.000001135 0.000003092 6 7 0.000000059 -0.000000132 -0.000001498 7 7 -0.000000390 0.000000296 0.000003929 8 7 -0.000000162 -0.000001326 0.000005224 9 7 -0.000000458 0.000002767 -0.000000962 10 6 -0.000000044 0.000000041 0.000000166 11 6 0.000000223 -0.000000463 -0.000001570 12 6 0.000000143 -0.000001489 0.000001516 13 6 0.000000116 0.000000384 0.000000339 14 6 -0.000000006 0.000001066 -0.000002752 15 6 0.000000347 -0.000001105 -0.000001668 16 6 -0.000000040 -0.000000916 0.000000116 17 6 -0.000000476 0.000001908 0.000000502 18 6 0.000000325 -0.000001140 -0.000001816 19 6 0.000000185 -0.000000618 0.000000202 20 6 -0.000000487 0.000002254 0.000000751 21 6 -0.000000053 -0.000001982 0.000003889 22 6 0.000000611 -0.000002773 -0.000001882 23 6 -0.000000306 0.000000992 0.000000326 24 6 0.000000178 -0.000000300 -0.000001501 25 6 -0.000000185 0.000000124 0.000005157 26 6 0.000000254 -0.000001117 -0.000001910 27 6 -0.000000153 0.000001276 -0.000000940 28 6 0.000000215 -0.000000342 -0.000001758 29 6 -0.000000352 0.000002118 -0.000000888 30 6 -0.000000193 0.000001300 -0.000001260 31 6 -0.000000369 0.000002049 -0.000001023 32 1 0.000000377 -0.000001405 -0.000001950 33 1 0.000000175 -0.000001444 0.000001535 34 1 0.000000458 -0.000002561 0.000001028 35 1 -0.000000236 0.000001998 -0.000002397 36 1 -0.000000125 0.000001480 -0.000002728 37 1 0.000000118 0.000000666 -0.000004021 38 1 -0.000000433 0.000001524 0.000001851 39 1 -0.000000592 0.000002919 0.000000763 40 1 0.000000288 -0.000001600 -0.000000057 41 1 -0.000000705 0.000003485 0.000000918 42 1 0.000000428 -0.000003157 0.000003404 43 1 0.000000831 -0.000003752 -0.000001947 44 1 -0.000000580 0.000001038 0.000006163 45 1 0.000000614 -0.000002347 -0.000002339 46 1 -0.000000327 0.000001946 -0.000000699 47 1 0.000000322 -0.000000970 -0.000002062 48 1 -0.000000598 0.000003359 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000032 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -5.91D-12 DEPred=-3.14D-11 R= 1.88D-01 Trust test= 1.88D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.96756063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70488 0.29512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 -0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 -0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 -0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 0.00000 0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 -0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 -0.00000 1.87171 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 -0.00000 0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 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1.89562 A36 1.98876 0.00000 -0.00000 0.00000 0.00000 1.98876 A37 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 -0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 0.00000 0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A44 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A45 2.00343 -0.00000 -0.00000 0.00000 -0.00000 2.00343 A46 2.07627 0.00000 -0.00000 0.00000 0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04217 A49 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A50 2.12630 -0.00000 -0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 0.00000 2.09155 A54 1.92512 -0.00000 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2.10563 A73 2.07684 -0.00000 -0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 -0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 -0.00000 0.00000 0.00000 2.10260 A77 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A78 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 -0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D4 3.12654 -0.00000 0.00000 -0.00000 0.00000 3.12654 D5 -2.89925 -0.00000 -0.00000 -0.00000 -0.00000 -2.89926 D6 -0.82039 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D42 -2.94473 0.00000 0.00000 0.00000 0.00000 -2.94473 D43 1.25803 0.00000 0.00000 0.00000 0.00000 1.25803 D44 -0.85317 -0.00000 0.00000 0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 0.00000 0.00000 -2.91244 D47 1.25954 -0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 -0.00000 0.00000 -0.00000 0.00000 -3.04227 D49 0.10070 -0.00000 0.00000 -0.00000 0.00000 0.10070 D50 1.18266 -0.00000 0.00000 -0.00000 0.00000 1.18266 D51 -1.95756 -0.00000 0.00000 -0.00000 0.00000 -1.95756 D52 -0.93614 -0.00000 0.00000 -0.00000 -0.00000 -0.93614 D53 2.20682 -0.00000 0.00000 -0.00000 -0.00000 2.20682 D54 1.10635 -0.00000 -0.00000 0.00000 0.00000 1.10635 D55 -0.99474 -0.00000 -0.00000 0.00000 -0.00000 -0.99474 D56 -3.08719 -0.00000 -0.00000 0.00000 0.00000 -3.08719 D57 -1.06254 0.00000 -0.00000 0.00000 0.00000 -1.06254 D58 3.11955 0.00000 -0.00000 0.00000 0.00000 3.11955 D59 1.02710 0.00000 -0.00000 0.00000 0.00000 1.02711 D60 -3.12855 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-0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.728279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551636 2.612946 2 9 0 -3.555107 -0.922807 1.741023 3 9 0 -6.939250 -0.986351 -1.489701 4 8 0 -0.783660 0.305899 -1.222776 5 7 0 -2.202670 2.004555 0.783894 6 7 0 1.568934 -1.037419 0.238787 7 7 0 -1.993812 2.742337 -0.326041 8 7 0 -3.828364 3.466526 0.764697 9 7 0 8.696020 0.782046 -1.730449 10 6 0 -1.506524 -0.179905 -0.117319 11 6 0 -0.867711 -1.538431 0.290350 12 6 0 -1.386800 0.833847 1.046048 13 6 0 -2.976338 -0.397637 -0.489750 14 6 0 -0.783182 -2.491322 -0.904666 15 6 0 0.498405 -1.350261 0.899358 16 6 0 -3.934560 -0.763543 0.453685 17 6 0 -3.420668 -0.238471 -1.802996 18 6 0 2.668659 -0.933046 1.066942 19 6 0 -5.270122 -0.967440 0.153960 20 6 0 -4.752574 -0.434102 -2.157534 21 6 0 -3.305261 2.438813 1.412647 22 6 0 2.415554 -1.174310 2.389869 23 6 0 -5.652255 -0.795306 -1.167876 24 6 0 3.973398 -0.574189 0.479870 25 6 0 -2.992469 3.607957 -0.292972 26 6 0 5.157654 -0.666695 1.223313 27 6 0 4.033520 -0.131366 -0.847766 28 6 0 6.374799 -0.316732 0.660790 29 6 0 5.246253 0.219603 -1.421603 30 6 0 6.420272 0.128624 -0.665918 31 6 0 7.680873 0.490561 -1.255548 32 1 0 -1.519938 -1.970044 1.056766 33 1 0 -0.342307 1.143741 1.130167 34 1 0 -1.717419 0.407346 1.992961 35 1 0 -0.124242 -2.073186 -1.666312 36 1 0 -1.773020 -2.650716 -1.338310 37 1 0 -0.383647 -3.455789 -0.584227 38 1 0 -1.025749 1.241046 -1.342335 39 1 0 -2.695431 0.037634 -2.559353 40 1 0 -5.980281 -1.247161 0.921824 41 1 0 -5.094458 -0.311553 -3.178034 42 1 0 -3.673184 1.985841 2.322815 43 1 0 3.094757 -1.143868 3.228898 44 1 0 -3.114156 4.364723 -1.054527 45 1 0 5.135041 -1.025893 2.246371 46 1 0 3.116497 -0.064092 -1.421030 47 1 0 7.289154 -0.391503 1.238408 48 1 0 5.289830 0.564491 -2.448566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444228 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531806 4.239663 6.295431 0.000000 5 N 4.975179 3.363722 6.045655 2.987598 0.000000 6 N 2.561260 5.340940 8.682136 3.078208 4.876037 7 N 5.885881 4.488171 6.301951 2.864409 1.349036 8 N 7.044489 4.504900 5.881160 4.817659 2.186460 9 N 9.345423 12.847091 15.736799 9.505197 11.251572 10 C 3.802654 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115372 6.351139 2.387083 3.818173 12 C 3.569619 2.875826 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826881 14 C 3.953378 4.140468 6.364305 2.815251 5.007902 15 C 1.744671 4.161980 7.820406 2.981612 4.308588 16 C 5.224516 1.351514 3.585325 3.725909 3.281897 17 C 6.219248 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260172 9.942393 4.323921 5.695565 19 C 6.535733 2.337101 2.342641 4.862627 4.317272 20 C 7.373149 4.107494 2.352134 4.144111 4.593589 21 C 5.819581 3.386849 5.775920 4.225311 1.341499 22 C 1.715363 6.011077 10.129105 5.047493 5.832009 23 C 7.479774 3.588312 1.340308 4.991882 4.852656 24 C 3.981170 7.641363 11.096620 5.128660 6.699713 25 C 7.008947 4.998152 6.173890 4.080069 2.086701 26 C 4.698799 8.731885 12.401521 6.498346 7.842387 27 C 4.972760 8.057013 11.024734 4.851500 6.790768 28 C 6.074041 10.006861 13.503219 7.428258 8.886872 29 C 6.290230 9.421849 12.245222 6.033807 7.970993 30 C 6.756128 10.315380 13.431256 7.227597 8.942942 31 C 8.189863 11.714277 14.696397 8.466610 10.204700 32 H 2.789598 2.388896 6.068038 3.304290 4.042031 33 H 3.266875 3.868572 7.410848 2.536358 2.078907 34 H 3.216433 2.282515 6.429529 3.350099 2.061162 35 H 4.400102 4.970326 6.903386 2.508307 5.191469 36 H 4.818933 3.955224 5.429822 3.119897 5.134189 37 H 3.892186 4.677707 7.063564 3.836411 5.915738 38 H 5.159653 4.537290 6.320800 0.973346 2.547339 39 H 6.418622 4.489401 4.494742 2.348036 3.910100 40 H 6.953091 2.580265 2.608275 5.832339 4.986285 41 H 8.325532 5.190410 2.590189 4.773601 5.424359 42 H 5.676769 2.968611 5.834072 4.872655 2.128624 43 H 2.451553 6.817868 11.089242 6.079583 6.629732 44 H 7.964961 5.997292 6.592019 4.683329 3.127458 45 H 4.424565 8.705439 12.639158 6.988538 8.072450 46 H 4.904315 7.432783 10.098184 3.922680 6.118376 47 H 6.775134 10.868896 14.499790 8.468419 9.800122 48 H 7.116330 9.899374 12.364260 6.201347 8.286141 6 7 8 9 10 6 N 0.000000 7 N 5.224820 0.000000 8 N 7.049320 2.253827 0.000000 9 N 7.614703 10.958449 13.049612 0.000000 10 C 3.212566 2.969935 4.411955 10.373979 0.000000 11 C 2.488154 4.469118 5.834386 10.046551 1.555593 12 C 3.590219 2.427638 3.601581 10.458244 1.547724 13 C 4.647536 3.294176 4.151065 11.797242 1.531818 14 C 2.992285 5.402927 6.896075 10.062411 2.546721 15 C 1.296247 4.945919 6.476149 8.869245 2.534385 16 C 5.514493 4.082361 4.242816 12.910881 2.561648 17 C 5.450076 3.619742 4.526176 12.159805 2.551252 18 C 1.380626 6.098154 7.852317 6.862654 4.404753 19 C 6.839940 4.972631 4.702310 14.200874 3.854669 20 C 6.787327 4.588562 4.960696 13.510221 3.842386 21 C 6.100812 2.198877 1.322750 12.516176 3.526178 22 C 2.315741 6.492981 7.947644 7.761997 4.759993 23 C 7.360903 5.158276 5.022413 14.445675 4.320819 24 C 2.460518 6.874332 8.790676 5.387768 5.526449 25 C 6.532127 1.322009 1.355502 12.110858 4.072688 26 C 3.739738 8.072514 9.901634 4.831521 6.815096 27 C 2.841780 6.697694 8.795116 4.832428 5.588201 28 C 4.877891 8.964675 10.882480 3.509046 7.920822 29 C 4.226071 7.744869 9.882869 3.508934 6.889177 30 C 5.070861 8.817247 10.873030 2.596000 7.951745 31 C 6.474840 9.976673 12.058204 1.158023 9.281883 32 H 3.328665 4.933887 5.913579 10.941132 2.140853 33 H 3.033951 2.720942 4.204936 9.487112 2.159551 34 H 3.995571 3.302476 3.914499 11.065437 2.200596 35 H 2.751193 5.336749 7.093570 9.271110 2.809733 36 H 4.032198 5.491672 6.787321 11.024447 2.768889 37 H 3.215345 6.409061 7.848829 10.085307 3.494321 38 H 3.797859 2.055207 4.152950 9.740334 1.936726 39 H 5.212498 3.577061 4.908171 11.445802 2.724766 40 H 7.582953 5.776262 5.184041 15.051447 4.715226 41 H 7.523453 5.203280 5.605534 13.909304 4.717900 42 H 6.400240 3.226300 2.155050 13.071927 3.916519 43 H 3.358605 7.323504 8.675115 7.725180 5.770457 44 H 7.265475 2.101903 2.150913 12.360125 4.910853 45 H 4.092388 8.463889 10.135078 5.635984 7.100219 46 H 2.469273 5.932142 8.091585 5.651793 4.804726 47 H 5.842719 9.921790 11.777435 3.488639 8.902063 48 H 4.861383 7.893008 10.093974 3.487858 7.223521 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888918 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842073 4.493779 17 C 3.548181 3.661085 1.395485 3.583109 4.888551 18 C 3.670899 4.423697 5.880132 4.269738 2.216338 19 C 4.441380 4.372716 2.449588 4.855465 5.829072 20 C 4.722694 4.816541 2.436769 4.643049 6.144650 21 C 4.797882 2.528004 3.431145 6.003087 5.393369 22 C 3.914127 4.505158 6.161812 4.777069 2.434757 23 C 5.056730 5.074417 2.789001 5.162715 6.512454 24 C 4.939840 5.570893 7.019271 5.312004 3.585224 25 C 5.598229 3.473735 4.010457 6.515852 6.179950 26 C 6.159170 6.716616 8.316779 6.568949 4.720256 27 C 5.224673 5.822202 7.024043 5.364070 4.127370 28 C 7.354164 7.855869 9.421999 7.643048 5.971357 29 C 6.588022 7.103802 8.298214 6.631020 5.513021 30 C 7.537123 8.023625 9.412985 7.668824 6.301246 31 C 8.921037 9.361511 10.721543 8.980811 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189104 2.641991 34 H 2.721569 1.089888 2.897711 4.203726 3.032331 35 H 2.160379 4.171546 3.510871 1.090479 2.737330 36 H 2.170091 4.239872 2.691541 1.092352 3.443503 37 H 2.162283 4.697350 4.010395 1.092020 2.722552 38 H 3.227403 2.449601 2.686444 3.765762 3.750081 39 H 3.734347 3.917319 2.133453 3.576353 4.908108 40 H 5.159648 5.044413 3.426063 5.647463 6.479546 41 H 5.603598 5.735987 3.423553 5.339166 6.998869 42 H 4.941870 2.860904 3.751944 6.230066 5.527926 43 H 4.948928 5.362885 7.158449 5.825838 3.494337 44 H 6.457742 4.456822 4.797712 7.243013 7.037706 45 H 6.334173 6.887221 8.583445 6.863081 4.839220 46 H 4.580001 5.212720 6.172615 4.622290 3.727310 47 H 8.291484 8.764169 10.409942 8.611888 6.866472 48 H 7.059692 7.540707 8.549397 6.971591 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633801 6.767487 0.000000 19 C 1.383884 2.789543 7.991180 0.000000 20 C 2.756110 1.392099 8.106842 2.428026 0.000000 21 C 3.401574 4.185873 6.868527 4.128866 4.805679 22 C 6.651428 7.246889 1.368359 8.006978 8.521082 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910268 7.745734 1.475051 9.257620 9.116913 25 C 4.533767 4.154340 7.383661 5.130469 4.786732 26 C 9.125244 9.106566 2.508086 10.486777 10.473626 27 C 8.098378 7.515907 2.484279 9.394691 8.888339 28 C 10.321115 10.100869 3.778925 11.674095 11.479336 29 C 9.421816 8.687395 3.763701 10.699795 10.047162 30 C 10.453326 9.913215 4.266679 11.770254 11.286012 31 C 11.807309 11.138914 5.704639 13.108804 12.500367 32 H 2.765818 3.845693 4.315068 3.985493 4.810486 33 H 4.123062 4.471048 3.658272 5.449168 5.722676 34 H 2.942119 4.210395 4.678872 4.230090 5.210260 35 H 4.552810 3.775088 4.070736 5.569214 4.934506 36 H 3.383035 2.957973 5.335179 4.158126 3.802926 37 H 4.575417 4.589121 4.290357 5.533032 5.540163 38 H 3.962984 2.852511 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547190 3.873148 2.148448 40 H 2.153605 3.872172 8.655859 1.082675 3.413324 41 H 3.839146 2.167405 8.869727 3.400475 1.083201 42 H 3.334827 4.694001 7.093383 3.997000 5.205260 43 H 7.566885 8.281936 2.213608 8.913897 9.544528 44 H 5.408038 4.673708 8.124527 5.877124 5.189389 45 H 9.248795 9.498293 2.735455 10.613624 10.840181 46 H 7.329474 6.550636 2.673134 8.580909 7.912118 47 H 11.257263 11.134355 4.655281 12.619158 12.511492 48 H 9.760948 8.771219 4.633783 10.983284 10.096126 21 22 23 24 25 21 C 0.000000 22 C 6.836472 0.000000 23 C 4.756786 8.825573 0.000000 24 C 7.932662 2.536754 9.768171 0.000000 25 C 2.091380 7.701586 5.218108 8.161552 0.000000 26 C 9.016705 3.022853 11.071968 1.401331 9.327180 27 C 8.097715 3.766673 9.713780 1.400830 7.978399 28 C 10.092665 4.404631 12.174690 2.421930 10.200910 29 C 9.278269 4.948047 10.948603 2.421955 8.979493 30 C 10.209966 5.203195 12.118231 2.791768 10.042139 31 C 11.472144 6.616982 13.395277 4.229745 11.160866 32 H 4.769911 4.230657 4.837880 5.697189 5.924882 33 H 3.245937 3.816544 6.102168 4.690360 3.888579 34 H 2.642890 4.443044 5.188468 5.969778 4.134629 35 H 6.321156 4.869409 5.695643 4.862483 6.510621 36 H 5.984884 5.798555 4.303494 6.374877 6.461485 37 H 6.875295 4.678239 5.931024 5.331019 7.535735 38 H 3.771040 5.621909 5.057838 5.622009 3.251372 39 H 4.681275 7.217048 3.372359 7.354215 4.239330 40 H 4.580726 8.523527 2.163012 9.986188 5.828802 41 H 5.642703 9.388620 2.141469 9.781373 5.301368 42 H 1.081183 6.860305 4.882256 8.271663 3.152297 43 H 7.556097 1.079913 9.796088 2.941717 8.487504 44 H 3.135697 8.551166 5.751582 8.773861 1.080495 45 H 9.161767 2.727311 11.317067 2.161938 9.694186 46 H 7.452062 4.030739 8.802827 2.146602 7.216365 47 H 10.967346 5.068592 13.169409 3.406316 11.137889 48 H 9.607166 5.890275 11.100380 3.406658 9.083267 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805637 6.152144 8.075711 7.531149 8.391602 33 H 5.791021 4.968498 6.890051 6.212694 7.070280 34 H 7.000897 6.436866 8.233041 7.758043 8.565591 35 H 6.182765 4.661294 7.123066 5.844569 6.977064 36 H 7.650653 6.348516 8.708090 7.583921 8.677954 37 H 6.461600 5.534673 7.555153 6.775359 7.690774 38 H 6.961071 5.265388 7.823510 6.355128 7.558986 39 H 8.745033 6.945277 9.631405 8.024833 9.310716 40 H 11.157126 10.229988 12.392814 11.561926 12.577259 41 H 11.162607 9.422452 12.094646 10.502261 11.793791 42 H 9.285933 8.598164 10.441558 9.833444 10.689230 43 H 2.916438 4.304140 4.247118 5.302372 5.277109 44 H 9.946183 8.446705 10.719076 9.338801 10.440349 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395814 3.329843 0.000000 34 H 9.944226 2.562702 1.782589 0.000000 35 H 8.225651 3.061660 4.268076 4.699100 0.000000 36 H 9.962457 2.502749 4.747444 4.522411 1.777525 37 H 9.003379 2.488264 4.908822 4.831631 1.774765 38 H 8.739338 4.038688 2.567066 3.506803 3.449900 39 H 10.467699 4.299868 4.513670 4.670841 3.444430 40 H 13.942301 4.520556 6.127526 4.696459 6.455538 41 H 12.944050 5.784576 6.577342 6.217749 5.485591 42 H 11.998131 4.678501 3.636796 2.534850 6.706998 43 H 6.619220 5.166830 4.631547 5.204886 5.932003 44 H 11.470927 6.865009 4.778155 5.186414 7.124643 45 H 4.587411 6.826077 5.996212 7.005326 6.638220 46 H 4.600930 5.591838 4.464392 5.936694 3.820865 47 H 2.674192 8.951250 7.785107 9.073360 8.137806 48 H 2.673171 8.067475 6.698046 8.297795 6.073009 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962858 4.800759 0.000000 39 H 3.093383 4.631358 2.391060 0.000000 40 H 4.977873 6.202301 5.988738 4.955757 0.000000 41 H 4.459622 6.229430 4.725965 2.502005 4.297544 42 H 6.205813 6.991658 4.582243 5.346687 4.211624 43 H 6.842896 5.655457 6.600194 8.272005 9.364271 44 H 7.148116 8.296823 3.768505 4.600383 6.604081 45 H 7.950553 6.661276 7.481521 9.248911 11.196150 46 H 5.532164 4.945185 4.343706 5.923228 9.467840 47 H 9.688473 8.460716 8.857938 10.691075 13.300763 48 H 7.839265 7.199080 6.447326 8.003390 11.901975 41 42 43 44 45 41 H 0.000000 42 H 6.128408 0.000000 43 H 10.430952 7.511397 0.000000 44 H 5.504402 4.168697 9.340391 0.000000 45 H 11.600737 9.309200 2.267605 10.392493 0.000000 46 H 8.400481 8.019873 4.773701 7.653088 4.295278 47 H 13.147821 11.269452 4.703304 11.666537 2.461431 48 H 10.446675 10.252898 6.322217 9.328027 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894066 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554359176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2420 926. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2401 727. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003121 -0.000001950 2 9 0.000000510 -0.000002421 -0.000000166 3 9 -0.000000214 0.000001277 0.000000535 4 8 -0.000000304 0.000001404 0.000000662 5 7 0.000000064 -0.000001127 0.000002952 6 7 -0.000000012 -0.000000202 -0.000001318 7 7 -0.000000340 0.000000310 0.000003865 8 7 0.000000075 -0.000001007 0.000005431 9 7 -0.000000485 0.000002752 -0.000000930 10 6 0.000000118 0.000000019 0.000000213 11 6 0.000000238 -0.000000443 -0.000001522 12 6 0.000000218 -0.000001471 0.000001463 13 6 0.000000017 0.000000374 0.000000334 14 6 -0.000000012 0.000001019 -0.000002753 15 6 0.000000483 -0.000001071 -0.000001827 16 6 0.000000043 -0.000000923 0.000000203 17 6 -0.000000543 0.000001936 0.000000424 18 6 0.000000274 -0.000001041 -0.000001909 19 6 0.000000035 -0.000000604 0.000000047 20 6 -0.000000500 0.000002232 0.000000749 21 6 -0.000000020 -0.000002025 0.000003881 22 6 0.000000713 -0.000002838 -0.000001845 23 6 -0.000000179 0.000000993 0.000000411 24 6 0.000000202 -0.000000310 -0.000001496 25 6 -0.000000344 -0.000000151 0.000005106 26 6 0.000000253 -0.000001125 -0.000001941 27 6 -0.000000192 0.000001301 -0.000000944 28 6 0.000000160 -0.000000383 -0.000001715 29 6 -0.000000396 0.000002121 -0.000000841 30 6 -0.000000173 0.000001301 -0.000001259 31 6 -0.000000282 0.000002092 -0.000001108 32 1 0.000000356 -0.000001425 -0.000001936 33 1 0.000000162 -0.000001434 0.000001586 34 1 0.000000406 -0.000002599 0.000001024 35 1 -0.000000242 0.000002003 -0.000002389 36 1 -0.000000131 0.000001472 -0.000002738 37 1 0.000000114 0.000000671 -0.000004039 38 1 -0.000000428 0.000001542 0.000001873 39 1 -0.000000580 0.000002913 0.000000796 40 1 0.000000325 -0.000001603 -0.000000024 41 1 -0.000000696 0.000003481 0.000000933 42 1 0.000000388 -0.000003147 0.000003426 43 1 0.000000872 -0.000003752 -0.000001949 44 1 -0.000000581 0.000001040 0.000006192 45 1 0.000000614 -0.000002389 -0.000002331 46 1 -0.000000309 0.000001969 -0.000000687 47 1 0.000000338 -0.000001000 -0.000002058 48 1 -0.000000606 0.000003392 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001694 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 0.000000055 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.55D-11 DEPred=-4.73D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.84155795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53506 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60900 R12 2.49823 -0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 -0.00000 0.00000 -0.00000 -0.00000 1.56105 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 -0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 -0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 -0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 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0.00000 2.10973 A59 2.25214 0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 -0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 -0.00000 0.00000 0.00000 0.00000 2.07703 A72 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 -0.00000 0.00000 -0.00000 -0.00000 2.08687 A76 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A77 2.09369 0.00000 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0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 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 0.000027 0.000004 NO Predicted change in Energy=-1.768566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757137 -1.551635 2.612944 2 9 0 -3.555104 -0.922798 1.741027 3 9 0 -6.939257 -0.986369 -1.489688 4 8 0 -0.783666 0.305886 -1.222791 5 7 0 -2.202665 2.004557 0.783875 6 7 0 1.568931 -1.037420 0.238786 7 7 0 -1.993821 2.742324 -0.326072 8 7 0 -3.828329 3.466560 0.764707 9 7 0 8.696019 0.782061 -1.730432 10 6 0 -1.506526 -0.179910 -0.117328 11 6 0 -0.867713 -1.538435 0.290347 12 6 0 -1.386797 0.833848 1.046033 13 6 0 -2.976342 -0.397644 -0.489753 14 6 0 -0.783183 -2.491331 -0.904665 15 6 0 0.498402 -1.350263 0.899356 16 6 0 -3.934561 -0.763543 0.453689 17 6 0 -3.420677 -0.238488 -1.802998 18 6 0 2.668655 -0.933045 1.066942 19 6 0 -5.270124 -0.967443 0.153969 20 6 0 -4.752583 -0.434123 -2.157531 21 6 0 -3.305230 2.438844 1.412653 22 6 0 2.415549 -1.174309 2.389869 23 6 0 -5.652261 -0.795320 -1.167868 24 6 0 3.973395 -0.574186 0.479873 25 6 0 -2.992460 3.607964 -0.292985 26 6 0 5.157655 -0.666733 1.223305 27 6 0 4.033513 -0.131319 -0.847749 28 6 0 6.374800 -0.316767 0.660786 29 6 0 5.246248 0.219653 -1.421582 30 6 0 6.420271 0.128633 -0.665907 31 6 0 7.680871 0.490574 -1.255535 32 1 0 -1.519941 -1.970044 1.056764 33 1 0 -0.342303 1.143739 1.130148 34 1 0 -1.717416 0.407352 1.992948 35 1 0 -0.124242 -2.073199 -1.666312 36 1 0 -1.773020 -2.650727 -1.338309 37 1 0 -0.383649 -3.455797 -0.584222 38 1 0 -1.025759 1.241031 -1.342356 39 1 0 -2.695441 0.037611 -2.559359 40 1 0 -5.980280 -1.247160 0.921837 41 1 0 -5.094470 -0.311582 -3.178031 42 1 0 -3.673139 1.985887 2.322835 43 1 0 3.094752 -1.143862 3.228898 44 1 0 -3.114152 4.364724 -1.054545 45 1 0 5.135043 -1.025969 2.246350 46 1 0 3.116487 -0.064015 -1.421005 47 1 0 7.289158 -0.391571 1.238395 48 1 0 5.289822 0.564576 -2.448533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444221 0.000000 3 F 8.739885 4.679107 0.000000 4 O 4.531812 4.239664 6.295431 0.000000 5 N 4.975180 3.363724 6.045662 2.987599 0.000000 6 N 2.561260 5.340937 8.682136 3.078212 4.876031 7 N 5.885887 4.488165 6.301944 2.864404 1.349036 8 N 7.044484 4.504921 5.881219 4.817674 2.186460 9 N 9.345422 12.847085 15.736809 9.505202 11.251557 10 C 3.802655 2.863920 5.661122 1.407328 2.463467 11 C 2.834567 3.115373 6.351137 2.387084 3.818174 12 C 3.569621 2.875826 6.369684 2.406257 1.450836 13 C 4.989718 2.363711 4.129305 2.416636 2.826884 14 C 3.953376 4.140474 6.364307 2.815248 5.007903 15 C 1.744671 4.161977 7.820404 2.981616 4.308586 16 C 5.224510 1.351514 3.585325 3.725910 3.281899 17 C 6.219246 3.611989 3.610802 2.754417 3.634105 18 C 2.535089 6.260166 9.942392 4.323927 5.695559 19 C 6.535726 2.337101 2.342641 4.862627 4.317276 20 C 7.373145 4.107495 2.352134 4.144111 4.593594 21 C 5.819574 3.386872 5.775969 4.225324 1.341498 22 C 1.715363 6.011070 10.129101 5.047501 5.832007 23 C 7.479768 3.588312 1.340308 4.991882 4.852661 24 C 3.981170 7.641357 11.096622 5.128666 6.699704 25 C 7.008949 4.998158 6.173913 4.080077 2.086701 26 C 4.698798 8.731883 12.401523 6.498358 7.842397 27 C 4.972759 8.057004 11.024739 4.851496 6.790734 28 C 6.074040 10.006857 13.503222 7.428270 8.886878 29 C 6.290229 9.421841 12.245229 6.033805 7.970960 30 C 6.756127 10.315374 13.431262 7.227602 8.942928 31 C 8.189862 11.714271 14.696405 8.466615 10.204686 32 H 2.789596 2.388897 6.068033 3.304289 4.042033 33 H 3.266878 3.868571 7.410850 2.536360 2.078908 34 H 3.216432 2.282512 6.429528 3.350099 2.061162 35 H 4.400101 4.970331 6.903392 2.508305 5.191468 36 H 4.818931 3.955233 5.429825 3.119892 5.134191 37 H 3.892183 4.677712 7.063564 3.836410 5.915739 38 H 5.159661 4.537290 6.320797 0.973346 2.547339 39 H 6.418622 4.489401 4.494742 2.348035 3.910104 40 H 6.953081 2.580264 2.608275 5.832339 4.986289 41 H 8.325529 5.190411 2.590188 4.773601 5.424365 42 H 5.676757 2.968650 5.834138 4.872671 2.128624 43 H 2.451555 6.817860 11.089237 6.079591 6.629728 44 H 7.964964 5.997296 6.592039 4.683336 3.127457 45 H 4.424565 8.705438 12.639156 6.988554 8.072476 46 H 4.904313 7.432771 10.098190 3.922666 6.118321 47 H 6.775134 10.868895 14.499793 8.468434 9.800138 48 H 7.116328 9.899364 12.364270 6.201340 8.286094 6 7 8 9 10 6 N 0.000000 7 N 5.224819 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614704 10.958446 13.049581 0.000000 10 C 3.212566 2.969930 4.411972 10.373978 0.000000 11 C 2.488154 4.469115 5.834401 10.046553 1.555593 12 C 3.590212 2.427639 3.601583 10.458233 1.547724 13 C 4.647537 3.294168 4.151099 11.797246 1.531818 14 C 2.992287 5.402921 6.896099 10.062418 2.546721 15 C 1.296247 4.945919 6.476150 8.869245 2.534385 16 C 5.514492 4.082353 4.242851 12.910881 2.561648 17 C 5.450079 3.619734 4.526221 12.159815 2.551252 18 C 1.380626 6.098156 7.852304 6.862653 4.404753 19 C 6.839939 4.972623 4.702357 14.200876 3.854670 20 C 6.787330 4.588554 4.960751 13.510233 3.842387 21 C 6.100805 2.198877 1.322750 12.516145 3.526195 22 C 2.315742 6.492988 7.947631 7.761995 4.759994 23 C 7.360904 5.158268 5.022469 14.445683 4.320819 24 C 2.460519 6.874332 8.790657 5.387767 5.526448 25 C 6.532125 1.322009 1.355502 12.110843 4.072695 26 C 3.739736 8.072536 9.901633 4.831521 6.815101 27 C 2.841784 6.697666 8.795073 4.832428 5.588194 28 C 4.877889 8.964694 10.882473 3.509046 7.920827 29 C 4.226075 7.744844 9.882824 3.508934 6.889171 30 C 5.070862 8.817245 10.873004 2.595999 7.951745 31 C 6.474841 9.976670 12.058174 1.158023 9.281882 32 H 3.328665 4.933884 5.913596 10.941133 2.140853 33 H 3.033941 2.720949 4.204929 9.487096 2.159551 34 H 3.995564 3.302476 3.914497 11.065423 2.200595 35 H 2.751194 5.336744 7.093592 9.271118 2.809733 36 H 4.032199 5.491664 6.787353 11.024454 2.768889 37 H 3.215348 6.409057 7.848851 10.085317 3.494321 38 H 3.797864 2.055203 4.152962 9.740340 1.936726 39 H 5.212502 3.577054 4.908211 11.445815 2.724765 40 H 7.582951 5.776255 5.184085 15.051446 4.715227 41 H 7.523457 5.203273 5.605592 13.909321 4.717900 42 H 6.400230 3.226300 2.155050 13.071887 3.916540 43 H 3.358605 7.323512 8.675095 7.725175 5.770458 44 H 7.265475 2.101903 2.150913 12.360115 4.910859 45 H 4.092382 8.463928 10.135093 5.635985 7.100227 46 H 2.469282 5.932088 8.091525 5.651793 4.804712 47 H 5.842716 9.921822 11.777439 3.488639 8.902070 48 H 4.861388 7.892964 10.093914 3.487858 7.223511 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842078 4.493777 17 C 3.548180 3.661086 1.395485 3.583109 4.888552 18 C 3.670899 4.423691 5.880132 4.269739 2.216338 19 C 4.441379 4.372717 2.449588 4.855469 5.829069 20 C 4.722692 4.816543 2.436769 4.643050 6.144649 21 C 4.797896 2.528005 3.431177 6.003108 5.393368 22 C 3.914127 4.505156 6.161812 4.777069 2.434757 23 C 5.056729 5.074419 2.789001 5.162717 6.512452 24 C 4.939840 5.570884 7.019272 5.312007 3.585224 25 C 5.598236 3.473736 4.010471 6.515862 6.179952 26 C 6.159167 6.716623 8.316783 6.568940 4.720253 27 C 5.224677 5.822175 7.024042 5.364089 4.127373 28 C 7.354162 7.855872 9.422003 7.643042 5.971355 29 C 6.588026 7.103776 8.298213 6.631038 5.513023 30 C 7.537125 8.023614 9.412988 7.668830 6.301246 31 C 8.921038 9.361499 10.721546 8.980817 7.721405 32 H 1.095026 2.807072 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641987 34 H 2.721568 1.089888 2.897709 4.203726 3.032326 35 H 2.160379 4.171544 3.510877 1.090479 2.737330 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722553 38 H 3.227403 2.449602 2.686441 3.765759 3.750086 39 H 3.734345 3.917319 2.133453 3.576351 4.908109 40 H 5.159648 5.044413 3.426063 5.647468 6.479542 41 H 5.603596 5.735989 3.423553 5.339166 6.998869 42 H 4.941889 2.860905 3.751985 6.230095 5.527924 43 H 4.948929 5.362883 7.158449 5.825838 3.494338 44 H 6.457748 4.456823 4.797721 7.243022 7.037709 45 H 6.334165 6.887240 8.583450 6.863059 4.839214 46 H 4.580010 5.212677 6.172610 4.622326 3.727315 47 H 8.291480 8.764180 10.409949 8.611875 6.866469 48 H 7.059699 7.540672 8.549395 6.971619 6.150826 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633798 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401610 4.185911 6.868512 4.128909 4.805724 22 C 6.651423 7.246891 1.368359 8.006973 8.521082 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910266 7.745740 1.475051 9.257619 9.116918 25 C 4.533779 4.154360 7.383657 5.130485 4.786756 26 C 9.125244 9.106573 2.508085 10.486776 10.473632 27 C 8.098374 7.515912 2.484279 9.394690 8.888346 28 C 10.321116 10.100877 3.778925 11.674095 11.479344 29 C 9.421813 8.687402 3.763701 10.699796 10.047171 30 C 10.453326 9.913223 4.266678 11.770255 11.286022 31 C 11.807308 11.138923 5.704638 13.108806 12.500377 32 H 2.765816 3.845689 4.315067 3.985489 4.810480 33 H 4.123062 4.471050 3.658264 5.449168 5.722679 34 H 2.942116 4.210394 4.678864 4.230088 5.210259 35 H 4.552816 3.775093 4.070737 5.569221 4.934512 36 H 3.383043 2.957972 5.335180 4.158133 3.802926 37 H 4.575420 4.589121 4.290359 5.533034 5.540162 38 H 3.962982 2.852508 4.917318 5.013081 4.166518 39 H 3.354955 1.083641 6.547194 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334878 4.694048 7.093362 3.997062 5.205317 43 H 7.566880 8.281937 2.213607 8.913891 9.544527 44 H 5.408046 4.673725 8.124526 5.877137 5.189409 45 H 9.248796 9.498299 2.735454 10.613622 10.840184 46 H 7.329468 6.550639 2.673134 8.580907 7.912124 47 H 11.257265 11.134364 4.655281 12.619159 12.511500 48 H 9.760944 8.771226 4.633783 10.983285 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836456 0.000000 23 C 4.756833 8.825570 0.000000 24 C 7.932641 2.536753 9.768172 0.000000 25 C 2.091380 7.701584 5.218130 8.161545 0.000000 26 C 9.016700 3.022854 11.071970 1.401331 9.327193 27 C 8.097673 3.766670 9.713783 1.400830 7.978364 28 C 10.092655 4.404631 12.174694 2.421930 10.200919 29 C 9.278225 4.948044 10.948608 2.421955 8.979459 30 C 10.209939 5.203193 12.118237 2.791768 10.042127 31 C 11.472114 6.616979 13.395284 4.229744 11.160852 32 H 4.769927 4.230656 4.837875 5.697189 5.924889 33 H 3.245927 3.816542 6.102170 4.690349 3.888579 34 H 2.642887 4.443039 5.188466 5.969769 4.134628 35 H 6.321174 4.869409 5.695649 4.862486 6.510631 36 H 5.984913 5.798555 4.303497 6.374880 6.461497 37 H 6.875313 4.678239 5.931024 5.331023 7.535744 38 H 3.771050 5.621919 5.057835 5.622016 3.251379 39 H 4.681307 7.217051 3.372359 7.354223 4.239350 40 H 4.580766 8.523519 2.163012 9.986184 5.828816 41 H 5.642748 9.388621 2.141469 9.781380 5.301395 42 H 1.081183 6.860281 4.882320 8.271635 3.152296 43 H 7.556076 1.079913 9.796084 2.941714 8.487500 44 H 3.135697 8.551168 5.751600 8.773858 1.080495 45 H 9.161778 2.727315 11.317067 2.161938 9.694217 46 H 7.452004 4.030735 8.802831 2.146602 7.216307 47 H 10.967346 5.068593 13.169413 3.406316 11.137911 48 H 9.607109 5.890271 11.100387 3.406658 9.083214 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791361 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805633 6.152148 8.075708 7.531154 8.391603 33 H 5.791029 4.968462 6.890055 6.212661 7.070266 34 H 7.000900 6.436840 8.233041 7.758019 8.565579 35 H 6.182755 4.661316 7.123060 5.844589 6.977071 36 H 7.650644 6.348535 8.708084 7.583939 8.677960 37 H 6.461585 5.534701 7.555143 6.775385 7.690782 38 H 6.961091 5.265379 7.823528 6.355120 7.558992 39 H 8.745042 6.945284 9.631417 8.024842 9.310727 40 H 11.157122 10.229985 12.392812 11.561924 12.577257 41 H 11.162614 9.422462 12.094656 10.502275 11.793804 42 H 9.285918 8.598119 10.441537 9.833397 10.689195 43 H 2.916440 4.304134 4.247117 5.302365 5.277104 44 H 9.946202 8.446673 10.719092 9.338769 10.440341 45 H 1.084519 3.404000 2.134006 3.875263 3.386172 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084103 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395799 3.329844 0.000000 34 H 9.944213 2.562704 1.782589 0.000000 35 H 8.225658 3.061660 4.268071 4.699098 0.000000 36 H 9.962464 2.502749 4.747442 4.522412 1.777525 37 H 9.003388 2.488263 4.908819 4.831631 1.774765 38 H 8.739344 4.038688 2.567071 3.506803 3.449899 39 H 10.467712 4.299863 4.513672 4.670839 3.444433 40 H 13.942300 4.520553 6.127526 4.696457 6.455544 41 H 12.944064 5.784570 6.577345 6.217748 5.485596 42 H 11.998093 4.678524 3.636782 2.534847 6.707022 43 H 6.619215 5.166830 4.631545 5.204881 5.932003 44 H 11.470918 6.865015 4.778156 5.186413 7.124652 45 H 4.587411 6.826068 5.996237 7.005341 6.638199 46 H 4.600930 5.591847 4.464334 5.936655 3.820905 47 H 2.674192 8.951245 7.785120 9.073368 8.137794 48 H 2.673170 8.067482 6.698001 8.297762 6.073039 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962852 4.800757 0.000000 39 H 3.093377 4.631355 2.391057 0.000000 40 H 4.977881 6.202304 5.988735 4.955757 0.000000 41 H 4.459619 6.229428 4.725963 2.502006 4.297544 42 H 6.205853 6.991684 4.582255 5.346727 4.211685 43 H 6.842896 5.655457 6.600204 8.272008 9.364262 44 H 7.148126 8.296831 3.768511 4.600401 6.604091 45 H 7.950532 6.661243 7.481549 9.248920 11.196145 46 H 5.532197 4.945235 4.343677 5.923233 9.467836 47 H 9.688461 8.460696 8.857963 10.691087 13.300761 48 H 7.839292 7.199120 6.447308 8.003399 11.901974 41 42 43 44 45 41 H 0.000000 42 H 6.128465 0.000000 43 H 10.430953 7.511366 0.000000 44 H 5.504425 4.168696 9.340390 0.000000 45 H 11.600741 9.309199 2.267617 10.392530 0.000000 46 H 8.400491 8.019816 4.773692 7.653031 4.295278 47 H 13.147831 11.269440 4.703307 11.666566 2.461432 48 H 10.446690 10.252840 6.322208 9.327974 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894057 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7545303052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 494 439. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000949 -0.000003050 -0.000001947 2 9 0.000000528 -0.000002408 -0.000000239 3 9 -0.000000319 0.000001274 0.000000500 4 8 -0.000000225 0.000001422 0.000000689 5 7 0.000000195 -0.000001149 0.000003383 6 7 0.000000252 0.000000056 -0.000001730 7 7 -0.000000220 0.000000447 0.000004253 8 7 0.000000019 -0.000001315 0.000005372 9 7 -0.000000505 0.000002755 -0.000000946 10 6 -0.000000376 0.000000044 0.000000111 11 6 0.000000174 -0.000000431 -0.000001661 12 6 0.000000093 -0.000001490 0.000001488 13 6 -0.000000089 0.000000253 0.000000396 14 6 -0.000000042 0.000001122 -0.000002699 15 6 0.000000061 -0.000001321 -0.000001507 16 6 0.000000188 -0.000000810 -0.000000187 17 6 -0.000000178 0.000001864 0.000000863 18 6 0.000000475 -0.000001178 -0.000001286 19 6 0.000000299 -0.000000614 0.000000352 20 6 -0.000000442 0.000002288 0.000000579 21 6 -0.000000061 -0.000002055 0.000003578 22 6 0.000000537 -0.000002844 -0.000002098 23 6 -0.000000353 0.000000962 0.000000475 24 6 0.000000050 -0.000000309 -0.000001519 25 6 -0.000000491 0.000000034 0.000004858 26 6 0.000000356 -0.000001113 -0.000001893 27 6 -0.000000101 0.000001292 -0.000000989 28 6 0.000000229 -0.000000316 -0.000001792 29 6 -0.000000390 0.000002126 -0.000000966 30 6 -0.000000317 0.000001231 -0.000001117 31 6 -0.000000183 0.000002108 -0.000001101 32 1 0.000000378 -0.000001423 -0.000001920 33 1 0.000000235 -0.000001452 0.000001550 34 1 0.000000478 -0.000002528 0.000001013 35 1 -0.000000227 0.000001991 -0.000002430 36 1 -0.000000114 0.000001492 -0.000002731 37 1 0.000000126 0.000000627 -0.000004019 38 1 -0.000000390 0.000001520 0.000001826 39 1 -0.000000678 0.000002909 0.000000733 40 1 0.000000250 -0.000001598 -0.000000071 41 1 -0.000000732 0.000003495 0.000000857 42 1 0.000000462 -0.000003155 0.000003368 43 1 0.000000737 -0.000003780 -0.000002050 44 1 -0.000000577 0.000001055 0.000006172 45 1 0.000000608 -0.000002356 -0.000002311 46 1 -0.000000347 0.000001941 -0.000000729 47 1 0.000000281 -0.000000968 -0.000002060 48 1 -0.000000603 0.000003354 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001696 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 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= -3.50D-11 DEPred=-1.77D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-8.13109718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29815 0.70185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 -0.00000 0.00000 2.53506 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60900 0.00000 0.00000 -0.00000 0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 -0.00000 -0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 R22 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 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-0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 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 0.000019 0.000004 NO Predicted change in Energy=-3.160056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551642 2.612941 2 9 0 -3.555102 -0.922805 1.741025 3 9 0 -6.939256 -0.986359 -1.489689 4 8 0 -0.783664 0.305892 -1.222786 5 7 0 -2.202664 2.004555 0.783884 6 7 0 1.568932 -1.037418 0.238785 7 7 0 -1.993814 2.742331 -0.326056 8 7 0 -3.828341 3.466545 0.764705 9 7 0 8.696020 0.782056 -1.730437 10 6 0 -1.506525 -0.179908 -0.117326 11 6 0 -0.867713 -1.538434 0.290345 12 6 0 -1.386797 0.833846 1.046039 13 6 0 -2.976341 -0.397640 -0.489752 14 6 0 -0.783183 -2.491326 -0.904671 15 6 0 0.498403 -1.350264 0.899354 16 6 0 -3.934560 -0.763544 0.453688 17 6 0 -3.420676 -0.238478 -1.802996 18 6 0 2.668656 -0.933047 1.066941 19 6 0 -5.270123 -0.967443 0.153967 20 6 0 -4.752582 -0.434110 -2.157530 21 6 0 -3.305242 2.438829 1.412651 22 6 0 2.415551 -1.174316 2.389867 23 6 0 -5.652260 -0.795312 -1.167868 24 6 0 3.973395 -0.574187 0.479872 25 6 0 -2.992461 3.607962 -0.292977 26 6 0 5.157652 -0.666701 1.223314 27 6 0 4.033518 -0.131354 -0.847761 28 6 0 6.374797 -0.316736 0.660794 29 6 0 5.246252 0.219617 -1.421595 30 6 0 6.420271 0.128630 -0.665910 31 6 0 7.680872 0.490569 -1.255539 32 1 0 -1.519940 -1.970046 1.056760 33 1 0 -0.342303 1.143737 1.130155 34 1 0 -1.717415 0.407347 1.992953 35 1 0 -0.124241 -2.073192 -1.666316 36 1 0 -1.773020 -2.650719 -1.338316 37 1 0 -0.383649 -3.455793 -0.584230 38 1 0 -1.025754 1.241039 -1.342348 39 1 0 -2.695441 0.037626 -2.559356 40 1 0 -5.980279 -1.247163 0.921834 41 1 0 -5.094470 -0.311564 -3.178029 42 1 0 -3.673157 1.985864 2.322826 43 1 0 3.094753 -1.143876 3.228896 44 1 0 -3.114150 4.364725 -1.054534 45 1 0 5.135037 -1.025908 2.246369 46 1 0 3.116495 -0.064074 -1.421024 47 1 0 7.289152 -0.391514 1.238411 48 1 0 5.289829 0.564514 -2.448555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444220 0.000000 3 F 8.739886 4.679107 0.000000 4 O 4.531811 4.239663 6.295432 0.000000 5 N 4.975180 3.363725 6.045660 2.987598 0.000000 6 N 2.561260 5.340935 8.682137 3.078211 4.876031 7 N 5.885885 4.488170 6.301950 2.864407 1.349036 8 N 7.044487 4.504915 5.881194 4.817667 2.186460 9 N 9.345423 12.847085 15.736808 9.505202 11.251562 10 C 3.802655 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387083 3.818174 12 C 3.569621 2.875827 6.369683 2.406257 1.450836 13 C 4.989719 2.363710 4.129305 2.416636 2.826883 14 C 3.953376 4.140471 6.364308 2.815248 5.007903 15 C 1.744671 4.161975 7.820405 2.981615 4.308586 16 C 5.224510 1.351514 3.585325 3.725910 3.281900 17 C 6.219247 3.611989 3.610803 2.754417 3.634102 18 C 2.535090 6.260165 9.942393 4.323926 5.695559 19 C 6.535726 2.337101 2.342641 4.862627 4.317276 20 C 7.373146 4.107494 2.352134 4.144111 4.593591 21 C 5.819577 3.386864 5.775946 4.225317 1.341499 22 C 1.715363 6.011069 10.129101 5.047500 5.832008 23 C 7.479769 3.588312 1.340308 4.991883 4.852659 24 C 3.981170 7.641356 11.096622 5.128665 6.699705 25 C 7.008949 4.998158 6.173904 4.080073 2.086701 26 C 4.698798 8.731878 12.401522 6.498352 7.842383 27 C 4.972760 8.057007 11.024739 4.851502 6.790754 28 C 6.074040 10.006854 13.503221 7.428264 8.886866 29 C 6.290230 9.421844 12.245229 6.033810 7.970979 30 C 6.756128 10.315374 13.431262 7.227602 8.942932 31 C 8.189863 11.714271 14.696404 8.466614 10.204690 32 H 2.789596 2.388894 6.068033 3.304289 4.042033 33 H 3.266878 3.868571 7.410849 2.536359 2.078908 34 H 3.216433 2.282513 6.429528 3.350099 2.061162 35 H 4.400101 4.970329 6.903393 2.508305 5.191468 36 H 4.818932 3.955230 5.429826 3.119891 5.134190 37 H 3.892184 4.677708 7.063564 3.836410 5.915738 38 H 5.159659 4.537291 6.320800 0.973346 2.547339 39 H 6.418624 4.489401 4.494742 2.348036 3.910101 40 H 6.953081 2.580264 2.608275 5.832340 4.986289 41 H 8.325530 5.190410 2.590189 4.773602 5.424362 42 H 5.676762 2.968634 5.834105 4.872663 2.128624 43 H 2.451554 6.817859 11.089238 6.079591 6.629731 44 H 7.964964 5.997297 6.592033 4.683332 3.127457 45 H 4.424565 8.705431 12.639156 6.988545 8.072450 46 H 4.904315 7.432778 10.098191 3.922680 6.118358 47 H 6.775134 10.868889 14.499792 8.468426 9.800119 48 H 7.116330 9.899369 12.364270 6.201348 8.286124 6 7 8 9 10 6 N 0.000000 7 N 5.224817 0.000000 8 N 7.049314 2.253827 0.000000 9 N 7.614703 10.958445 13.049592 0.000000 10 C 3.212565 2.969933 4.411964 10.373979 0.000000 11 C 2.488154 4.469117 5.834394 10.046552 1.555593 12 C 3.590212 2.427639 3.601582 10.458236 1.547724 13 C 4.647536 3.294173 4.151084 11.797246 1.531818 14 C 2.992287 5.402924 6.896088 10.062415 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534385 16 C 5.514491 4.082359 4.242837 12.910880 2.561648 17 C 5.450079 3.619739 4.526199 12.159814 2.551252 18 C 1.380626 6.098153 7.852307 6.862654 4.404753 19 C 6.839939 4.972630 4.702338 14.200876 3.854670 20 C 6.787330 4.588559 4.960725 13.510232 3.842387 21 C 6.100805 2.198877 1.322750 12.516157 3.526187 22 C 2.315741 6.492986 7.947637 7.761997 4.759994 23 C 7.360904 5.158275 5.022444 14.445682 4.320819 24 C 2.460518 6.874329 8.790662 5.387768 5.526449 25 C 6.532123 1.322009 1.355502 12.110847 4.072691 26 C 3.739738 8.072516 9.901622 4.831521 6.815097 27 C 2.841781 6.697684 8.795098 4.832428 5.588199 28 C 4.877890 8.964676 10.882465 3.509046 7.920823 29 C 4.226072 7.744860 9.882849 3.508934 6.889176 30 C 5.070862 8.817243 10.873013 2.596000 7.951745 31 C 6.474841 9.976669 12.058184 1.158023 9.281882 32 H 3.328665 4.933887 5.913589 10.941132 2.140853 33 H 3.033941 2.720945 4.204932 9.487101 2.159551 34 H 3.995564 3.302476 3.914498 11.065427 2.200595 35 H 2.751194 5.336746 7.093582 9.271114 2.809734 36 H 4.032199 5.491668 6.787339 11.024450 2.768889 37 H 3.215349 6.409059 7.848841 10.085314 3.494320 38 H 3.797860 2.055205 4.152956 9.740338 1.936726 39 H 5.212503 3.577057 4.908190 11.445814 2.724766 40 H 7.582951 5.776262 5.184069 15.051446 4.715227 41 H 7.523457 5.203277 5.605564 13.909319 4.717900 42 H 6.400231 3.226300 2.155050 13.071902 3.916530 43 H 3.358605 7.323510 8.675105 7.725179 5.770459 44 H 7.265472 2.101903 2.150913 12.360117 4.910856 45 H 4.092387 8.463895 10.135069 5.635984 7.100220 46 H 2.469275 5.932126 8.091566 5.651793 4.804723 47 H 5.842719 9.921794 11.777422 3.488639 8.902064 48 H 4.861384 7.892994 10.093952 3.487858 7.223519 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060330 0.000000 15 C 1.507505 2.888915 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842076 4.493776 17 C 3.548181 3.661085 1.395485 3.583111 4.888553 18 C 3.670899 4.423691 5.880132 4.269739 2.216338 19 C 4.441379 4.372717 2.449588 4.855468 5.829069 20 C 4.722693 4.816542 2.436769 4.643051 6.144650 21 C 4.797889 2.528004 3.431162 6.003098 5.393367 22 C 3.914127 4.505157 6.161812 4.777069 2.434757 23 C 5.056729 5.074418 2.789001 5.162718 6.512453 24 C 4.939840 5.570885 7.019272 5.312007 3.585224 25 C 5.598233 3.473736 4.010465 6.515857 6.179950 26 C 6.159169 6.716612 8.316780 6.568949 4.720255 27 C 5.224674 5.822190 7.024045 5.364076 4.127371 28 C 7.354164 7.855864 9.422000 7.643049 5.971356 29 C 6.588023 7.103790 8.298216 6.631026 5.513021 30 C 7.537124 8.023616 9.412987 7.668828 6.301246 31 C 8.921038 9.361502 10.721546 8.980814 7.721405 32 H 1.095026 2.807072 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641987 34 H 2.721568 1.089888 2.897709 4.203726 3.032327 35 H 2.160379 4.171544 3.510876 1.090479 2.737330 36 H 2.170091 4.239871 2.691544 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765760 3.750084 39 H 3.734347 3.917318 2.133453 3.576355 4.908111 40 H 5.159647 5.044413 3.426063 5.647466 6.479542 41 H 5.603598 5.735987 3.423553 5.339169 6.998870 42 H 4.941880 2.860905 3.751965 6.230081 5.527923 43 H 4.948928 5.362885 7.158449 5.825837 3.494337 44 H 6.457745 4.456822 4.797718 7.243018 7.037707 45 H 6.334171 6.887220 8.583446 6.863077 4.839218 46 H 4.580004 5.212706 6.172616 4.622300 3.727311 47 H 8.291483 8.764166 10.409944 8.611887 6.866471 48 H 7.059694 7.540694 8.549399 6.971600 6.150824 16 17 18 19 20 16 C 0.000000 17 C 2.373267 0.000000 18 C 6.633798 6.767491 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401594 4.185891 6.868516 4.128890 4.805701 22 C 6.651423 7.246892 1.368359 8.006973 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910266 7.745740 1.475051 9.257618 9.116918 25 C 4.533775 4.154350 7.383657 5.130480 4.786745 26 C 9.125241 9.106571 2.508085 10.486774 10.473631 27 C 8.098376 7.515914 2.484279 9.394692 8.888347 28 C 10.321113 10.100875 3.778925 11.674093 11.479342 29 C 9.421816 8.687403 3.763701 10.699797 10.047171 30 C 10.453325 9.913222 4.266679 11.770255 11.286021 31 C 11.807308 11.138922 5.704639 13.108805 12.500376 32 H 2.765815 3.845690 4.315068 3.985488 4.810482 33 H 4.123062 4.471049 3.658265 5.449168 5.722678 34 H 2.942117 4.210394 4.678865 4.230088 5.210258 35 H 4.552815 3.775095 4.070736 5.569220 4.934514 36 H 3.383041 2.957974 5.335180 4.158132 3.802928 37 H 4.575418 4.589122 4.290360 5.533032 5.540164 38 H 3.962984 2.852510 4.917315 5.013084 4.166520 39 H 3.354955 1.083641 6.547196 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869732 3.400475 1.083201 42 H 3.334854 4.694023 7.093369 3.997033 5.205288 43 H 7.566880 8.281938 2.213608 8.913891 9.544528 44 H 5.408045 4.673717 8.124524 5.877135 5.189401 45 H 9.248791 9.498297 2.735455 10.613620 10.840183 46 H 7.329474 6.550643 2.673134 8.580911 7.912126 47 H 11.257260 11.134361 4.655281 12.619156 12.511498 48 H 9.760948 8.771228 4.633783 10.983287 10.096137 21 22 23 24 25 21 C 0.000000 22 C 6.836463 0.000000 23 C 4.756810 8.825571 0.000000 24 C 7.932648 2.536753 9.768172 0.000000 25 C 2.091380 7.701586 5.218121 8.161545 0.000000 26 C 9.016692 3.022853 11.071969 1.401331 9.327177 27 C 8.097697 3.766673 9.713784 1.400830 7.978386 28 C 10.092650 4.404631 12.174693 2.421930 10.200905 29 C 9.278249 4.948047 10.948609 2.421955 8.979480 30 C 10.209948 5.203195 12.118236 2.791768 10.042130 31 C 11.472125 6.616981 13.395283 4.229745 11.160856 32 H 4.769920 4.230656 4.837875 5.697189 5.924886 33 H 3.245932 3.816543 6.102169 4.690350 3.888579 34 H 2.642889 4.443040 5.188466 5.969770 4.134628 35 H 6.321166 4.869408 5.695650 4.862485 6.510626 36 H 5.984900 5.798555 4.303498 6.374879 6.461491 37 H 6.875304 4.678238 5.931025 5.331023 7.535739 38 H 3.771045 5.621917 5.057838 5.622013 3.251375 39 H 4.681289 7.217052 3.372359 7.354223 4.239338 40 H 4.580749 8.523520 2.163012 9.986184 5.828813 41 H 5.642725 9.388622 2.141469 9.781380 5.301382 42 H 1.081183 6.860291 4.882288 8.271645 3.152297 43 H 7.556087 1.079913 9.796084 2.941716 8.487504 44 H 3.135697 8.551168 5.751594 8.773857 1.080495 45 H 9.161757 2.727311 11.317066 2.161938 9.694187 46 H 7.452043 4.030739 8.802833 2.146602 7.216348 47 H 10.967332 5.068591 13.169411 3.406316 11.137887 48 H 9.607144 5.890275 11.100388 3.406658 9.083250 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407749 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805636 6.152145 8.075711 7.531151 8.391603 33 H 5.791016 4.968482 6.890045 6.212679 7.070269 34 H 7.000891 6.436854 8.233034 7.758031 8.565581 35 H 6.182764 4.661301 7.123066 5.844575 6.977067 36 H 7.650653 6.348522 8.708090 7.583927 8.677957 37 H 6.461600 5.534683 7.555155 6.775368 7.690780 38 H 6.961078 5.265388 7.823516 6.355128 7.558990 39 H 8.745041 6.945286 9.631415 8.024843 9.310727 40 H 11.157120 10.229987 12.392810 11.561925 12.577257 41 H 11.162614 9.422462 12.094655 10.502274 11.793803 42 H 9.285915 8.598144 10.441537 9.833422 10.689208 43 H 2.916437 4.304139 4.247117 5.302371 5.277108 44 H 9.946183 8.446694 10.719074 9.338789 10.440342 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395803 3.329844 0.000000 34 H 9.944216 2.562704 1.782589 0.000000 35 H 8.225655 3.061660 4.268071 4.699098 0.000000 36 H 9.962461 2.502750 4.747442 4.522412 1.777525 37 H 9.003385 2.488263 4.908820 4.831631 1.774765 38 H 8.739341 4.038688 2.567069 3.506803 3.449899 39 H 10.467711 4.299866 4.513671 4.670839 3.444436 40 H 13.942300 4.520552 6.127526 4.696457 6.455543 41 H 12.944063 5.784572 6.577343 6.217747 5.485599 42 H 11.998107 4.678514 3.636789 2.534849 6.707011 43 H 6.619219 5.166829 4.631548 5.204884 5.932002 44 H 11.470920 6.865012 4.778155 5.186413 7.124648 45 H 4.587411 6.826075 5.996211 7.005323 6.638216 46 H 4.600929 5.591840 4.464371 5.936680 3.820876 47 H 2.674192 8.951249 7.785102 9.073355 8.137805 48 H 2.673171 8.067477 6.698028 8.297781 6.073018 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962853 4.800758 0.000000 39 H 3.093380 4.631359 2.391059 0.000000 40 H 4.977879 6.202302 5.988738 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502006 4.297544 42 H 6.205835 6.991672 4.582249 5.346705 4.211657 43 H 6.842895 5.655456 6.600202 8.272010 9.364262 44 H 7.148121 8.296827 3.768508 4.600391 6.604091 45 H 7.950549 6.661272 7.481530 9.248918 11.196143 46 H 5.532173 4.945200 4.343701 5.923237 9.467840 47 H 9.688472 8.460716 8.857946 10.691085 13.300758 48 H 7.839273 7.199093 6.447323 8.003401 11.901976 41 42 43 44 45 41 H 0.000000 42 H 6.128435 0.000000 43 H 10.430954 7.511381 0.000000 44 H 5.504414 4.168696 9.340393 0.000000 45 H 11.600742 9.309184 2.267606 10.392497 0.000000 46 H 8.400492 8.019853 4.773700 7.653073 4.295278 47 H 13.147830 11.269432 4.703303 11.666538 2.461431 48 H 10.446690 10.252875 6.322215 9.328010 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894062 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549507659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1536 403. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000829 -0.000003229 -0.000001985 2 9 0.000000497 -0.000002424 -0.000000174 3 9 -0.000000251 0.000001281 0.000000519 4 8 -0.000000302 0.000001432 0.000000693 5 7 0.000000161 -0.000001130 0.000003176 6 7 0.000000162 -0.000000155 -0.000001599 7 7 -0.000000439 0.000000185 0.000003990 8 7 -0.000000217 -0.000001416 0.000005174 9 7 -0.000000470 0.000002758 -0.000000960 10 6 -0.000000149 0.000000049 0.000000171 11 6 0.000000205 -0.000000436 -0.000001596 12 6 0.000000141 -0.000001445 0.000001474 13 6 -0.000000011 0.000000327 0.000000342 14 6 -0.000000020 0.000001060 -0.000002726 15 6 0.000000186 -0.000001117 -0.000001582 16 6 0.000000131 -0.000000856 -0.000000029 17 6 -0.000000348 0.000001897 0.000000670 18 6 0.000000429 -0.000001186 -0.000001523 19 6 0.000000177 -0.000000613 0.000000241 20 6 -0.000000450 0.000002265 0.000000653 21 6 0.000000122 -0.000001936 0.000003818 22 6 0.000000558 -0.000002703 -0.000001982 23 6 -0.000000308 0.000000982 0.000000414 24 6 0.000000126 -0.000000323 -0.000001510 25 6 -0.000000165 0.000000265 0.000005195 26 6 0.000000335 -0.000001117 -0.000001920 27 6 -0.000000121 0.000001324 -0.000001001 28 6 0.000000193 -0.000000334 -0.000001812 29 6 -0.000000350 0.000002117 -0.000000872 30 6 -0.000000222 0.000001264 -0.000001204 31 6 -0.000000336 0.000002083 -0.000001036 32 1 0.000000398 -0.000001423 -0.000001937 33 1 0.000000182 -0.000001445 0.000001563 34 1 0.000000454 -0.000002561 0.000001017 35 1 -0.000000231 0.000002001 -0.000002413 36 1 -0.000000121 0.000001485 -0.000002730 37 1 0.000000121 0.000000646 -0.000004029 38 1 -0.000000418 0.000001518 0.000001854 39 1 -0.000000624 0.000002911 0.000000758 40 1 0.000000279 -0.000001598 -0.000000049 41 1 -0.000000718 0.000003485 0.000000897 42 1 0.000000426 -0.000003148 0.000003391 43 1 0.000000801 -0.000003744 -0.000002005 44 1 -0.000000595 0.000001041 0.000006166 45 1 0.000000605 -0.000002380 -0.000002319 46 1 -0.000000338 0.000001957 -0.000000706 47 1 0.000000298 -0.000000988 -0.000002061 48 1 -0.000000613 0.000003374 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000028 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= 2.00D-11 DEPred=-3.16D-11 R=-6.33D-01 Trust test=-6.33D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.25839366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 -0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56105 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 0.00000 0.00000 1.87589 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26362 A6 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 -0.00000 -0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 0.00000 0.00000 1.88201 A21 1.92752 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0.00000 -0.00000 -0.00000 2.10973 A59 2.25214 0.00000 0.00000 0.00000 0.00000 2.25214 A60 2.06667 0.00000 0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A62 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A63 2.11801 0.00000 0.00000 0.00000 0.00000 2.11801 A64 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A65 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 -0.00000 0.00000 -0.00000 -0.00000 2.00098 A67 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A68 2.15746 0.00000 0.00000 -0.00000 -0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A71 2.07702 -0.00000 0.00000 -0.00000 -0.00000 2.07702 A72 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A73 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A74 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A79 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A84 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A85 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D3 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12655 -0.00000 0.00000 0.00000 0.00000 3.12655 D5 -2.89926 -0.00000 0.00000 0.00000 0.00000 -2.89925 D6 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82039 D7 1.30180 -0.00000 0.00000 0.00000 0.00000 1.30180 D8 3.02893 -0.00000 0.00000 -0.00001 -0.00001 3.02893 D9 0.01409 0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02002 -0.00000 0.00000 -0.00001 -0.00001 -1.02003 D11 1.05718 -0.00000 0.00000 -0.00001 -0.00001 1.05718 D12 3.12665 -0.00000 0.00000 -0.00001 -0.00001 3.12665 D13 1.96620 -0.00000 0.00000 -0.00002 -0.00002 1.96619 D14 -2.23978 -0.00000 0.00000 -0.00002 -0.00002 -2.23979 D15 -0.17031 -0.00000 0.00000 -0.00002 -0.00002 -0.17033 D16 -0.01991 0.00000 0.00000 -0.00000 -0.00000 -0.01991 D17 3.12876 -0.00000 0.00000 -0.00000 -0.00000 3.12876 D18 -3.01903 0.00000 0.00000 0.00001 0.00001 -3.01902 D19 0.12964 0.00000 0.00000 0.00001 0.00001 0.12966 D20 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D21 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D22 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D25 3.13225 0.00000 0.00000 -0.00000 -0.00000 3.13225 D26 0.01606 -0.00000 0.00000 -0.00000 -0.00000 0.01606 D27 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 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1.25954 -0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04227 D49 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D50 1.18266 0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95756 0.00000 0.00000 -0.00000 -0.00000 -1.95756 D52 -0.93614 0.00000 0.00000 0.00000 0.00000 -0.93614 D53 2.20682 -0.00000 0.00000 -0.00000 -0.00000 2.20682 D54 1.10635 0.00000 0.00000 0.00000 0.00000 1.10635 D55 -0.99474 0.00000 0.00000 0.00000 0.00000 -0.99474 D56 -3.08719 0.00000 0.00000 0.00000 0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 0.00000 0.00000 -1.06254 D58 3.11955 -0.00000 0.00000 0.00000 0.00000 3.11956 D59 1.02711 -0.00000 0.00000 0.00000 0.00000 1.02711 D60 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D61 1.05355 0.00000 0.00000 0.00000 0.00000 1.05355 D62 -1.03890 0.00000 0.00000 0.00000 0.00000 -1.03890 D63 1.86195 0.00000 0.00000 0.00000 0.00000 1.86195 D64 -1.28270 0.00000 0.00000 0.00000 0.00000 -1.28269 D65 -2.25687 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02123 D103 0.00809 0.00000 0.00000 -0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 0.00000 -0.00000 -0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D108 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D121 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 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 0.000008 0.000004 NO Predicted change in Energy=-3.762104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551649 2.612942 2 9 0 -3.555103 -0.922804 1.741025 3 9 0 -6.939254 -0.986347 -1.489691 4 8 0 -0.783661 0.305893 -1.222782 5 7 0 -2.202662 2.004555 0.783889 6 7 0 1.568932 -1.037420 0.238787 7 7 0 -1.993806 2.742335 -0.326048 8 7 0 -3.828352 3.466531 0.764695 9 7 0 8.696016 0.782061 -1.730441 10 6 0 -1.506524 -0.179908 -0.117323 11 6 0 -0.867713 -1.538435 0.290347 12 6 0 -1.386795 0.833845 1.046043 13 6 0 -2.976339 -0.397638 -0.489750 14 6 0 -0.783184 -2.491326 -0.904669 15 6 0 0.498404 -1.350267 0.899356 16 6 0 -3.934560 -0.763541 0.453688 17 6 0 -3.420672 -0.238473 -1.802995 18 6 0 2.668657 -0.933050 1.066941 19 6 0 -5.270123 -0.967437 0.153966 20 6 0 -4.752579 -0.434102 -2.157530 21 6 0 -3.305251 2.438817 1.412644 22 6 0 2.415552 -1.174321 2.389867 23 6 0 -5.652258 -0.795304 -1.167870 24 6 0 3.973396 -0.574188 0.479871 25 6 0 -2.992461 3.607957 -0.292977 26 6 0 5.157652 -0.666692 1.223316 27 6 0 4.033518 -0.131364 -0.847764 28 6 0 6.374796 -0.316726 0.660794 29 6 0 5.246251 0.219608 -1.421600 30 6 0 6.420270 0.128631 -0.665913 31 6 0 7.680869 0.490572 -1.255542 32 1 0 -1.519940 -1.970046 1.056763 33 1 0 -0.342301 1.143736 1.130159 34 1 0 -1.717413 0.407346 1.992957 35 1 0 -0.124242 -2.073192 -1.666314 36 1 0 -1.773022 -2.650718 -1.338314 37 1 0 -0.383652 -3.455794 -0.584229 38 1 0 -1.025749 1.241040 -1.342342 39 1 0 -2.695436 0.037631 -2.559354 40 1 0 -5.980281 -1.247156 0.921832 41 1 0 -5.094465 -0.311554 -3.178029 42 1 0 -3.673172 1.985847 2.322814 43 1 0 3.094755 -1.143883 3.228896 44 1 0 -3.114147 4.364722 -1.054534 45 1 0 5.135038 -1.025891 2.246374 46 1 0 3.116495 -0.064092 -1.421029 47 1 0 7.289150 -0.391495 1.238413 48 1 0 5.289828 0.564497 -2.448562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444224 0.000000 3 F 8.739889 4.679107 0.000000 4 O 4.531810 4.239663 6.295431 0.000000 5 N 4.975184 3.363724 6.045657 2.987598 0.000000 6 N 2.561260 5.340936 8.682136 3.078208 4.876030 7 N 5.885887 4.488171 6.301952 2.864408 1.349036 8 N 7.044493 4.504902 5.881164 4.817659 2.186460 9 N 9.345423 12.847084 15.736801 9.505195 11.251557 10 C 3.802656 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115371 6.351138 2.387083 3.818173 12 C 3.569624 2.875826 6.369683 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140470 6.364308 2.815249 5.007902 15 C 1.744671 4.161977 7.820406 2.981614 4.308586 16 C 5.224514 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260167 9.942393 4.323923 5.695559 19 C 6.535730 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593589 21 C 5.819584 3.386851 5.775923 4.225311 1.341499 22 C 1.715363 6.011072 10.129103 5.047498 5.832009 23 C 7.479772 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641357 11.096620 5.128660 6.699704 25 C 7.008952 4.998153 6.173892 4.080069 2.086701 26 C 4.698799 8.731879 12.401521 6.498347 7.842377 27 C 4.972760 8.057008 11.024735 4.851499 6.790757 28 C 6.074041 10.006854 13.503219 7.428258 8.886860 29 C 6.290230 9.421844 12.245224 6.033806 7.970980 30 C 6.756128 10.315374 13.431257 7.227596 8.942928 31 C 8.189863 11.714270 14.696399 8.466608 10.204686 32 H 2.789596 2.388895 6.068036 3.304289 4.042032 33 H 3.266882 3.868572 7.410848 2.536358 2.078907 34 H 3.216436 2.282515 6.429530 3.350099 2.061162 35 H 4.400100 4.970328 6.903392 2.508306 5.191469 36 H 4.818931 3.955228 5.429825 3.119892 5.134189 37 H 3.892182 4.677708 7.063565 3.836411 5.915738 38 H 5.159659 4.537291 6.320800 0.973346 2.547339 39 H 6.418624 4.489401 4.494742 2.348036 3.910100 40 H 6.953087 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424360 42 H 5.676770 2.968615 5.834075 4.872655 2.128624 43 H 2.451553 6.817863 11.089239 6.079588 6.629732 44 H 7.964966 5.997293 6.592021 4.683329 3.127458 45 H 4.424566 8.705433 12.639157 6.988539 8.072441 46 H 4.904315 7.432779 10.098186 3.922679 6.118366 47 H 6.775134 10.868889 14.499790 8.468418 9.800110 48 H 7.116330 9.899369 12.364263 6.201345 8.286127 6 7 8 9 10 6 N 0.000000 7 N 5.224814 0.000000 8 N 7.049314 2.253827 0.000000 9 N 7.614703 10.958435 13.049593 0.000000 10 C 3.212564 2.969935 4.411956 10.373975 0.000000 11 C 2.488154 4.469118 5.834387 10.046551 1.555593 12 C 3.590212 2.427639 3.601581 10.458233 1.547724 13 C 4.647535 3.294176 4.151067 11.797241 1.531818 14 C 2.992287 5.402926 6.896077 10.062415 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534385 16 C 5.514491 4.082361 4.242819 12.910877 2.561648 17 C 5.450077 3.619742 4.526178 12.159806 2.551252 18 C 1.380626 6.098150 7.852311 6.862654 4.404752 19 C 6.839939 4.972632 4.702314 14.200872 3.854669 20 C 6.787328 4.588562 4.960698 13.510224 3.842386 21 C 6.100805 2.198877 1.322750 12.516159 3.526179 22 C 2.315741 6.492983 7.947643 7.761997 4.759994 23 C 7.360903 5.158277 5.022417 14.445676 4.320819 24 C 2.460518 6.874324 8.790665 5.387768 5.526447 25 C 6.532121 1.322008 1.355502 12.110842 4.072688 26 C 3.739739 8.072505 9.901622 4.831521 6.815094 27 C 2.841780 6.697684 8.795104 4.832428 5.588198 28 C 4.877891 8.964665 10.882465 3.509046 7.920820 29 C 4.226071 7.744857 9.882854 3.508934 6.889174 30 C 5.070861 8.817235 10.873015 2.596000 7.951742 31 C 6.474840 9.976660 12.058186 1.158023 9.281879 32 H 3.328665 4.933888 5.913581 10.941132 2.140853 33 H 3.033941 2.720942 4.204936 9.487098 2.159551 34 H 3.995564 3.302476 3.914499 11.065425 2.200596 35 H 2.751195 5.336749 7.093572 9.271113 2.809734 36 H 4.032199 5.491671 6.787323 11.024450 2.768889 37 H 3.215350 6.409061 7.848830 10.085316 3.494320 38 H 3.797857 2.055206 4.152950 9.740329 1.936726 39 H 5.212500 3.577061 4.908172 11.445805 2.724766 40 H 7.582951 5.776263 5.184046 15.051444 4.715227 41 H 7.523455 5.203280 5.605536 13.909309 4.717900 42 H 6.400232 3.226300 2.155050 13.071909 3.916520 43 H 3.358605 7.323508 8.675114 7.725181 5.770459 44 H 7.265469 2.101903 2.150913 12.360108 4.910853 45 H 4.092389 8.463882 10.135067 5.635984 7.100217 46 H 2.469272 5.932133 8.091575 5.651793 4.804723 47 H 5.842719 9.921780 11.777420 3.488639 8.902060 48 H 4.861383 7.892995 10.093959 3.487858 7.223518 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842075 4.493777 17 C 3.548181 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423692 5.880131 4.269740 2.216338 19 C 4.441380 4.372717 2.449588 4.855467 5.829070 20 C 4.722694 4.816541 2.436770 4.643051 6.144650 21 C 4.797883 2.528004 3.431146 6.003088 5.393367 22 C 3.914127 4.505157 6.161812 4.777069 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512453 24 C 4.939840 5.570884 7.019270 5.312007 3.585224 25 C 5.598229 3.473735 4.010458 6.515851 6.179950 26 C 6.159170 6.716608 8.316778 6.568952 4.720256 27 C 5.224672 5.822193 7.024042 5.364072 4.127370 28 C 7.354164 7.855859 9.421997 7.643051 5.971357 29 C 6.588021 7.103791 8.298212 6.631023 5.513021 30 C 7.537123 8.023614 9.412983 7.668828 6.301246 31 C 8.921037 9.361499 10.721541 8.980814 7.721405 32 H 1.095026 2.807071 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455155 4.189102 2.641989 34 H 2.721569 1.089888 2.897711 4.203727 3.032328 35 H 2.160379 4.171545 3.510875 1.090479 2.737329 36 H 2.170091 4.239871 2.691543 1.092352 3.443503 37 H 2.162283 4.697349 4.010396 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765760 3.750083 39 H 3.734347 3.917319 2.133453 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647466 6.479544 41 H 5.603598 5.735987 3.423553 5.339169 6.998870 42 H 4.941871 2.860904 3.751946 6.230069 5.527923 43 H 4.948928 5.362886 7.158449 5.825837 3.494337 44 H 6.457742 4.456822 4.797712 7.243013 7.037706 45 H 6.334173 6.887214 8.583444 6.863084 4.839220 46 H 4.580000 5.212712 6.172614 4.622292 3.727309 47 H 8.291484 8.764160 10.409941 8.611891 6.866472 48 H 7.059692 7.540697 8.549395 6.971595 6.150823 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767489 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401577 4.185874 6.868521 4.128869 4.805681 22 C 6.651425 7.246891 1.368359 8.006975 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910265 7.745736 1.475051 9.257618 9.116915 25 C 4.533768 4.154340 7.383656 5.130471 4.786733 26 C 9.125240 9.106567 2.508086 10.486774 10.473628 27 C 8.098375 7.515909 2.484279 9.394690 8.888342 28 C 10.321112 10.100870 3.778925 11.674092 11.479338 29 C 9.421813 8.687396 3.763701 10.699794 10.047165 30 C 10.453323 9.913216 4.266679 11.770252 11.286015 31 C 11.807305 11.138915 5.704639 13.108802 12.500369 32 H 2.765817 3.845691 4.315068 3.985490 4.810484 33 H 4.123062 4.471048 3.658265 5.449168 5.722676 34 H 2.942119 4.210395 4.678865 4.230090 5.210260 35 H 4.552814 3.775093 4.070736 5.569219 4.934512 36 H 3.383039 2.957973 5.335180 4.158130 3.802928 37 H 4.575417 4.589122 4.290361 5.533032 5.540164 38 H 3.962984 2.852511 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334830 4.694003 7.093375 3.997004 5.205263 43 H 7.566882 8.281937 2.213608 8.913894 9.544528 44 H 5.408039 4.673709 8.124523 5.877126 5.189390 45 H 9.248792 9.498294 2.735455 10.613621 10.840182 46 H 7.329472 6.550638 2.673134 8.580909 7.912121 47 H 11.257259 11.134356 4.655281 12.619155 12.511494 48 H 9.760946 8.771221 4.633783 10.983284 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836470 0.000000 23 C 4.756788 8.825572 0.000000 24 C 7.932652 2.536754 9.768171 0.000000 25 C 2.091380 7.701587 5.218110 8.161543 0.000000 26 C 9.016693 3.022853 11.071967 1.401331 9.327170 27 C 8.097703 3.766674 9.713781 1.400830 7.978388 28 C 10.092651 4.404631 12.174690 2.421930 10.200898 29 C 9.278255 4.948048 10.948604 2.421955 8.979480 30 C 10.209951 5.203195 12.118232 2.791768 10.042125 31 C 11.472128 6.616982 13.395277 4.229744 11.160851 32 H 4.769912 4.230656 4.837878 5.697189 5.924883 33 H 3.245937 3.816544 6.102169 4.690349 3.888579 34 H 2.642890 4.443041 5.188468 5.969769 4.134629 35 H 6.321158 4.869408 5.695649 4.862485 6.510621 36 H 5.984886 5.798555 4.303497 6.374879 6.461484 37 H 6.875296 4.678239 5.931025 5.331025 7.535735 38 H 3.771040 5.621914 5.057838 5.622007 3.251371 39 H 4.681275 7.217051 3.372359 7.354219 4.239330 40 H 4.580729 8.523523 2.163012 9.986185 5.828804 41 H 5.642704 9.388621 2.141469 9.781376 5.301369 42 H 1.081183 6.860301 4.882260 8.271651 3.152297 43 H 7.556096 1.079913 9.796086 2.941717 8.487507 44 H 3.135697 8.551168 5.751584 8.773853 1.080495 45 H 9.161756 2.727311 11.317066 2.161938 9.694178 46 H 7.452052 4.030740 8.802829 2.146602 7.216356 47 H 10.967331 5.068592 13.169408 3.406316 11.137877 48 H 9.607152 5.890276 11.100382 3.406658 9.083253 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805638 6.152144 8.075712 7.531149 8.391602 33 H 5.791011 4.968486 6.890039 6.212681 7.070267 34 H 7.000887 6.436856 8.233030 7.758032 8.565580 35 H 6.182767 4.661296 7.123068 5.844571 6.977067 36 H 7.650656 6.348518 8.708093 7.583924 8.677956 37 H 6.461607 5.534679 7.555161 6.775366 7.690782 38 H 6.961069 5.265385 7.823507 6.355123 7.558982 39 H 8.745036 6.945280 9.631409 8.024836 9.310719 40 H 11.157122 10.229986 12.392811 11.561924 12.577256 41 H 11.162610 9.422456 12.094649 10.502266 11.793795 42 H 9.285920 8.598152 10.441543 9.833430 10.689214 43 H 2.916437 4.304141 4.247118 5.302373 5.277109 44 H 9.946174 8.446695 10.719065 9.338788 10.440335 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395800 3.329845 0.000000 34 H 9.944214 2.562704 1.782589 0.000000 35 H 8.225654 3.061660 4.268073 4.699099 0.000000 36 H 9.962460 2.502750 4.747442 4.522413 1.777525 37 H 9.003387 2.488263 4.908821 4.831632 1.774765 38 H 8.739333 4.038688 2.567067 3.506803 3.449900 39 H 10.467703 4.299867 4.513670 4.670841 3.444435 40 H 13.942298 4.520554 6.127527 4.696459 6.455542 41 H 12.944054 5.784573 6.577342 6.217749 5.485597 42 H 11.998114 4.678503 3.636795 2.534850 6.707000 43 H 6.619220 5.166829 4.631550 5.204884 5.932001 44 H 11.470912 6.865010 4.778155 5.186414 7.124644 45 H 4.587410 6.826078 5.996204 7.005318 6.638222 46 H 4.600929 5.591837 4.464379 5.936685 3.820867 47 H 2.674192 8.951251 7.785095 9.073350 8.137809 48 H 2.673171 8.067475 6.698032 8.297784 6.073011 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800758 0.000000 39 H 3.093381 4.631359 2.391060 0.000000 40 H 4.977878 6.202302 5.988738 4.955757 0.000000 41 H 4.459622 6.229431 4.725965 2.502005 4.297544 42 H 6.205817 6.991660 4.582243 5.346689 4.211628 43 H 6.842895 5.655455 6.600199 8.272009 9.364266 44 H 7.148115 8.296823 3.768505 4.600382 6.604083 45 H 7.950556 6.661282 7.481521 9.248914 11.196145 46 H 5.532165 4.945190 4.343702 5.923232 9.467838 47 H 9.688476 8.460724 8.857936 10.691078 13.300758 48 H 7.839267 7.199087 6.447321 8.003393 11.901974 41 42 43 44 45 41 H 0.000000 42 H 6.128410 0.000000 43 H 10.430954 7.511393 0.000000 44 H 5.504402 4.168697 9.340394 0.000000 45 H 11.600740 9.309187 2.267604 10.392485 0.000000 46 H 8.400485 8.019863 4.773702 7.653079 4.295278 47 H 13.147825 11.269436 4.703304 11.666525 2.461431 48 H 10.446680 10.252884 6.322218 9.328012 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555773618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003119 -0.000001977 2 9 0.000000464 -0.000002419 -0.000000220 3 9 -0.000000312 0.000001267 0.000000493 4 8 -0.000000276 0.000001416 0.000000634 5 7 -0.000000075 -0.000001183 0.000003120 6 7 0.000000091 -0.000000192 -0.000001546 7 7 -0.000000223 0.000000167 0.000003852 8 7 0.000000055 -0.000001215 0.000005308 9 7 -0.000000473 0.000002745 -0.000000940 10 6 -0.000000017 -0.000000010 0.000000236 11 6 0.000000165 -0.000000415 -0.000001597 12 6 0.000000216 -0.000001401 0.000001438 13 6 -0.000000187 0.000000321 0.000000339 14 6 -0.000000032 0.000000993 -0.000002764 15 6 0.000000337 -0.000001099 -0.000001663 16 6 0.000000244 -0.000000860 0.000000059 17 6 -0.000000371 0.000001934 0.000000653 18 6 0.000000291 -0.000001103 -0.000001538 19 6 0.000000097 -0.000000603 0.000000125 20 6 -0.000000453 0.000002261 0.000000631 21 6 0.000000162 -0.000001925 0.000003794 22 6 0.000000637 -0.000002812 -0.000001880 23 6 -0.000000199 0.000000973 0.000000520 24 6 0.000000148 -0.000000330 -0.000001509 25 6 -0.000000503 0.000000104 0.000005274 26 6 0.000000424 -0.000001114 -0.000001896 27 6 -0.000000171 0.000001365 -0.000001106 28 6 0.000000153 -0.000000329 -0.000001879 29 6 -0.000000236 0.000002111 -0.000000755 30 6 -0.000000093 0.000001300 -0.000001256 31 6 -0.000000475 0.000002060 -0.000001024 32 1 0.000000387 -0.000001428 -0.000001932 33 1 0.000000181 -0.000001424 0.000001602 34 1 0.000000416 -0.000002599 0.000000996 35 1 -0.000000233 0.000002012 -0.000002394 36 1 -0.000000111 0.000001479 -0.000002728 37 1 0.000000123 0.000000662 -0.000004037 38 1 -0.000000421 0.000001549 0.000001867 39 1 -0.000000601 0.000002910 0.000000778 40 1 0.000000313 -0.000001606 -0.000000023 41 1 -0.000000725 0.000003481 0.000000896 42 1 0.000000385 -0.000003134 0.000003377 43 1 0.000000839 -0.000003748 -0.000002027 44 1 -0.000000567 0.000001024 0.000006180 45 1 0.000000584 -0.000002401 -0.000002317 46 1 -0.000000341 0.000001960 -0.000000688 47 1 0.000000290 -0.000001004 -0.000002055 48 1 -0.000000638 0.000003378 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001693 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 0.000000035 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= 6.37D-12 DEPred=-3.76D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.91170814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 -0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 0.00000 0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 0.00000 0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 -0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 -0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 0.00000 0.00000 2.18055 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A43 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00343 0.00000 0.00000 0.00000 0.00000 2.00343 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A55 2.13961 -0.00000 0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 -0.00000 0.00000 -0.00000 -0.00000 2.25214 A60 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 A61 2.08198 -0.00000 0.00000 -0.00000 -0.00000 2.08198 A62 2.13453 -0.00000 0.00000 0.00000 0.00000 2.13453 A63 2.11801 -0.00000 0.00000 -0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A66 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A67 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A70 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A75 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A76 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A77 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A78 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A79 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A80 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A81 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A84 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A85 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D2 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D3 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D4 3.12655 0.00000 0.00000 -0.00000 -0.00000 3.12654 D5 -2.89925 0.00000 0.00000 -0.00000 -0.00000 -2.89926 D6 -0.82039 -0.00000 0.00000 -0.00000 -0.00000 -0.82039 D7 1.30180 0.00000 0.00000 -0.00000 -0.00000 1.30179 D8 3.02893 0.00000 0.00000 0.00001 0.00001 3.02894 D9 0.01409 0.00000 0.00000 -0.00000 -0.00000 0.01409 D10 -1.02003 0.00000 0.00000 0.00001 0.00001 -1.02002 D11 1.05718 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0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.576321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757138 -1.551644 2.612943 2 9 0 -3.555103 -0.922796 1.741027 3 9 0 -6.939257 -0.986362 -1.489686 4 8 0 -0.783665 0.305886 -1.222791 5 7 0 -2.202661 2.004557 0.783877 6 7 0 1.568931 -1.037420 0.238786 7 7 0 -1.993816 2.742326 -0.326068 8 7 0 -3.828333 3.466552 0.764703 9 7 0 8.696017 0.782066 -1.730432 10 6 0 -1.506525 -0.179910 -0.117328 11 6 0 -0.867714 -1.538435 0.290347 12 6 0 -1.386794 0.833847 1.046033 13 6 0 -2.976342 -0.397642 -0.489752 14 6 0 -0.783184 -2.491331 -0.904666 15 6 0 0.498402 -1.350265 0.899356 16 6 0 -3.934561 -0.763540 0.453689 17 6 0 -3.420676 -0.238486 -1.802998 18 6 0 2.668655 -0.933048 1.066942 19 6 0 -5.270124 -0.967439 0.153970 20 6 0 -4.752582 -0.434119 -2.157530 21 6 0 -3.305232 2.438838 1.412650 22 6 0 2.415550 -1.174317 2.389868 23 6 0 -5.652261 -0.795315 -1.167866 24 6 0 3.973394 -0.574187 0.479873 25 6 0 -2.992459 3.607962 -0.292985 26 6 0 5.157654 -0.666724 1.223308 27 6 0 4.033513 -0.131328 -0.847751 28 6 0 6.374799 -0.316757 0.660788 29 6 0 5.246247 0.219646 -1.421585 30 6 0 6.420269 0.128635 -0.665907 31 6 0 7.680869 0.490577 -1.255535 32 1 0 -1.519942 -1.970045 1.056763 33 1 0 -0.342300 1.143738 1.130147 34 1 0 -1.717411 0.407352 1.992949 35 1 0 -0.124242 -2.073200 -1.666312 36 1 0 -1.773022 -2.650725 -1.338311 37 1 0 -0.383652 -3.455798 -0.584223 38 1 0 -1.025756 1.241032 -1.342356 39 1 0 -2.695441 0.037613 -2.559358 40 1 0 -5.980280 -1.247154 0.921839 41 1 0 -5.094470 -0.311578 -3.178030 42 1 0 -3.673143 1.985878 2.322830 43 1 0 3.094752 -1.143874 3.228897 44 1 0 -3.114151 4.364722 -1.054545 45 1 0 5.135042 -1.025952 2.246356 46 1 0 3.116488 -0.064031 -1.421009 47 1 0 7.289156 -0.391553 1.238399 48 1 0 5.289821 0.564562 -2.448538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444222 0.000000 3 F 8.739885 4.679107 0.000000 4 O 4.531814 4.239663 6.295431 0.000000 5 N 4.975184 3.363722 6.045661 2.987599 0.000000 6 N 2.561260 5.340935 8.682136 3.078211 4.876028 7 N 5.885891 4.488164 6.301945 2.864406 1.349036 8 N 7.044489 4.504913 5.881204 4.817670 2.186460 9 N 9.345422 12.847082 15.736807 9.505199 11.251552 10 C 3.802657 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115373 6.351137 2.387084 3.818174 12 C 3.569624 2.875825 6.369684 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826883 14 C 3.953375 4.140474 6.364308 2.815248 5.007903 15 C 1.744671 4.161976 7.820404 2.981616 4.308585 16 C 5.224511 1.351514 3.585325 3.725909 3.281898 17 C 6.219247 3.611989 3.610803 2.754416 3.634105 18 C 2.535089 6.260165 9.942392 4.323927 5.695557 19 C 6.535726 2.337101 2.342642 4.862627 4.317275 20 C 7.373146 4.107494 2.352134 4.144111 4.593594 21 C 5.819579 3.386863 5.775957 4.225320 1.341498 22 C 1.715363 6.011069 10.129101 5.047502 5.832008 23 C 7.479769 3.588312 1.340308 4.991882 4.852661 24 C 3.981170 7.641355 11.096622 5.128665 6.699701 25 C 7.008953 4.998153 6.173906 4.080076 2.086701 26 C 4.698799 8.731880 12.401522 6.498356 7.842390 27 C 4.972759 8.057002 11.024738 4.851496 6.790735 28 C 6.074040 10.006855 13.503221 7.428267 8.886870 29 C 6.290229 9.421839 12.245228 6.033804 7.970960 30 C 6.756127 10.315371 13.431261 7.227600 8.942924 31 C 8.189862 11.714268 14.696403 8.466612 10.204681 32 H 2.789595 2.388897 6.068032 3.304289 4.042033 33 H 3.266884 3.868571 7.410850 2.536358 2.078908 34 H 3.216434 2.282513 6.429530 3.350099 2.061162 35 H 4.400099 4.970332 6.903394 2.508306 5.191469 36 H 4.818930 3.955234 5.429826 3.119891 5.134191 37 H 3.892181 4.677712 7.063564 3.836410 5.915739 38 H 5.159664 4.537289 6.320797 0.973346 2.547340 39 H 6.418624 4.489401 4.494742 2.348036 3.910105 40 H 6.953082 2.580264 2.608275 5.832339 4.986287 41 H 8.325530 5.190410 2.590189 4.773601 5.424365 42 H 5.676761 2.968638 5.834122 4.872667 2.128624 43 H 2.451554 6.817859 11.089237 6.079593 6.629731 44 H 7.964969 5.997292 6.592032 4.683335 3.127457 45 H 4.424566 8.705436 12.639156 6.988551 8.072466 46 H 4.904314 7.432770 10.098189 3.922667 6.118327 47 H 6.775134 10.868891 14.499792 8.468430 9.800129 48 H 7.116329 9.899362 12.364268 6.201339 8.286096 6 7 8 9 10 6 N 0.000000 7 N 5.224816 0.000000 8 N 7.049313 2.253827 0.000000 9 N 7.614703 10.958439 13.049579 0.000000 10 C 3.212565 2.969931 4.411967 10.373975 0.000000 11 C 2.488154 4.469116 5.834396 10.046552 1.555593 12 C 3.590209 2.427639 3.601582 10.458228 1.547724 13 C 4.647536 3.294169 4.151089 11.797243 1.531818 14 C 2.992288 5.402923 6.896092 10.062419 2.546721 15 C 1.296247 4.945920 6.476148 8.869245 2.534386 16 C 5.514491 4.082353 4.242840 12.910878 2.561648 17 C 5.450078 3.619737 4.526210 12.159812 2.551252 18 C 1.380626 6.098155 7.852305 6.862653 4.404752 19 C 6.839938 4.972624 4.702343 14.200874 3.854669 20 C 6.787329 4.588556 4.960737 13.510231 3.842386 21 C 6.100802 2.198877 1.322750 12.516143 3.526190 22 C 2.315741 6.492989 7.947635 7.761995 4.759995 23 C 7.360903 5.158270 5.022454 14.445680 4.320819 24 C 2.460518 6.874329 8.790657 5.387767 5.526447 25 C 6.532123 1.322009 1.355502 12.110839 4.072693 26 C 3.739736 8.072528 9.901629 4.831520 6.815099 27 C 2.841783 6.697667 8.795077 4.832427 5.588193 28 C 4.877889 8.964685 10.882468 3.509045 7.920824 29 C 4.226074 7.744843 9.882827 3.508933 6.889170 30 C 5.070862 8.817239 10.873003 2.595999 7.951743 31 C 6.474840 9.976664 12.058173 1.158023 9.281879 32 H 3.328665 4.933885 5.913591 10.941132 2.140853 33 H 3.033937 2.720947 4.204931 9.487090 2.159551 34 H 3.995560 3.302476 3.914497 11.065418 2.200595 35 H 2.751195 5.336746 7.093587 9.271117 2.809734 36 H 4.032200 5.491665 6.787345 11.024454 2.768889 37 H 3.215351 6.409058 7.848844 10.085320 3.494321 38 H 3.797862 2.055205 4.152959 9.740335 1.936726 39 H 5.212502 3.577057 4.908202 11.445813 2.724766 40 H 7.582951 5.776255 5.184071 15.051444 4.715227 41 H 7.523457 5.203275 5.605578 13.909318 4.717900 42 H 6.400227 3.226300 2.155050 13.071886 3.916534 43 H 3.358605 7.323514 8.675102 7.725177 5.770460 44 H 7.265473 2.101903 2.150913 12.360109 4.910857 45 H 4.092384 8.463917 10.135086 5.635984 7.100225 46 H 2.469279 5.932094 8.091532 5.651793 4.804712 47 H 5.842717 9.921810 11.777433 3.488639 8.902067 48 H 4.861387 7.892966 10.093919 3.487858 7.223511 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060331 0.000000 15 C 1.507505 2.888914 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842078 4.493776 17 C 3.548179 3.661086 1.395485 3.583109 4.888552 18 C 3.670899 4.423689 5.880131 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855469 5.829069 20 C 4.722692 4.816543 2.436769 4.643050 6.144649 21 C 4.797891 2.528004 3.431169 6.003102 5.393367 22 C 3.914127 4.505156 6.161812 4.777069 2.434757 23 C 5.056729 5.074419 2.789001 5.162718 6.512452 24 C 4.939840 5.570881 7.019271 5.312008 3.585224 25 C 5.598234 3.473736 4.010466 6.515859 6.179952 26 C 6.159168 6.716617 8.316782 6.568944 4.720254 27 C 5.224676 5.822174 7.024041 5.364087 4.127372 28 C 7.354163 7.855866 9.422001 7.643045 5.971356 29 C 6.588025 7.103775 8.298212 6.631036 5.513022 30 C 7.537124 8.023609 9.412985 7.668831 6.301246 31 C 8.921037 9.361494 10.721544 8.980818 7.721404 32 H 1.095026 2.807072 2.642964 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189101 2.641987 34 H 2.721567 1.089888 2.897711 4.203726 3.032325 35 H 2.160379 4.171544 3.510878 1.090479 2.737329 36 H 2.170091 4.239872 2.691545 1.092352 3.443503 37 H 2.162283 4.697349 4.010397 1.092020 2.722553 38 H 3.227403 2.449602 2.686441 3.765759 3.750087 39 H 3.734345 3.917320 2.133453 3.576351 4.908110 40 H 5.159648 5.044413 3.426063 5.647469 6.479542 41 H 5.603596 5.735989 3.423553 5.339166 6.998869 42 H 4.941883 2.860904 3.751975 6.230087 5.527922 43 H 4.948929 5.362885 7.158449 5.825837 3.494337 44 H 6.457746 4.456823 4.797718 7.243019 7.037709 45 H 6.334168 6.887232 8.583449 6.863066 4.839216 46 H 4.580007 5.212680 6.172609 4.622319 3.727313 47 H 8.291481 8.764172 10.409946 8.611880 6.866470 48 H 7.059697 7.540672 8.549393 6.971615 6.150825 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633798 6.767490 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106844 2.428026 0.000000 21 C 3.401600 4.185902 6.868512 4.128897 4.805714 22 C 6.651423 7.246892 1.368359 8.006973 8.521083 23 C 2.362403 2.386089 8.616901 1.386689 1.385395 24 C 7.910265 7.745739 1.475051 9.257617 9.116917 25 C 4.533774 4.154355 7.383657 5.130479 4.786750 26 C 9.125242 9.106572 2.508085 10.486775 10.473631 27 C 8.098373 7.515911 2.484279 9.394689 8.888345 28 C 10.321114 10.100876 3.778925 11.674094 11.479342 29 C 9.421812 8.687400 3.763701 10.699794 10.047170 30 C 10.453324 9.913221 4.266679 11.770253 11.286020 31 C 11.807306 11.138921 5.704638 13.108803 12.500375 32 H 2.765816 3.845688 4.315068 3.985489 4.810480 33 H 4.123062 4.471049 3.658263 5.449168 5.722678 34 H 2.942118 4.210395 4.678861 4.230090 5.210261 35 H 4.552817 3.775094 4.070737 5.569222 4.934513 36 H 3.383044 2.957971 5.335180 4.158134 3.802926 37 H 4.575420 4.589120 4.290361 5.533034 5.540162 38 H 3.962982 2.852508 4.917318 5.013081 4.166518 39 H 3.354955 1.083641 6.547195 3.873148 2.148448 40 H 2.153605 3.872172 8.655854 1.082675 3.413324 41 H 3.839146 2.167405 8.869731 3.400475 1.083201 42 H 3.334865 4.694037 7.093362 3.997046 5.205305 43 H 7.566880 8.281938 2.213607 8.913891 9.544528 44 H 5.408041 4.673721 8.124526 5.877131 5.189403 45 H 9.248794 9.498298 2.735454 10.613622 10.840184 46 H 7.329467 6.550638 2.673134 8.580906 7.912123 47 H 11.257262 11.134362 4.655281 12.619157 12.511499 48 H 9.760943 8.771224 4.633783 10.983283 10.096134 21 22 23 24 25 21 C 0.000000 22 C 6.836460 0.000000 23 C 4.756821 8.825570 0.000000 24 C 7.932641 2.536753 9.768172 0.000000 25 C 2.091380 7.701587 5.218123 8.161543 0.000000 26 C 9.016696 3.022854 11.071969 1.401331 9.327187 27 C 8.097675 3.766671 9.713782 1.400830 7.978367 28 C 10.092650 4.404631 12.174693 2.421930 10.200912 29 C 9.278227 4.948045 10.948607 2.421955 8.979460 30 C 10.209937 5.203194 12.118235 2.791768 10.042123 31 C 11.472112 6.616980 13.395281 4.229744 11.160848 32 H 4.769923 4.230655 4.837875 5.697189 5.924887 33 H 3.245930 3.816544 6.102170 4.690345 3.888579 34 H 2.642888 4.443038 5.188468 5.969764 4.134628 35 H 6.321170 4.869408 5.695651 4.862486 6.510629 36 H 5.984906 5.798555 4.303498 6.374880 6.461493 37 H 6.875308 4.678238 5.931024 5.331026 7.535741 38 H 3.771048 5.621921 5.057835 5.622014 3.251377 39 H 4.681301 7.217052 3.372359 7.354222 4.239346 40 H 4.580755 8.523519 2.163012 9.986183 5.828810 41 H 5.642738 9.388622 2.141469 9.781380 5.301389 42 H 1.081183 6.860285 4.882305 8.271635 3.152296 43 H 7.556082 1.079913 9.796084 2.941715 8.487505 44 H 3.135697 8.551171 5.751593 8.773856 1.080495 45 H 9.161771 2.727314 11.317067 2.161938 9.694208 46 H 7.452011 4.030736 8.802830 2.146602 7.216315 47 H 10.967339 5.068593 13.169412 3.406316 11.137902 48 H 9.607113 5.890272 11.100385 3.406658 9.083218 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455272 1.437976 32 H 6.805634 6.152147 8.075709 7.531153 8.391603 33 H 5.791022 4.968462 6.890047 6.212659 7.070260 34 H 7.000893 6.436838 8.233034 7.758016 8.565573 35 H 6.182758 4.661312 7.123062 5.844586 6.977070 36 H 7.650648 6.348532 8.708087 7.583937 8.677960 37 H 6.461592 5.534700 7.555150 6.775384 7.690786 38 H 6.961086 5.265379 7.823522 6.355119 7.558988 39 H 8.745041 6.945283 9.631415 8.024841 9.310725 40 H 11.157121 10.229984 12.392811 11.561922 12.577256 41 H 11.162614 9.422461 12.094655 10.502273 11.793802 42 H 9.285915 8.598122 10.441534 9.833399 10.689194 43 H 2.916440 4.304136 4.247118 5.302367 5.277106 44 H 9.946196 8.446675 10.719084 9.338770 10.440337 45 H 1.084519 3.404000 2.134006 3.875263 3.386171 46 H 3.394409 1.083554 3.874834 2.148569 3.394447 47 H 2.149244 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800832 0.000000 33 H 8.395793 3.329845 0.000000 34 H 9.944207 2.562704 1.782589 0.000000 35 H 8.225658 3.061660 4.268070 4.699098 0.000000 36 H 9.962464 2.502750 4.747441 4.522413 1.777525 37 H 9.003391 2.488263 4.908819 4.831631 1.774765 38 H 8.739339 4.038688 2.567070 3.506803 3.449900 39 H 10.467709 4.299863 4.513672 4.670841 3.444434 40 H 13.942298 4.520553 6.127527 4.696458 6.455545 41 H 12.944062 5.784569 6.577344 6.217750 5.485597 42 H 11.998092 4.678518 3.636786 2.534848 6.707016 43 H 6.619217 5.166829 4.631549 5.204881 5.932002 44 H 11.470913 6.865012 4.778156 5.186413 7.124651 45 H 4.587411 6.826071 5.996228 7.005333 6.638204 46 H 4.600929 5.591844 4.464338 5.936657 3.820898 47 H 2.674191 8.951247 7.785111 9.073359 8.137797 48 H 2.673170 8.067480 6.698001 8.297761 6.073034 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962851 4.800758 0.000000 39 H 3.093376 4.631355 2.391058 0.000000 40 H 4.977882 6.202304 5.988735 4.955757 0.000000 41 H 4.459618 6.229427 4.725963 2.502006 4.297544 42 H 6.205844 6.991677 4.582252 5.346718 4.211669 43 H 6.842895 5.655455 6.600206 8.272010 9.364262 44 H 7.148122 8.296828 3.768510 4.600397 6.604086 45 H 7.950538 6.661254 7.481544 9.248919 11.196145 46 H 5.532190 4.945228 4.343681 5.923232 9.467835 47 H 9.688465 8.460705 8.857956 10.691086 13.300759 48 H 7.839287 7.199116 6.447307 8.003397 11.901972 41 42 43 44 45 41 H 0.000000 42 H 6.128452 0.000000 43 H 10.430954 7.511372 0.000000 44 H 5.504419 4.168696 9.340395 0.000000 45 H 11.600742 9.309194 2.267614 10.392521 0.000000 46 H 8.400490 8.019822 4.773695 7.653039 4.295278 47 H 13.147830 11.269435 4.703306 11.666556 2.461432 48 H 10.446688 10.252844 6.322211 9.327978 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484819 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894059 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7549101013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3061 1956. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 820 243. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000753 -0.000003096 -0.000001957 2 9 0.000000528 -0.000002422 -0.000000183 3 9 -0.000000259 0.000001284 0.000000521 4 8 -0.000000267 0.000001419 0.000000665 5 7 0.000000144 -0.000001080 0.000003103 6 7 0.000000063 -0.000000072 -0.000001528 7 7 -0.000000240 0.000000482 0.000004174 8 7 -0.000000059 -0.000001130 0.000005380 9 7 -0.000000512 0.000002756 -0.000000940 10 6 -0.000000128 0.000000038 0.000000189 11 6 0.000000231 -0.000000425 -0.000001572 12 6 0.000000142 -0.000001458 0.000001484 13 6 0.000000002 0.000000323 0.000000355 14 6 -0.000000017 0.000001092 -0.000002713 15 6 0.000000304 -0.000001197 -0.000001677 16 6 0.000000110 -0.000000862 0.000000030 17 6 -0.000000381 0.000001891 0.000000608 18 6 0.000000438 -0.000001104 -0.000001641 19 6 0.000000123 -0.000000613 0.000000177 20 6 -0.000000485 0.000002260 0.000000676 21 6 -0.000000018 -0.000002178 0.000003783 22 6 0.000000588 -0.000002846 -0.000001961 23 6 -0.000000232 0.000000981 0.000000435 24 6 0.000000137 -0.000000298 -0.000001531 25 6 -0.000000329 -0.000000149 0.000004869 26 6 0.000000252 -0.000001126 -0.000001910 27 6 -0.000000175 0.000001273 -0.000000927 28 6 0.000000180 -0.000000360 -0.000001684 29 6 -0.000000469 0.000002114 -0.000000937 30 6 -0.000000256 0.000001261 -0.000001180 31 6 -0.000000107 0.000002129 -0.000001152 32 1 0.000000354 -0.000001432 -0.000001928 33 1 0.000000181 -0.000001457 0.000001560 34 1 0.000000449 -0.000002565 0.000001024 35 1 -0.000000237 0.000001993 -0.000002412 36 1 -0.000000126 0.000001482 -0.000002738 37 1 0.000000118 0.000000654 -0.000004032 38 1 -0.000000397 0.000001526 0.000001851 39 1 -0.000000639 0.000002909 0.000000763 40 1 0.000000290 -0.000001598 -0.000000046 41 1 -0.000000708 0.000003489 0.000000912 42 1 0.000000394 -0.000003163 0.000003417 43 1 0.000000826 -0.000003763 -0.000001983 44 1 -0.000000588 0.000001062 0.000006182 45 1 0.000000607 -0.000002359 -0.000002328 46 1 -0.000000315 0.000001940 -0.000000706 47 1 0.000000329 -0.000000972 -0.000002043 48 1 -0.000000602 0.000003366 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001693 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 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= -3.18D-11 DEPred=-8.58D-12 R= 3.71D+00 Trust test= 3.71D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.21299217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50193392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53506 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 0.00000 0.00000 0.00000 0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 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2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 -0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.407372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757140 -1.551661 2.612936 2 9 0 -3.555098 -0.922816 1.741022 3 9 0 -6.939256 -0.986337 -1.489688 4 8 0 -0.783661 0.305901 -1.222780 5 7 0 -2.202661 2.004553 0.783899 6 7 0 1.568932 -1.037415 0.238784 7 7 0 -1.993798 2.742344 -0.326029 8 7 0 -3.828359 3.466519 0.764700 9 7 0 8.696019 0.782055 -1.730443 10 6 0 -1.506523 -0.179905 -0.117323 11 6 0 -0.867712 -1.538433 0.290341 12 6 0 -1.386795 0.833842 1.046048 13 6 0 -2.976339 -0.397633 -0.489750 14 6 0 -0.783183 -2.491318 -0.904680 15 6 0 0.498404 -1.350268 0.899351 16 6 0 -3.934558 -0.763544 0.453687 17 6 0 -3.420675 -0.238458 -1.802993 18 6 0 2.668657 -0.933052 1.066939 19 6 0 -5.270121 -0.967438 0.153966 20 6 0 -4.752582 -0.434085 -2.157527 21 6 0 -3.305260 2.438803 1.412645 22 6 0 2.415553 -1.174336 2.389863 23 6 0 -5.652260 -0.795295 -1.167867 24 6 0 3.973396 -0.574189 0.479871 25 6 0 -2.992460 3.607957 -0.292965 26 6 0 5.157646 -0.666641 1.223332 27 6 0 4.033526 -0.131416 -0.847782 28 6 0 6.374790 -0.316677 0.660810 29 6 0 5.246260 0.219554 -1.421618 30 6 0 6.420271 0.128627 -0.665915 31 6 0 7.680871 0.490567 -1.255544 32 1 0 -1.519940 -1.970049 1.056754 33 1 0 -0.342300 1.143733 1.130166 34 1 0 -1.717413 0.407339 1.992960 35 1 0 -0.124240 -2.073182 -1.666323 36 1 0 -1.773021 -2.650707 -1.338327 37 1 0 -0.383653 -3.455789 -0.584245 38 1 0 -1.025745 1.241050 -1.342333 39 1 0 -2.695441 0.037652 -2.559351 40 1 0 -5.980277 -1.247164 0.921832 41 1 0 -5.094471 -0.311529 -3.178024 42 1 0 -3.673188 1.985824 2.322808 43 1 0 3.094755 -1.143910 3.228892 44 1 0 -3.114143 4.364727 -1.054516 45 1 0 5.135027 -1.025795 2.246405 46 1 0 3.116509 -0.064183 -1.421060 47 1 0 7.289139 -0.391406 1.238443 48 1 0 5.289842 0.564402 -2.448594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444219 0.000000 3 F 8.739887 4.679108 0.000000 4 O 4.531812 4.239662 6.295432 0.000000 5 N 4.975185 3.363728 6.045656 2.987598 0.000000 6 N 2.561260 5.340931 8.682136 3.078207 4.876027 7 N 5.885886 4.488180 6.301962 2.864410 1.349036 8 N 7.044496 4.504903 5.881146 4.817652 2.186460 9 N 9.345425 12.847083 15.736804 9.505197 11.251562 10 C 3.802657 2.863918 5.661122 1.407328 2.463466 11 C 2.834567 3.115366 6.351139 2.387083 3.818173 12 C 3.569624 2.875827 6.369682 2.406257 1.450836 13 C 4.989720 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140465 6.364310 2.815248 5.007902 15 C 1.744671 4.161972 7.820405 2.981614 4.308586 16 C 5.224511 1.351514 3.585325 3.725910 3.281900 17 C 6.219249 3.611988 3.610803 2.754418 3.634098 18 C 2.535090 6.260162 9.942393 4.323924 5.695558 19 C 6.535727 2.337101 2.342641 4.862627 4.317274 20 C 7.373149 4.107494 2.352134 4.144112 4.593587 21 C 5.819587 3.386848 5.775902 4.225305 1.341499 22 C 1.715362 6.011067 10.129102 5.047500 5.832012 23 C 7.479770 3.588312 1.340308 4.991883 4.852656 24 C 3.981171 7.641353 11.096622 5.128662 6.699704 25 C 7.008953 4.998157 6.173887 4.080064 2.086701 26 C 4.698798 8.731869 12.401521 6.498340 7.842353 27 C 4.972762 8.057012 11.024739 4.851511 6.790786 28 C 6.074041 10.006845 13.503219 7.428253 8.886841 29 C 6.290232 9.421847 12.245228 6.033816 7.971007 30 C 6.756129 10.315371 13.431259 7.227598 8.942932 31 C 8.189865 11.714268 14.696401 8.466610 10.204690 32 H 2.789596 2.388889 6.068034 3.304289 4.042032 33 H 3.266883 3.868571 7.410848 2.536359 2.078907 34 H 3.216436 2.282515 6.429527 3.350099 2.061162 35 H 4.400099 4.970325 6.903397 2.508307 5.191469 36 H 4.818931 3.955225 5.429828 3.119890 5.134188 37 H 3.892182 4.677701 7.063565 3.836410 5.915737 38 H 5.159658 4.537293 6.320805 0.973346 2.547338 39 H 6.418627 4.489401 4.494741 2.348038 3.910096 40 H 6.953082 2.580265 2.608275 5.832340 4.986289 41 H 8.325533 5.190410 2.590189 4.773602 5.424356 42 H 5.676776 2.968604 5.834044 4.872648 2.128624 43 H 2.451552 6.817858 11.089239 6.079593 6.629739 44 H 7.964966 5.997299 6.592022 4.683325 3.127458 45 H 4.424565 8.705418 12.639156 6.988529 8.072398 46 H 4.904318 7.432789 10.098192 3.922703 6.118422 47 H 6.775133 10.868876 14.499789 8.468409 9.800077 48 H 7.116332 9.899377 12.364268 6.201361 8.286172 6 7 8 9 10 6 N 0.000000 7 N 5.224809 0.000000 8 N 7.049309 2.253827 0.000000 9 N 7.614702 10.958434 13.049603 0.000000 10 C 3.212563 2.969938 4.411949 10.373977 0.000000 11 C 2.488154 4.469120 5.834381 10.046550 1.555593 12 C 3.590209 2.427638 3.601581 10.458236 1.547724 13 C 4.647534 3.294184 4.151055 11.797242 1.531818 14 C 2.992289 5.402929 6.896068 10.062412 2.546720 15 C 1.296247 4.945917 6.476145 8.869245 2.534385 16 C 5.514489 4.082371 4.242811 12.910878 2.561647 17 C 5.450079 3.619749 4.526159 12.159810 2.551252 18 C 1.380626 6.098146 7.852312 6.862654 4.404752 19 C 6.839937 4.972642 4.702303 14.200873 3.854669 20 C 6.787330 4.588570 4.960676 13.510228 3.842387 21 C 6.100802 2.198877 1.322750 12.516170 3.526172 22 C 2.315741 6.492982 7.947650 7.762000 4.759995 23 C 7.360903 5.158287 5.022399 14.445678 4.320819 24 C 2.460518 6.874319 8.790668 5.387768 5.526447 25 C 6.532115 1.322008 1.355502 12.110847 4.072684 26 C 3.739742 8.072474 9.901598 4.831520 6.815087 27 C 2.841774 6.697712 8.795139 4.832428 5.588208 28 C 4.877893 8.964637 10.882446 3.509046 7.920814 29 C 4.226067 7.744883 9.882888 3.508934 6.889182 30 C 5.070861 8.817233 10.873022 2.596000 7.951743 31 C 6.474840 9.976659 12.058195 1.158023 9.281881 32 H 3.328665 4.933890 5.913575 10.941131 2.140853 33 H 3.033937 2.720938 4.204939 9.487102 2.159551 34 H 3.995561 3.302476 3.914499 11.065428 2.200596 35 H 2.751195 5.336752 7.093565 9.271108 2.809734 36 H 4.032200 5.491674 6.787312 11.024445 2.768887 37 H 3.215354 6.409063 7.848822 10.085313 3.494320 38 H 3.797853 2.055208 4.152944 9.740329 1.936727 39 H 5.212505 3.577064 4.908151 11.445811 2.724767 40 H 7.582949 5.776275 5.184038 15.051444 4.715226 41 H 7.523458 5.203286 5.605512 13.909314 4.717900 42 H 6.400230 3.226300 2.155050 13.071923 3.916511 43 H 3.358605 7.323511 8.675127 7.725186 5.770462 44 H 7.265463 2.101903 2.150913 12.360111 4.910850 45 H 4.092397 8.463831 10.135020 5.635983 7.100207 46 H 2.469262 5.932193 8.091638 5.651793 4.804742 47 H 5.842723 9.921737 11.777385 3.488639 8.902051 48 H 4.861377 7.893042 10.094014 3.487858 7.223531 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888915 3.861470 2.489777 0.000000 16 C 3.167440 3.064903 1.393609 3.842073 4.493775 17 C 3.548182 3.661084 1.395485 3.583114 4.888554 18 C 3.670899 4.423691 5.880131 4.269740 2.216338 19 C 4.441378 4.372716 2.449588 4.855466 5.829068 20 C 4.722695 4.816540 2.436770 4.643055 6.144652 21 C 4.797876 2.528004 3.431132 6.003080 5.393366 22 C 3.914127 4.505160 6.161813 4.777067 2.434757 23 C 5.056730 5.074417 2.789001 5.162719 6.512453 24 C 4.939840 5.570884 7.019270 5.312007 3.585224 25 C 5.598226 3.473734 4.010454 6.515847 6.179947 26 C 6.159174 6.716590 8.316774 6.568967 4.720259 27 C 5.224668 5.822215 7.024049 5.364053 4.127367 28 C 7.354167 7.855845 9.421994 7.643063 5.971359 29 C 6.588017 7.103811 8.298218 6.631005 5.513018 30 C 7.537123 8.023617 9.412984 7.668825 6.301246 31 C 8.921036 9.361503 10.721543 8.980811 7.721405 32 H 1.095026 2.807071 2.642965 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189102 2.641988 34 H 2.721568 1.089888 2.897710 4.203726 3.032327 35 H 2.160379 4.171545 3.510877 1.090479 2.737329 36 H 2.170091 4.239870 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722554 38 H 3.227402 2.449600 2.686447 3.765760 3.750081 39 H 3.734351 3.917318 2.133454 3.576360 4.908114 40 H 5.159646 5.044413 3.426063 5.647464 6.479541 41 H 5.603600 5.735985 3.423553 5.339174 6.998872 42 H 4.941863 2.860904 3.751926 6.230057 5.527922 43 H 4.948927 5.362891 7.158451 5.825834 3.494337 44 H 6.457739 4.456821 4.797711 7.243009 7.037703 45 H 6.334182 6.887181 8.583437 6.863112 4.839227 46 H 4.579991 5.212755 6.172627 4.622254 3.727304 47 H 8.291489 8.764135 10.409934 8.611910 6.866475 48 H 7.059684 7.540729 8.549405 6.971566 6.150819 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633797 6.767491 0.000000 19 C 1.383884 2.789543 7.991177 0.000000 20 C 2.756110 1.392099 8.106845 2.428026 0.000000 21 C 3.401565 4.185854 6.868523 4.128853 4.805659 22 C 6.651423 7.246893 1.368359 8.006973 8.521085 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910264 7.745739 1.475051 9.257617 9.116918 25 C 4.533769 4.154330 7.383654 5.130471 4.786724 26 C 9.125235 9.106567 2.508086 10.486770 10.473629 27 C 8.098380 7.515916 2.484279 9.394694 8.888348 28 C 10.321107 10.100870 3.778926 11.674088 11.479339 29 C 9.421818 8.687403 3.763702 10.699798 10.047171 30 C 10.453323 9.913220 4.266679 11.770252 11.286018 31 C 11.807305 11.138919 5.704639 13.108803 12.500373 32 H 2.765813 3.845692 4.315069 3.985487 4.810484 33 H 4.123062 4.471047 3.658264 5.449168 5.722676 34 H 2.942118 4.210393 4.678865 4.230088 5.210258 35 H 4.552814 3.775099 4.070736 5.569220 4.934518 36 H 3.383037 2.957976 5.335181 4.158130 3.802931 37 H 4.575414 4.589125 4.290363 5.533029 5.540167 38 H 3.962988 2.852515 4.917309 5.013089 4.166525 39 H 3.354955 1.083641 6.547198 3.873148 2.148448 40 H 2.153605 3.872172 8.655853 1.082675 3.413324 41 H 3.839146 2.167405 8.869733 3.400475 1.083201 42 H 3.334809 4.693978 7.093380 3.996977 5.205233 43 H 7.566881 8.281941 2.213608 8.913892 9.544531 44 H 5.408042 4.673703 8.124520 5.877130 5.189385 45 H 9.248783 9.498293 2.735456 10.613615 10.840182 46 H 7.329483 6.550650 2.673134 8.580917 7.912130 47 H 11.257251 11.134354 4.655281 12.619149 12.511494 48 H 9.760954 8.771231 4.633783 10.983290 10.096136 21 22 23 24 25 21 C 0.000000 22 C 6.836478 0.000000 23 C 4.756768 8.825572 0.000000 24 C 7.932656 2.536755 9.768172 0.000000 25 C 2.091380 7.701590 5.218105 8.161542 0.000000 26 C 9.016673 3.022850 11.071966 1.401331 9.327141 27 C 8.097737 3.766678 9.713785 1.400830 7.978421 28 C 10.092636 4.404630 12.174689 2.421930 10.200873 29 C 9.278287 4.948052 10.948609 2.421956 8.979512 30 C 10.209960 5.203197 12.118234 2.791769 10.042128 31 C 11.472138 6.616984 13.395280 4.229745 11.160855 32 H 4.769906 4.230655 4.837876 5.697189 5.924880 33 H 3.245941 3.816547 6.102168 4.690349 3.888579 34 H 2.642891 4.443043 5.188466 5.969769 4.134629 35 H 6.321151 4.869406 5.695652 4.862484 6.510617 36 H 5.984874 5.798554 4.303499 6.374879 6.461477 37 H 6.875287 4.678237 5.931025 5.331026 7.535730 38 H 3.771035 5.621914 5.057843 5.622005 3.251367 39 H 4.681256 7.217056 3.372359 7.354224 4.239316 40 H 4.580717 8.523519 2.163012 9.986182 5.828806 41 H 5.642681 9.388624 2.141469 9.781380 5.301357 42 H 1.081183 6.860311 4.882229 8.271658 3.152297 43 H 7.556109 1.079913 9.796086 2.941719 8.487515 44 H 3.135697 8.551170 5.751584 8.773850 1.080495 45 H 9.161716 2.727304 11.317064 2.161939 9.694127 46 H 7.452110 4.030746 8.802836 2.146602 7.216419 47 H 10.967302 5.068589 13.169406 3.406316 11.137836 48 H 9.607201 5.890281 11.100388 3.406658 9.083308 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805643 6.152139 8.075715 7.531145 8.391602 33 H 5.790988 4.968515 6.890022 6.212706 7.070270 34 H 7.000871 6.436876 8.233017 7.758050 8.565582 35 H 6.182780 4.661274 7.123078 5.844551 6.977063 36 H 7.650670 6.348499 8.708104 7.583906 8.677953 37 H 6.461631 5.534653 7.555180 6.775342 7.690780 38 H 6.961052 5.265403 7.823492 6.355139 7.558981 39 H 8.745038 6.945289 9.631411 8.024845 9.310724 40 H 11.157116 10.229989 12.392806 11.561927 12.577255 41 H 11.162613 9.422462 12.094653 10.502272 11.793800 42 H 9.285905 8.598185 10.441533 9.833462 10.689227 43 H 2.916432 4.304150 4.247116 5.302382 5.277114 44 H 9.946142 8.446728 10.719037 9.338820 10.440336 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395804 3.329844 0.000000 34 H 9.944217 2.562704 1.782589 0.000000 35 H 8.225649 3.061660 4.268072 4.699099 0.000000 36 H 9.962456 2.502750 4.747441 4.522412 1.777525 37 H 9.003384 2.488262 4.908821 4.831631 1.774765 38 H 8.739333 4.038688 2.567065 3.506802 3.449901 39 H 10.467708 4.299869 4.513671 4.670840 3.444444 40 H 13.942298 4.520550 6.127526 4.696457 6.455542 41 H 12.944059 5.784574 6.577341 6.217746 5.485605 42 H 11.998128 4.678493 3.636802 2.534851 6.706991 43 H 6.619226 5.166827 4.631556 5.204889 5.931998 44 H 11.470914 6.865008 4.778154 5.186414 7.124641 45 H 4.587410 6.826088 5.996162 7.005287 6.638249 46 H 4.600929 5.591828 4.464435 5.936722 3.820822 47 H 2.674192 8.951257 7.785065 9.073327 8.137826 48 H 2.673171 8.067467 6.698072 8.297812 6.072979 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962854 4.800758 0.000000 39 H 3.093385 4.631364 2.391063 0.000000 40 H 4.977877 6.202297 5.988743 4.955757 0.000000 41 H 4.459627 6.229435 4.725970 2.502005 4.297544 42 H 6.205801 6.991649 4.582238 5.346666 4.211604 43 H 6.842892 5.655451 6.600202 8.272014 9.364262 44 H 7.148110 8.296819 3.768501 4.600372 6.604089 45 H 7.950583 6.661328 7.481494 9.248916 11.196137 46 H 5.532129 4.945137 4.343743 5.923245 9.467846 47 H 9.688494 8.460755 8.857913 10.691079 13.300751 48 H 7.839237 7.199047 6.447348 8.003404 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.128379 0.000000 43 H 10.430957 7.511410 0.000000 44 H 5.504394 4.168697 9.340401 0.000000 45 H 11.600743 9.309154 2.267585 10.392431 0.000000 46 H 8.400493 8.019916 4.773714 7.653145 4.295278 47 H 13.147827 11.269414 4.703297 11.666480 2.461430 48 H 10.446687 10.252932 6.322229 9.328070 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894069 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7558285095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1472 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2630 2173. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000743 -0.000003513 -0.000002008 2 9 0.000000382 -0.000002436 -0.000000158 3 9 -0.000000243 0.000001279 0.000000510 4 8 -0.000000419 0.000001461 0.000000704 5 7 0.000000029 -0.000001204 0.000002985 6 7 0.000000173 -0.000000485 -0.000001513 7 7 -0.000000693 -0.000000381 0.000003603 8 7 -0.000000648 -0.000001741 0.000004704 9 7 -0.000000434 0.000002745 -0.000000978 10 6 0.000000067 0.000000003 0.000000277 11 6 0.000000139 -0.000000455 -0.000001566 12 6 0.000000187 -0.000001279 0.000001444 13 6 -0.000000119 0.000000399 0.000000237 14 6 -0.000000009 0.000000938 -0.000002797 15 6 0.000000300 -0.000000794 -0.000001635 16 6 0.000000211 -0.000000877 0.000000071 17 6 -0.000000421 0.000001953 0.000000638 18 6 0.000000267 -0.000001254 -0.000001674 19 6 0.000000115 -0.000000611 0.000000172 20 6 -0.000000410 0.000002262 0.000000676 21 6 0.000000616 -0.000001669 0.000004122 22 6 0.000000618 -0.000002449 -0.000001822 23 6 -0.000000285 0.000000982 0.000000423 24 6 0.000000188 -0.000000343 -0.000001503 25 6 0.000000184 0.000000911 0.000005913 26 6 0.000000409 -0.000001120 -0.000001923 27 6 -0.000000180 0.000001387 -0.000001076 28 6 0.000000148 -0.000000362 -0.000001788 29 6 -0.000000303 0.000002094 -0.000000755 30 6 -0.000000129 0.000001277 -0.000001268 31 6 -0.000000458 0.000002101 -0.000001001 32 1 0.000000474 -0.000001417 -0.000001981 33 1 0.000000130 -0.000001420 0.000001596 34 1 0.000000434 -0.000002607 0.000000980 35 1 -0.000000229 0.000002024 -0.000002384 36 1 -0.000000100 0.000001480 -0.000002710 37 1 0.000000127 0.000000667 -0.000004036 38 1 -0.000000446 0.000001521 0.000001885 39 1 -0.000000550 0.000002912 0.000000787 40 1 0.000000309 -0.000001604 -0.000000022 41 1 -0.000000734 0.000003472 0.000000906 42 1 0.000000373 -0.000003124 0.000003363 43 1 0.000000848 -0.000003683 -0.000002018 44 1 -0.000000608 0.000001004 0.000006138 45 1 0.000000588 -0.000002401 -0.000002342 46 1 -0.000000332 0.000001962 -0.000000674 47 1 0.000000307 -0.000000994 -0.000002084 48 1 -0.000000615 0.000003388 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006138 RMS 0.000001701 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 0.000000075 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= -2.00D-11 DEPred=-3.41D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.17537451D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47954 0.52046 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 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 -0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 -0.00000 2.55399 R4 2.53282 -0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 0.00000 0.00000 0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 -0.00000 0.00000 2.49823 R13 2.49963 0.00000 0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 0.00000 -0.00000 2.56153 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 -0.00000 0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 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-0.00000 -0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12045 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 -0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D111 3.12427 0.00000 -0.00000 0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 -0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 -0.00000 0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.173523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551653 2.612942 2 9 0 -3.555104 -0.922804 1.741025 3 9 0 -6.939254 -0.986346 -1.489693 4 8 0 -0.783660 0.305893 -1.222781 5 7 0 -2.202662 2.004555 0.783890 6 7 0 1.568932 -1.037419 0.238787 7 7 0 -1.993805 2.742336 -0.326045 8 7 0 -3.828353 3.466529 0.764695 9 7 0 8.696015 0.782062 -1.730443 10 6 0 -1.506524 -0.179907 -0.117322 11 6 0 -0.867713 -1.538435 0.290347 12 6 0 -1.386795 0.833845 1.046044 13 6 0 -2.976339 -0.397637 -0.489750 14 6 0 -0.783185 -2.491326 -0.904669 15 6 0 0.498404 -1.350268 0.899356 16 6 0 -3.934560 -0.763540 0.453687 17 6 0 -3.420671 -0.238472 -1.802995 18 6 0 2.668657 -0.933051 1.066941 19 6 0 -5.270123 -0.967435 0.153965 20 6 0 -4.752578 -0.434101 -2.157531 21 6 0 -3.305251 2.438816 1.412645 22 6 0 2.415553 -1.174325 2.389867 23 6 0 -5.652258 -0.795302 -1.167871 24 6 0 3.973395 -0.574189 0.479871 25 6 0 -2.992460 3.607958 -0.292975 26 6 0 5.157651 -0.666686 1.223317 27 6 0 4.033518 -0.131370 -0.847766 28 6 0 6.374795 -0.316720 0.660795 29 6 0 5.246251 0.219603 -1.421602 30 6 0 6.420269 0.128632 -0.665914 31 6 0 7.680868 0.490574 -1.255543 32 1 0 -1.519941 -1.970046 1.056763 33 1 0 -0.342301 1.143736 1.130160 34 1 0 -1.717413 0.407346 1.992958 35 1 0 -0.124242 -2.073193 -1.666314 36 1 0 -1.773023 -2.650717 -1.338314 37 1 0 -0.383654 -3.455795 -0.584229 38 1 0 -1.025749 1.241041 -1.342341 39 1 0 -2.695435 0.037632 -2.559354 40 1 0 -5.980281 -1.247155 0.921830 41 1 0 -5.094464 -0.311552 -3.178030 42 1 0 -3.673173 1.985845 2.322814 43 1 0 3.094756 -1.143889 3.228896 44 1 0 -3.114146 4.364723 -1.054531 45 1 0 5.135037 -1.025880 2.246377 46 1 0 3.116495 -0.064103 -1.421032 47 1 0 7.289149 -0.391484 1.238415 48 1 0 5.289828 0.564488 -2.448566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531811 4.239662 6.295431 0.000000 5 N 4.975186 3.363723 6.045657 2.987598 0.000000 6 N 2.561260 5.340936 8.682135 3.078207 4.876029 7 N 5.885889 4.488171 6.301953 2.864408 1.349036 8 N 7.044496 4.504900 5.881162 4.817658 2.186460 9 N 9.345423 12.847084 15.736800 9.505194 11.251556 10 C 3.802658 2.863918 5.661122 1.407328 2.463467 11 C 2.834567 3.115371 6.351138 2.387083 3.818173 12 C 3.569626 2.875826 6.369683 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140470 6.364307 2.815250 5.007903 15 C 1.744671 4.161977 7.820406 2.981614 4.308587 16 C 5.224515 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754416 3.634101 18 C 2.535090 6.260167 9.942393 4.323923 5.695559 19 C 6.535731 2.337101 2.342641 4.862627 4.317273 20 C 7.373150 4.107494 2.352134 4.144111 4.593590 21 C 5.819587 3.386849 5.775922 4.225310 1.341499 22 C 1.715362 6.011073 10.129103 5.047498 5.832010 23 C 7.479773 3.588312 1.340308 4.991882 4.852657 24 C 3.981170 7.641357 11.096620 5.128660 6.699704 25 C 7.008955 4.998152 6.173892 4.080069 2.086701 26 C 4.698799 8.731879 12.401521 6.498345 7.842374 27 C 4.972761 8.057008 11.024734 4.851499 6.790759 28 C 6.074041 10.006854 13.503218 7.428256 8.886857 29 C 6.290230 9.421844 12.245222 6.033805 7.970982 30 C 6.756128 10.315374 13.431256 7.227594 8.942928 31 C 8.189864 11.714270 14.696397 8.466607 10.204685 32 H 2.789596 2.388895 6.068036 3.304289 4.042032 33 H 3.266885 3.868572 7.410848 2.536357 2.078907 34 H 3.216438 2.282515 6.429530 3.350099 2.061162 35 H 4.400099 4.970328 6.903392 2.508307 5.191469 36 H 4.818931 3.955228 5.429825 3.119893 5.134189 37 H 3.892180 4.677707 7.063564 3.836411 5.915738 38 H 5.159660 4.537290 6.320799 0.973346 2.547339 39 H 6.418625 4.489401 4.494741 2.348036 3.910101 40 H 6.953088 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424360 42 H 5.676773 2.968612 5.834073 4.872655 2.128624 43 H 2.451553 6.817864 11.089240 6.079589 6.629735 44 H 7.964969 5.997292 6.592021 4.683329 3.127458 45 H 4.424565 8.705433 12.639157 6.988537 8.072436 46 H 4.904315 7.432780 10.098185 3.922680 6.118371 47 H 6.775134 10.868888 14.499789 8.468416 9.800105 48 H 7.116330 9.899369 12.364261 6.201345 8.286131 6 7 8 9 10 6 N 0.000000 7 N 5.224814 0.000000 8 N 7.049313 2.253827 0.000000 9 N 7.614703 10.958433 13.049592 0.000000 10 C 3.212564 2.969935 4.411955 10.373974 0.000000 11 C 2.488154 4.469118 5.834386 10.046551 1.555593 12 C 3.590211 2.427638 3.601581 10.458232 1.547724 13 C 4.647534 3.294177 4.151065 11.797239 1.531818 14 C 2.992288 5.402927 6.896076 10.062415 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514491 4.082362 4.242816 12.910876 2.561648 17 C 5.450076 3.619744 4.526176 12.159804 2.551252 18 C 1.380626 6.098150 7.852311 6.862654 4.404752 19 C 6.839938 4.972632 4.702312 14.200871 3.854669 20 C 6.787327 4.588563 4.960697 13.510222 3.842386 21 C 6.100805 2.198877 1.322750 12.516159 3.526178 22 C 2.315741 6.492984 7.947645 7.761998 4.759994 23 C 7.360903 5.158278 5.022415 14.445674 4.320819 24 C 2.460518 6.874323 8.790665 5.387768 5.526446 25 C 6.532120 1.322008 1.355502 12.110840 4.072687 26 C 3.739739 8.072501 9.901619 4.831520 6.815093 27 C 2.841779 6.697686 8.795107 4.832428 5.588198 28 C 4.877891 8.964660 10.882462 3.509046 7.920818 29 C 4.226071 7.744858 9.882857 3.508934 6.889174 30 C 5.070861 8.817233 10.873015 2.595999 7.951741 31 C 6.474840 9.976658 12.058186 1.158023 9.281878 32 H 3.328665 4.933888 5.913579 10.941132 2.140853 33 H 3.033940 2.720941 4.204937 9.487097 2.159551 34 H 3.995563 3.302476 3.914499 11.065424 2.200596 35 H 2.751195 5.336750 7.093572 9.271113 2.809734 36 H 4.032200 5.491671 6.787322 11.024450 2.768889 37 H 3.215351 6.409061 7.848829 10.085317 3.494321 38 H 3.797856 2.055207 4.152949 9.740327 1.936726 39 H 5.212499 3.577062 4.908171 11.445803 2.724766 40 H 7.582951 5.776264 5.184043 15.051443 4.715227 41 H 7.523454 5.203281 5.605535 13.909307 4.717900 42 H 6.400232 3.226300 2.155050 13.071909 3.916519 43 H 3.358605 7.323510 8.675118 7.725182 5.770460 44 H 7.265468 2.101903 2.150913 12.360106 4.910853 45 H 4.092390 8.463876 10.135062 5.635984 7.100216 46 H 2.469271 5.932138 8.091581 5.651793 4.804724 47 H 5.842720 9.921774 11.777416 3.488639 8.902058 48 H 4.861382 7.892998 10.093964 3.487858 7.223518 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530191 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888916 3.861471 2.489777 0.000000 16 C 3.167443 3.064903 1.393609 3.842075 4.493777 17 C 3.548180 3.661085 1.395485 3.583110 4.888552 18 C 3.670899 4.423692 5.880131 4.269740 2.216338 19 C 4.441380 4.372717 2.449588 4.855467 5.829070 20 C 4.722694 4.816542 2.436770 4.643051 6.144650 21 C 4.797882 2.528004 3.431145 6.003087 5.393367 22 C 3.914127 4.505158 6.161813 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512454 24 C 4.939840 5.570884 7.019269 5.312007 3.585224 25 C 5.598229 3.473735 4.010458 6.515852 6.179950 26 C 6.159171 6.716605 8.316777 6.568954 4.720256 27 C 5.224672 5.822194 7.024042 5.364071 4.127370 28 C 7.354165 7.855857 9.421996 7.643053 5.971357 29 C 6.588021 7.103792 8.298212 6.631022 5.513020 30 C 7.537123 8.023613 9.412982 7.668828 6.301246 31 C 8.921036 9.361499 10.721540 8.980815 7.721405 32 H 1.095026 2.807071 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189103 2.641989 34 H 2.721568 1.089888 2.897712 4.203727 3.032328 35 H 2.160379 4.171546 3.510875 1.090479 2.737329 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686443 3.765761 3.750083 39 H 3.734347 3.917319 2.133454 3.576354 4.908110 40 H 5.159648 5.044413 3.426063 5.647466 6.479544 41 H 5.603598 5.735987 3.423553 5.339168 6.998870 42 H 4.941870 2.860904 3.751944 6.230067 5.527923 43 H 4.948928 5.362888 7.158450 5.825836 3.494337 44 H 6.457742 4.456822 4.797712 7.243013 7.037706 45 H 6.334175 6.887210 8.583443 6.863087 4.839221 46 H 4.579999 5.212715 6.172614 4.622288 3.727308 47 H 8.291485 8.764156 10.409939 8.611894 6.866473 48 H 7.059691 7.540699 8.549395 6.971592 6.150822 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633799 6.767488 0.000000 19 C 1.383884 2.789543 7.991178 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401575 4.185873 6.868521 4.128867 4.805680 22 C 6.651426 7.246891 1.368359 8.006976 8.521083 23 C 2.362402 2.386089 8.616901 1.386689 1.385395 24 C 7.910265 7.745735 1.475051 9.257617 9.116914 25 C 4.533768 4.154340 7.383656 5.130470 4.786733 26 C 9.125240 9.106566 2.508086 10.486774 10.473627 27 C 8.098375 7.515908 2.484279 9.394690 8.888341 28 C 10.321111 10.100869 3.778925 11.674091 11.479336 29 C 9.421813 8.687395 3.763701 10.699793 10.047163 30 C 10.453323 9.913215 4.266679 11.770251 11.286013 31 C 11.807305 11.138913 5.704639 13.108801 12.500367 32 H 2.765817 3.845692 4.315068 3.985491 4.810484 33 H 4.123063 4.471048 3.658265 5.449168 5.722676 34 H 2.942120 4.210396 4.678865 4.230091 5.210261 35 H 4.552814 3.775093 4.070736 5.569219 4.934512 36 H 3.383038 2.957973 5.335180 4.158130 3.802927 37 H 4.575417 4.589121 4.290361 5.533032 5.540164 38 H 3.962984 2.852510 4.917311 5.013084 4.166520 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655856 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334828 4.694001 7.093376 3.997001 5.205261 43 H 7.566883 8.281938 2.213608 8.913895 9.544529 44 H 5.408039 4.673709 8.124523 5.877126 5.189390 45 H 9.248792 9.498293 2.735455 10.613621 10.840181 46 H 7.329473 6.550637 2.673134 8.580908 7.912120 47 H 11.257258 11.134354 4.655281 12.619154 12.511492 48 H 9.760945 8.771220 4.633783 10.983283 10.096127 21 22 23 24 25 21 C 0.000000 22 C 6.836472 0.000000 23 C 4.756787 8.825572 0.000000 24 C 7.932652 2.536754 9.768170 0.000000 25 C 2.091380 7.701589 5.218109 8.161543 0.000000 26 C 9.016690 3.022852 11.071967 1.401331 9.327166 27 C 8.097706 3.766674 9.713780 1.400830 7.978391 28 C 10.092648 4.404631 12.174689 2.421930 10.200894 29 C 9.278257 4.948048 10.948603 2.421955 8.979482 30 C 10.209951 5.203195 12.118231 2.791768 10.042124 31 C 11.472127 6.616982 13.395276 4.229744 11.160849 32 H 4.769911 4.230656 4.837878 5.697189 5.924882 33 H 3.245937 3.816546 6.102169 4.690349 3.888579 34 H 2.642890 4.443042 5.188469 5.969769 4.134629 35 H 6.321157 4.869407 5.695648 4.862485 6.510622 36 H 5.984885 5.798554 4.303497 6.374879 6.461484 37 H 6.875294 4.678238 5.931024 5.331026 7.535735 38 H 3.771040 5.621915 5.057837 5.622007 3.251371 39 H 4.681275 7.217051 3.372359 7.354217 4.239330 40 H 4.580727 8.523524 2.163012 9.986185 5.828803 41 H 5.642704 9.388621 2.141469 9.781375 5.301370 42 H 1.081183 6.860303 4.882257 8.271652 3.152297 43 H 7.556099 1.079913 9.796087 2.941717 8.487509 44 H 3.135697 8.551170 5.751584 8.773852 1.080495 45 H 9.161752 2.727310 11.317066 2.161938 9.694172 46 H 7.452057 4.030740 8.802828 2.146602 7.216361 47 H 10.967327 5.068591 13.169407 3.406316 11.137871 48 H 9.607155 5.890276 11.100380 3.406658 9.083257 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805639 6.152143 8.075712 7.531149 8.391602 33 H 5.791008 4.968488 6.890037 6.212682 7.070266 34 H 7.000885 6.436857 8.233028 7.758033 8.565579 35 H 6.182768 4.661294 7.123069 5.844569 6.977067 36 H 7.650658 6.348516 8.708095 7.583922 8.677956 37 H 6.461610 5.534678 7.555164 6.775365 7.690783 38 H 6.961067 5.265386 7.823504 6.355124 7.558981 39 H 8.745034 6.945279 9.631407 8.024834 9.310717 40 H 11.157122 10.229986 12.392811 11.561923 12.577256 41 H 11.162609 9.422454 12.094648 10.502264 11.793793 42 H 9.285918 8.598155 10.441541 9.833432 10.689215 43 H 2.916437 4.304142 4.247118 5.302374 5.277110 44 H 9.946170 8.446697 10.719060 9.338790 10.440333 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148569 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156836 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395799 3.329844 0.000000 34 H 9.944213 2.562703 1.782589 0.000000 35 H 8.225654 3.061660 4.268073 4.699099 0.000000 36 H 9.962460 2.502750 4.747442 4.522413 1.777525 37 H 9.003388 2.488263 4.908821 4.831631 1.774765 38 H 8.739332 4.038688 2.567067 3.506803 3.449901 39 H 10.467700 4.299867 4.513670 4.670841 3.444435 40 H 13.942297 4.520555 6.127527 4.696460 6.455542 41 H 12.944052 5.784574 6.577342 6.217750 5.485596 42 H 11.998114 4.678501 3.636796 2.534850 6.706999 43 H 6.619221 5.166829 4.631552 5.204886 5.932001 44 H 11.470910 6.865009 4.778155 5.186414 7.124644 45 H 4.587410 6.826079 5.996199 7.005314 6.638225 46 H 4.600929 5.591836 4.464384 5.936688 3.820862 47 H 2.674192 8.951252 7.785091 9.073347 8.137811 48 H 2.673171 8.067474 6.698035 8.297786 6.073008 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962855 4.800759 0.000000 39 H 3.093381 4.631358 2.391060 0.000000 40 H 4.977877 6.202301 5.988738 4.955757 0.000000 41 H 4.459621 6.229430 4.725965 2.502005 4.297544 42 H 6.205815 6.991658 4.582243 5.346687 4.211626 43 H 6.842894 5.655454 6.600201 8.272009 9.364268 44 H 7.148115 8.296823 3.768504 4.600383 6.604082 45 H 7.950559 6.661288 7.481518 9.248913 11.196146 46 H 5.532161 4.945186 4.343706 5.923231 9.467838 47 H 9.688479 8.460729 8.857932 10.691076 13.300758 48 H 7.839264 7.199084 6.447322 8.003391 11.901973 41 42 43 44 45 41 H 0.000000 42 H 6.128408 0.000000 43 H 10.430954 7.511397 0.000000 44 H 5.504403 4.168697 9.340397 0.000000 45 H 11.600739 9.309184 2.267602 10.392479 0.000000 46 H 8.400484 8.019867 4.773703 7.653085 4.295278 47 H 13.147823 11.269433 4.703303 11.666519 2.461431 48 H 10.446678 10.252888 6.322219 9.328016 4.959407 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7555778643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3319 2965. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000689 -0.000003104 -0.000001919 2 9 0.000000474 -0.000002420 -0.000000255 3 9 -0.000000274 0.000001279 0.000000505 4 8 -0.000000262 0.000001347 0.000000621 5 7 -0.000000033 -0.000001336 0.000003224 6 7 0.000000077 -0.000000150 -0.000001481 7 7 -0.000000009 0.000000461 0.000003670 8 7 0.000000230 -0.000001358 0.000005226 9 7 -0.000000541 0.000002726 -0.000000911 10 6 0.000000115 -0.000000014 0.000000208 11 6 0.000000162 -0.000000436 -0.000001592 12 6 0.000000275 -0.000001501 0.000001429 13 6 -0.000000092 0.000000368 0.000000392 14 6 -0.000000027 0.000001008 -0.000002772 15 6 0.000000450 -0.000001075 -0.000001747 16 6 0.000000106 -0.000000923 0.000000293 17 6 -0.000000505 0.000001949 0.000000436 18 6 0.000000221 -0.000001084 -0.000001684 19 6 0.000000063 -0.000000594 0.000000020 20 6 -0.000000519 0.000002248 0.000000702 21 6 -0.000000167 -0.000001725 0.000003794 22 6 0.000000678 -0.000002852 -0.000001832 23 6 -0.000000126 0.000000983 0.000000505 24 6 0.000000228 -0.000000308 -0.000001485 25 6 -0.000000718 0.000000032 0.000005401 26 6 0.000000298 -0.000001097 -0.000001901 27 6 -0.000000233 0.000001285 -0.000001004 28 6 0.000000099 -0.000000365 -0.000001618 29 6 -0.000000398 0.000002080 -0.000000888 30 6 -0.000000204 0.000001276 -0.000001233 31 6 -0.000000114 0.000002164 -0.000001197 32 1 0.000000347 -0.000001435 -0.000001919 33 1 0.000000213 -0.000001400 0.000001598 34 1 0.000000379 -0.000002618 0.000001026 35 1 -0.000000233 0.000002018 -0.000002392 36 1 -0.000000128 0.000001479 -0.000002729 37 1 0.000000120 0.000000677 -0.000004034 38 1 -0.000000432 0.000001599 0.000001887 39 1 -0.000000563 0.000002919 0.000000783 40 1 0.000000336 -0.000001606 -0.000000019 41 1 -0.000000704 0.000003490 0.000000921 42 1 0.000000390 -0.000003182 0.000003360 43 1 0.000000835 -0.000003754 -0.000002035 44 1 -0.000000530 0.000000980 0.000006201 45 1 0.000000597 -0.000002340 -0.000002345 46 1 -0.000000315 0.000001915 -0.000000708 47 1 0.000000345 -0.000000946 -0.000002043 48 1 -0.000000599 0.000003341 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001694 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 0.000000067 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= 1.59D-11 DEPred=-3.17D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.32445619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41206 0.58794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 -0.00000 -0.00000 2.53282 R5 2.65946 0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 -0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 0.00000 0.00000 2.53507 R10 2.44955 -0.00000 -0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 0.00000 2.60901 R12 2.49823 0.00000 -0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49963 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 -0.00000 0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 -0.00000 0.00000 -0.00000 2.93964 R17 2.92477 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 R21 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 -0.00000 0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 0.00000 0.00000 -0.00000 0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 -0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R49 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 A1 1.56106 -0.00000 0.00000 -0.00000 -0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 0.00000 1.87589 A3 2.09775 0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26362 -0.00000 -0.00000 0.00000 -0.00000 2.26362 A6 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 -0.00000 0.00000 1.79201 A9 1.87171 0.00000 -0.00000 0.00000 0.00000 1.87171 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A12 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A13 1.91093 0.00000 -0.00000 0.00000 0.00000 1.91093 A14 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A15 1.94092 0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 -0.00000 0.00000 -0.00000 0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 -0.00000 -0.00000 0.00000 0.00000 1.91126 A20 1.88201 0.00000 0.00000 -0.00000 0.00000 1.88201 A21 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 0.00000 1.87776 A24 1.89395 0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 -0.00000 -0.00000 0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 0.00000 0.00000 1.91140 A27 2.13232 -0.00000 -0.00000 0.00000 -0.00000 2.13232 A28 2.11543 0.00000 0.00000 -0.00000 0.00000 2.11543 A29 2.03543 0.00000 -0.00000 0.00000 -0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 -0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 -0.00000 -0.00000 -0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 0.00000 2.11387 A38 2.18055 -0.00000 0.00000 -0.00000 0.00000 2.18055 A39 2.07455 0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 -0.00000 0.00000 -0.00000 2.00342 A46 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A47 2.20346 0.00000 0.00000 -0.00000 0.00000 2.20346 A48 2.04217 0.00000 -0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 0.00000 0.00000 2.11471 A50 2.12630 0.00000 0.00000 -0.00000 -0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 0.00000 0.00000 2.06694 A52 2.12470 -0.00000 -0.00000 0.00000 -0.00000 2.12470 A53 2.09155 0.00000 0.00000 -0.00000 0.00000 2.09155 A54 1.92512 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -3.13882 D115 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 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 0.000017 0.000004 NO Predicted change in Energy=-2.809063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551655 2.612939 2 9 0 -3.555104 -0.922813 1.741022 3 9 0 -6.939253 -0.986343 -1.489698 4 8 0 -0.783660 0.305900 -1.222777 5 7 0 -2.202665 2.004554 0.783899 6 7 0 1.568932 -1.037417 0.238786 7 7 0 -1.993805 2.742340 -0.326033 8 7 0 -3.828359 3.466525 0.764704 9 7 0 8.696018 0.782052 -1.730447 10 6 0 -1.506524 -0.179905 -0.117321 11 6 0 -0.867712 -1.538433 0.290345 12 6 0 -1.386797 0.833843 1.046049 13 6 0 -2.976339 -0.397635 -0.489751 14 6 0 -0.783183 -2.491320 -0.904674 15 6 0 0.498404 -1.350267 0.899354 16 6 0 -3.934560 -0.763544 0.453685 17 6 0 -3.420671 -0.238463 -1.802995 18 6 0 2.668658 -0.933050 1.066940 19 6 0 -5.270122 -0.967439 0.153961 20 6 0 -4.752577 -0.434092 -2.157532 21 6 0 -3.305258 2.438809 1.412650 22 6 0 2.415553 -1.174327 2.389865 23 6 0 -5.652257 -0.795299 -1.167874 24 6 0 3.973396 -0.574189 0.479870 25 6 0 -2.992462 3.607959 -0.292963 26 6 0 5.157648 -0.666656 1.223326 27 6 0 4.033523 -0.131402 -0.847778 28 6 0 6.374792 -0.316692 0.660803 29 6 0 5.246257 0.219567 -1.421615 30 6 0 6.420271 0.128626 -0.665917 31 6 0 7.680871 0.490566 -1.255547 32 1 0 -1.519940 -1.970047 1.056759 33 1 0 -0.342303 1.143735 1.130167 34 1 0 -1.717416 0.407340 1.992961 35 1 0 -0.124241 -2.073185 -1.666318 36 1 0 -1.773021 -2.650711 -1.338320 37 1 0 -0.383652 -3.455790 -0.584237 38 1 0 -1.025749 1.241048 -1.342333 39 1 0 -2.695435 0.037645 -2.559352 40 1 0 -5.980281 -1.247163 0.921825 41 1 0 -5.094463 -0.311538 -3.178031 42 1 0 -3.673183 1.985833 2.322816 43 1 0 3.094756 -1.143895 3.228894 44 1 0 -3.114147 4.364728 -1.054516 45 1 0 5.135031 -1.025822 2.246395 46 1 0 3.116504 -0.064158 -1.421052 47 1 0 7.289143 -0.391433 1.238431 48 1 0 5.289837 0.564427 -2.448587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444226 0.000000 3 F 8.739891 4.679107 0.000000 4 O 4.531810 4.239663 6.295431 0.000000 5 N 4.975184 3.363726 6.045657 2.987598 0.000000 6 N 2.561260 5.340936 8.682136 3.078207 4.876031 7 N 5.885886 4.488175 6.301956 2.864409 1.349036 8 N 7.044495 4.504903 5.881158 4.817656 2.186460 9 N 9.345424 12.847087 15.736800 9.505196 11.251565 10 C 3.802657 2.863919 5.661122 1.407328 2.463467 11 C 2.834567 3.115370 6.351139 2.387083 3.818173 12 C 3.569624 2.875827 6.369683 2.406257 1.450836 13 C 4.989722 2.363710 4.129305 2.416636 2.826882 14 C 3.953375 4.140467 6.364307 2.815250 5.007903 15 C 1.744671 4.161977 7.820406 2.981614 4.308587 16 C 5.224515 1.351514 3.585325 3.725909 3.281899 17 C 6.219250 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260168 9.942393 4.323922 5.695561 19 C 6.535732 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593589 21 C 5.819586 3.386850 5.775916 4.225308 1.341499 22 C 1.715362 6.011074 10.129104 5.047497 5.832011 23 C 7.479774 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641359 11.096620 5.128660 6.699707 25 C 7.008952 4.998155 6.173892 4.080068 2.086701 26 C 4.698799 8.731877 12.401520 6.498341 7.842363 27 C 4.972762 8.057014 11.024736 4.851507 6.790782 28 C 6.074041 10.006853 13.503218 7.428253 8.886850 29 C 6.290232 9.421850 12.245223 6.033812 7.971003 30 C 6.756129 10.315376 13.431256 7.227596 8.942935 31 C 8.189865 11.714273 14.696397 8.466609 10.204693 32 H 2.789597 2.388893 6.068037 3.304289 4.042031 33 H 3.266882 3.868572 7.410848 2.536358 2.078907 34 H 3.216437 2.282516 6.429529 3.350099 2.061162 35 H 4.400099 4.970326 6.903391 2.508308 5.191470 36 H 4.818931 3.955224 5.429824 3.119894 5.134189 37 H 3.892182 4.677704 7.063564 3.836412 5.915738 38 H 5.159658 4.537291 6.320800 0.973346 2.547339 39 H 6.418626 4.489401 4.494741 2.348036 3.910099 40 H 6.953088 2.580265 2.608274 5.832339 4.986288 41 H 8.325533 5.190410 2.590189 4.773601 5.424359 42 H 5.676774 2.968611 5.834064 4.872652 2.128624 43 H 2.451553 6.817865 11.089241 6.079589 6.629736 44 H 7.964966 5.997296 6.592023 4.683328 3.127458 45 H 4.424565 8.705427 12.639157 6.988530 8.072413 46 H 4.904317 7.432789 10.098187 3.922696 6.118409 47 H 6.775134 10.868885 14.499788 8.468411 9.800090 48 H 7.116332 9.899378 12.364263 6.201356 8.286163 6 7 8 9 10 6 N 0.000000 7 N 5.224814 0.000000 8 N 7.049314 2.253827 0.000000 9 N 7.614702 10.958440 13.049604 0.000000 10 C 3.212564 2.969936 4.411953 10.373977 0.000000 11 C 2.488154 4.469119 5.834385 10.046550 1.555593 12 C 3.590213 2.427639 3.601581 10.458239 1.547724 13 C 4.647535 3.294180 4.151063 11.797241 1.531818 14 C 2.992287 5.402929 6.896074 10.062411 2.546721 15 C 1.296247 4.945919 6.476147 8.869245 2.534386 16 C 5.514491 4.082366 4.242816 12.910878 2.561648 17 C 5.450077 3.619745 4.526171 12.159805 2.551252 18 C 1.380626 6.098149 7.852313 6.862654 4.404752 19 C 6.839938 4.972636 4.702310 14.200872 3.854669 20 C 6.787328 4.588566 4.960690 13.510222 3.842387 21 C 6.100807 2.198877 1.322750 12.516170 3.526176 22 C 2.315741 6.492983 7.947647 7.761999 4.759994 23 C 7.360903 5.158281 5.022410 14.445675 4.320819 24 C 2.460518 6.874324 8.790670 5.387768 5.526448 25 C 6.532121 1.322009 1.355502 12.110849 4.072687 26 C 3.739741 8.072487 9.901607 4.831520 6.815090 27 C 2.841776 6.697709 8.795133 4.832428 5.588206 28 C 4.877892 8.964650 10.882454 3.509046 7.920816 29 C 4.226068 7.744881 9.882882 3.508934 6.889180 30 C 5.070861 8.817238 10.873024 2.596000 7.951743 31 C 6.474840 9.976664 12.058197 1.158023 9.281881 32 H 3.328665 4.933889 5.913578 10.941131 2.140853 33 H 3.033943 2.720940 4.204937 9.487106 2.159551 34 H 3.995565 3.302476 3.914499 11.065432 2.200596 35 H 2.751194 5.336752 7.093570 9.271108 2.809734 36 H 4.032199 5.491674 6.787319 11.024445 2.768889 37 H 3.215350 6.409063 7.848827 10.085311 3.494321 38 H 3.797856 2.055207 4.152948 9.740331 1.936726 39 H 5.212500 3.577062 4.908164 11.445804 2.724767 40 H 7.582951 5.776268 5.184043 15.051445 4.715227 41 H 7.523455 5.203283 5.605527 13.909306 4.717900 42 H 6.400234 3.226300 2.155050 13.071922 3.916516 43 H 3.358605 7.323509 8.675121 7.725184 5.770460 44 H 7.265469 2.101903 2.150913 12.360115 4.910853 45 H 4.092395 8.463849 10.135036 5.635983 7.100210 46 H 2.469265 5.932180 8.091623 5.651793 4.804737 47 H 5.842722 9.921754 11.777398 3.488639 8.902054 48 H 4.861379 7.893034 10.094003 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060329 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064904 1.393609 3.842073 4.493777 17 C 3.548182 3.661084 1.395485 3.583112 4.888553 18 C 3.670899 4.423693 5.880131 4.269740 2.216338 19 C 4.441379 4.372717 2.449588 4.855465 5.829070 20 C 4.722695 4.816541 2.436770 4.643052 6.144651 21 C 4.797880 2.528004 3.431141 6.003085 5.393368 22 C 3.914127 4.505159 6.161813 4.777068 2.434757 23 C 5.056730 5.074418 2.789001 5.162717 6.512454 24 C 4.939840 5.570887 7.019270 5.312006 3.585224 25 C 5.598229 3.473735 4.010457 6.515851 6.179949 26 C 6.159173 6.716598 8.316775 6.568962 4.720258 27 C 5.224669 5.822212 7.024047 5.364057 4.127368 28 C 7.354166 7.855852 9.421995 7.643059 5.971358 29 C 6.588018 7.103809 8.298216 6.631009 5.513019 30 C 7.537123 8.023619 9.412984 7.668825 6.301246 31 C 8.921036 9.361505 10.721542 8.980811 7.721405 32 H 1.095026 2.807070 2.642966 2.159110 2.117219 33 H 2.859262 1.092738 3.455155 4.189103 2.641989 34 H 2.721568 1.089888 2.897711 4.203727 3.032329 35 H 2.160379 4.171546 3.510875 1.090479 2.737329 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750082 39 H 3.734349 3.917318 2.133454 3.576357 4.908111 40 H 5.159647 5.044414 3.426063 5.647464 6.479544 41 H 5.603599 5.735987 3.423553 5.339170 6.998871 42 H 4.941868 2.860904 3.751938 6.230064 5.527924 43 H 4.948928 5.362889 7.158451 5.825835 3.494337 44 H 6.457742 4.456822 4.797713 7.243013 7.037705 45 H 6.334180 6.887193 8.583440 6.863103 4.839225 46 H 4.579994 5.212746 6.172622 4.622264 3.727305 47 H 8.291487 8.764146 10.409936 8.611904 6.866475 48 H 7.059686 7.540723 8.549401 6.971573 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401573 4.185867 6.868524 4.128864 4.805673 22 C 6.651426 7.246891 1.368359 8.006977 8.521084 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745736 1.475051 9.257618 9.116915 25 C 4.533770 4.154338 7.383657 5.130472 4.786731 26 C 9.125239 9.106565 2.508086 10.486773 10.473626 27 C 8.098380 7.515911 2.484279 9.394693 8.888343 28 C 10.321110 10.100868 3.778926 11.674091 11.479336 29 C 9.421818 8.687398 3.763702 10.699797 10.047165 30 C 10.453324 9.913215 4.266679 11.770253 11.286013 31 C 11.807306 11.138914 5.704639 13.108802 12.500368 32 H 2.765816 3.845693 4.315068 3.985490 4.810485 33 H 4.123063 4.471047 3.658267 5.449168 5.722676 34 H 2.942120 4.210395 4.678868 4.230090 5.210260 35 H 4.552813 3.775094 4.070736 5.569217 4.934513 36 H 3.383036 2.957975 5.335180 4.158128 3.802929 37 H 4.575415 4.589123 4.290361 5.533030 5.540165 38 H 3.962985 2.852510 4.917311 5.013085 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334823 4.693993 7.093380 3.996994 5.205252 43 H 7.566884 8.281939 2.213608 8.913896 9.544530 44 H 5.408042 4.673708 8.124522 5.877129 5.189390 45 H 9.248788 9.498291 2.735456 10.613619 10.840181 46 H 7.329480 6.550643 2.673134 8.580914 7.912123 47 H 11.257255 11.134352 4.655281 12.619152 12.511491 48 H 9.760952 8.771224 4.633783 10.983287 10.096129 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756781 8.825573 0.000000 24 C 7.932657 2.536754 9.768171 0.000000 25 C 2.091380 7.701588 5.218109 8.161545 0.000000 26 C 9.016681 3.022851 11.071966 1.401331 9.327152 27 C 8.097730 3.766677 9.713782 1.400830 7.978416 28 C 10.092643 4.404630 12.174689 2.421930 10.200883 29 C 9.278281 4.948051 10.948605 2.421955 8.979507 30 C 10.209961 5.203197 12.118231 2.791769 10.042131 31 C 11.472138 6.616983 13.395277 4.229745 11.160858 32 H 4.769909 4.230656 4.837879 5.697189 5.924882 33 H 3.245938 3.816546 6.102169 4.690353 3.888579 34 H 2.642890 4.443044 5.188468 5.969773 4.134629 35 H 6.321155 4.869407 5.695648 4.862483 6.510622 36 H 5.984882 5.798554 4.303496 6.374878 6.461483 37 H 6.875292 4.678238 5.931024 5.331024 7.535734 38 H 3.771038 5.621913 5.057838 5.622007 3.251370 39 H 4.681268 7.217051 3.372359 7.354218 4.239326 40 H 4.580726 8.523525 2.163012 9.986186 5.828806 41 H 5.642696 9.388622 2.141469 9.781375 5.301366 42 H 1.081183 6.860307 4.882248 8.271658 3.152297 43 H 7.556103 1.079913 9.796087 2.941719 8.487510 44 H 3.135697 8.551168 5.751585 8.773854 1.080495 45 H 9.161729 2.727306 11.317065 2.161939 9.694144 46 H 7.452097 4.030744 8.802832 2.146602 7.216405 47 H 10.967313 5.068590 13.169406 3.406316 11.137851 48 H 9.607191 5.890279 11.100383 3.406658 9.083297 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391602 33 H 5.790998 4.968511 6.890031 6.212703 7.070274 34 H 7.000879 6.436874 8.233025 7.758049 8.565586 35 H 6.182776 4.661280 7.123075 5.844556 6.977063 36 H 7.650665 6.348504 8.708100 7.583910 8.677953 37 H 6.461622 5.534658 7.555172 6.775347 7.690778 38 H 6.961059 5.265400 7.823498 6.355137 7.558983 39 H 8.745033 6.945282 9.631406 8.024837 9.310718 40 H 11.157121 10.229989 12.392810 11.561927 12.577257 41 H 11.162609 9.422455 12.094647 10.502265 11.793793 42 H 9.285911 8.598178 10.441538 9.833456 10.689226 43 H 2.916434 4.304147 4.247116 5.302379 5.277113 44 H 9.946154 8.446722 10.719048 9.338815 10.440340 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083554 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395807 3.329843 0.000000 34 H 9.944221 2.562703 1.782589 0.000000 35 H 8.225650 3.061660 4.268074 4.699100 0.000000 36 H 9.962456 2.502750 4.747442 4.522412 1.777525 37 H 9.003383 2.488263 4.908821 4.831631 1.774765 38 H 8.739335 4.038688 2.567066 3.506803 3.449902 39 H 10.467701 4.299869 4.513670 4.670840 3.444438 40 H 13.942299 4.520554 6.127527 4.696459 6.455540 41 H 12.944052 5.784575 6.577341 6.217749 5.485598 42 H 11.998126 4.678498 3.636798 2.534851 6.706997 43 H 6.619224 5.166828 4.631553 5.204888 5.932000 44 H 11.470918 6.865009 4.778154 5.186414 7.124645 45 H 4.587410 6.826085 5.996177 7.005299 6.638241 46 H 4.600929 5.591831 4.464423 5.936715 3.820834 47 H 2.674192 8.951255 7.785078 9.073338 8.137820 48 H 2.673171 8.067469 6.698065 8.297808 6.072987 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962856 4.800759 0.000000 39 H 3.093384 4.631362 2.391059 0.000000 40 H 4.977875 6.202299 5.988739 4.955757 0.000000 41 H 4.459624 6.229433 4.725965 2.502005 4.297544 42 H 6.205810 6.991655 4.582241 5.346680 4.211620 43 H 6.842894 5.655453 6.600200 8.272009 9.364268 44 H 7.148115 8.296823 3.768504 4.600380 6.604087 45 H 7.950574 6.661313 7.481503 9.248912 11.196144 46 H 5.532138 4.945151 4.343733 5.923236 9.467844 47 H 9.688488 8.460744 8.857921 10.691074 13.300756 48 H 7.839245 7.199056 6.447343 8.003395 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128398 0.000000 43 H 10.430955 7.511403 0.000000 44 H 5.504401 4.168696 9.340397 0.000000 45 H 11.600740 9.309164 2.267591 10.392449 0.000000 46 H 8.400486 8.019904 4.773710 7.653130 4.295278 47 H 13.147822 11.269422 4.703300 11.666496 2.461430 48 H 10.446679 10.252921 6.322226 9.328058 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617517 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554430681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2528 2090. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 1472 493. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000673 -0.000003179 -0.000001985 2 9 0.000000470 -0.000002429 -0.000000153 3 9 -0.000000310 0.000001272 0.000000498 4 8 -0.000000331 0.000001421 0.000000643 5 7 -0.000000091 -0.000001131 0.000002949 6 7 0.000000173 -0.000000235 -0.000001470 7 7 -0.000000324 0.000000156 0.000003945 8 7 -0.000000177 -0.000001245 0.000005202 9 7 -0.000000461 0.000002749 -0.000000953 10 6 0.000000003 -0.000000015 0.000000289 11 6 0.000000176 -0.000000391 -0.000001549 12 6 0.000000210 -0.000001365 0.000001448 13 6 -0.000000142 0.000000349 0.000000266 14 6 -0.000000036 0.000001025 -0.000002753 15 6 0.000000284 -0.000001064 -0.000001690 16 6 0.000000260 -0.000000836 0.000000036 17 6 -0.000000392 0.000001918 0.000000651 18 6 0.000000369 -0.000001137 -0.000001642 19 6 0.000000012 -0.000000615 0.000000089 20 6 -0.000000446 0.000002264 0.000000669 21 6 0.000000328 -0.000002037 0.000003954 22 6 0.000000663 -0.000002724 -0.000001936 23 6 -0.000000166 0.000000980 0.000000493 24 6 0.000000090 -0.000000314 -0.000001537 25 6 -0.000000223 0.000000119 0.000005236 26 6 0.000000331 -0.000001136 -0.000001943 27 6 -0.000000188 0.000001335 -0.000000954 28 6 0.000000176 -0.000000348 -0.000001775 29 6 -0.000000372 0.000002110 -0.000000819 30 6 -0.000000167 0.000001259 -0.000001184 31 6 -0.000000320 0.000002115 -0.000001095 32 1 0.000000393 -0.000001445 -0.000001950 33 1 0.000000154 -0.000001422 0.000001613 34 1 0.000000409 -0.000002606 0.000000995 35 1 -0.000000228 0.000002012 -0.000002413 36 1 -0.000000112 0.000001482 -0.000002724 37 1 0.000000129 0.000000663 -0.000004041 38 1 -0.000000383 0.000001551 0.000001858 39 1 -0.000000607 0.000002896 0.000000796 40 1 0.000000322 -0.000001604 -0.000000010 41 1 -0.000000719 0.000003481 0.000000914 42 1 0.000000344 -0.000003151 0.000003400 43 1 0.000000844 -0.000003724 -0.000002012 44 1 -0.000000598 0.000001044 0.000006166 45 1 0.000000598 -0.000002404 -0.000002323 46 1 -0.000000318 0.000001960 -0.000000698 47 1 0.000000312 -0.000000994 -0.000002066 48 1 -0.000000613 0.000003386 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000021 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 3.05D-11 DEPred=-2.81D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.57979929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76991 0.23009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 0.00000 0.00000 3.29695 R2 3.24157 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54931 -0.00000 -0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 -0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 -0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 -0.00000 -0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 -0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 0.00000 -0.00000 0.00000 2.49963 R14 2.56153 0.00000 0.00000 -0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 -0.00000 0.00000 -0.00000 -0.00000 2.93964 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 -0.00000 -0.00000 0.00000 -0.00000 2.06498 R23 2.05959 0.00000 -0.00000 0.00000 0.00000 2.05959 R24 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 0.00000 0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 -0.00000 -0.00000 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0.00000 0.00000 3.14006 D98 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 -0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 -0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 -0.00000 -0.00000 0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13978 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.919184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757141 -1.551651 2.612940 2 9 0 -3.555104 -0.922812 1.741022 3 9 0 -6.939253 -0.986345 -1.489698 4 8 0 -0.783661 0.305900 -1.222778 5 7 0 -2.202666 2.004554 0.783897 6 7 0 1.568933 -1.037417 0.238786 7 7 0 -1.993808 2.742339 -0.326035 8 7 0 -3.828358 3.466526 0.764705 9 7 0 8.696019 0.782051 -1.730447 10 6 0 -1.506524 -0.179905 -0.117321 11 6 0 -0.867712 -1.538432 0.290345 12 6 0 -1.386798 0.833844 1.046049 13 6 0 -2.976339 -0.397635 -0.489751 14 6 0 -0.783183 -2.491320 -0.904674 15 6 0 0.498404 -1.350266 0.899354 16 6 0 -3.934560 -0.763543 0.453685 17 6 0 -3.420671 -0.238465 -1.802996 18 6 0 2.668658 -0.933049 1.066940 19 6 0 -5.270122 -0.967439 0.153961 20 6 0 -4.752577 -0.434094 -2.157532 21 6 0 -3.305257 2.438811 1.412651 22 6 0 2.415553 -1.174324 2.389866 23 6 0 -5.652257 -0.795301 -1.167874 24 6 0 3.973397 -0.574189 0.479870 25 6 0 -2.992464 3.607959 -0.292964 26 6 0 5.157649 -0.666661 1.223324 27 6 0 4.033523 -0.131397 -0.847776 28 6 0 6.374793 -0.316698 0.660802 29 6 0 5.246257 0.219572 -1.421613 30 6 0 6.420271 0.128626 -0.665917 31 6 0 7.680871 0.490565 -1.255547 32 1 0 -1.519940 -1.970046 1.056759 33 1 0 -0.342304 1.143736 1.130167 34 1 0 -1.717417 0.407341 1.992961 35 1 0 -0.124242 -2.073185 -1.666318 36 1 0 -1.773021 -2.650712 -1.338319 37 1 0 -0.383651 -3.455790 -0.584237 38 1 0 -1.025749 1.241048 -1.342335 39 1 0 -2.695435 0.037643 -2.559352 40 1 0 -5.980280 -1.247163 0.921825 41 1 0 -5.094463 -0.311542 -3.178032 42 1 0 -3.673180 1.985836 2.322818 43 1 0 3.094756 -1.143891 3.228895 44 1 0 -3.114150 4.364727 -1.054517 45 1 0 5.135032 -1.025832 2.246392 46 1 0 3.116504 -0.064149 -1.421049 47 1 0 7.289145 -0.391443 1.238429 48 1 0 5.289837 0.564436 -2.448584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444225 0.000000 3 F 8.739890 4.679107 0.000000 4 O 4.531809 4.239663 6.295432 0.000000 5 N 4.975183 3.363725 6.045656 2.987598 0.000000 6 N 2.561260 5.340936 8.682136 3.078208 4.876032 7 N 5.885885 4.488173 6.301954 2.864409 1.349036 8 N 7.044493 4.504903 5.881162 4.817658 2.186460 9 N 9.345424 12.847087 15.736800 9.505197 11.251567 10 C 3.802656 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351138 2.387083 3.818173 12 C 3.569623 2.875827 6.369682 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140467 6.364306 2.815250 5.007902 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224515 1.351514 3.585325 3.725909 3.281898 17 C 6.219249 3.611988 3.610803 2.754417 3.634100 18 C 2.535090 6.260168 9.942393 4.323923 5.695561 19 C 6.535731 2.337101 2.342641 4.862627 4.317273 20 C 7.373149 4.107494 2.352134 4.144111 4.593589 21 C 5.819584 3.386851 5.775920 4.225310 1.341499 22 C 1.715363 6.011074 10.129104 5.047497 5.832010 23 C 7.479773 3.588312 1.340308 4.991883 4.852657 24 C 3.981171 7.641359 11.096620 5.128661 6.699708 25 C 7.008951 4.998154 6.173892 4.080069 2.086701 26 C 4.698799 8.731878 12.401521 6.498342 7.842367 27 C 4.972762 8.057014 11.024736 4.851506 6.790780 28 C 6.074041 10.006853 13.503218 7.428254 8.886854 29 C 6.290231 9.421850 12.245224 6.033812 7.971003 30 C 6.756129 10.315376 13.431257 7.227597 8.942937 31 C 8.189864 11.714273 14.696398 8.466609 10.204695 32 H 2.789596 2.388893 6.068037 3.304289 4.042031 33 H 3.266880 3.868572 7.410848 2.536358 2.078907 34 H 3.216436 2.282515 6.429529 3.350099 2.061162 35 H 4.400100 4.970326 6.903390 2.508307 5.191469 36 H 4.818931 3.955224 5.429824 3.119894 5.134189 37 H 3.892183 4.677705 7.063564 3.836412 5.915738 38 H 5.159657 4.537291 6.320800 0.973346 2.547339 39 H 6.418625 4.489401 4.494742 2.348036 3.910100 40 H 6.953088 2.580265 2.608275 5.832339 4.986286 41 H 8.325532 5.190410 2.590189 4.773601 5.424359 42 H 5.676772 2.968613 5.834069 4.872654 2.128624 43 H 2.451553 6.817865 11.089241 6.079588 6.629735 44 H 7.964965 5.997295 6.592023 4.683329 3.127457 45 H 4.424565 8.705429 12.639157 6.988532 8.072419 46 H 4.904317 7.432788 10.098188 3.922694 6.118405 47 H 6.775134 10.868886 14.499789 8.468412 9.800095 48 H 7.116331 9.899377 12.364263 6.201355 8.286161 6 7 8 9 10 6 N 0.000000 7 N 5.224816 0.000000 8 N 7.049315 2.253827 0.000000 9 N 7.614702 10.958443 13.049605 0.000000 10 C 3.212565 2.969935 4.411955 10.373977 0.000000 11 C 2.488154 4.469118 5.834386 10.046551 1.555593 12 C 3.590214 2.427639 3.601581 10.458240 1.547724 13 C 4.647535 3.294178 4.151065 11.797242 1.531818 14 C 2.992287 5.402928 6.896075 10.062412 2.546721 15 C 1.296247 4.945919 6.476148 8.869245 2.534386 16 C 5.514492 4.082364 4.242818 12.910879 2.561648 17 C 5.450077 3.619744 4.526175 12.159806 2.551252 18 C 1.380626 6.098151 7.852314 6.862654 4.404753 19 C 6.839939 4.972634 4.702313 14.200873 3.854669 20 C 6.787328 4.588564 4.960695 13.510223 3.842387 21 C 6.100807 2.198877 1.322750 12.516171 3.526178 22 C 2.315741 6.492983 7.947645 7.761999 4.759994 23 C 7.360903 5.158279 5.022414 14.445675 4.320819 24 C 2.460518 6.874327 8.790670 5.387768 5.526448 25 C 6.532122 1.322008 1.355502 12.110852 4.072687 26 C 3.739741 8.072492 9.901610 4.831521 6.815091 27 C 2.841777 6.697708 8.795131 4.832428 5.588205 28 C 4.877892 8.964655 10.882457 3.509046 7.920817 29 C 4.226069 7.744881 9.882881 3.508934 6.889180 30 C 5.070861 8.817241 10.873025 2.596000 7.951744 31 C 6.474840 9.976667 12.058198 1.158023 9.281881 32 H 3.328665 4.933888 5.913579 10.941131 2.140853 33 H 3.033944 2.720941 4.204936 9.487107 2.159551 34 H 3.995566 3.302476 3.914499 11.065433 2.200596 35 H 2.751195 5.336750 7.093571 9.271110 2.809734 36 H 4.032199 5.491673 6.787321 11.024446 2.768889 37 H 3.215350 6.409062 7.848829 10.085310 3.494321 38 H 3.797857 2.055207 4.152949 9.740332 1.936726 39 H 5.212500 3.577062 4.908169 11.445804 2.724766 40 H 7.582951 5.776266 5.184045 15.051445 4.715226 41 H 7.523455 5.203281 5.605533 13.909307 4.717900 42 H 6.400235 3.226300 2.155050 13.071922 3.916518 43 H 3.358605 7.323509 8.675118 7.725184 5.770460 44 H 7.265470 2.101903 2.150913 12.360118 4.910853 45 H 4.092394 8.463856 10.135041 5.635983 7.100211 46 H 2.469267 5.932176 8.091619 5.651793 4.804736 47 H 5.842721 9.921761 11.777402 3.488639 8.902055 48 H 4.861380 7.893032 10.094000 3.487858 7.223527 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521165 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842073 4.493777 17 C 3.548181 3.661085 1.395485 3.583111 4.888552 18 C 3.670899 4.423694 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855465 5.829071 20 C 4.722694 4.816541 2.436770 4.643051 6.144650 21 C 4.797881 2.528004 3.431144 6.003087 5.393368 22 C 3.914127 4.505159 6.161813 4.777068 2.434757 23 C 5.056730 5.074417 2.789001 5.162716 6.512454 24 C 4.939840 5.570888 7.019271 5.312006 3.585224 25 C 5.598229 3.473735 4.010458 6.515852 6.179950 26 C 6.159173 6.716601 8.316776 6.568961 4.720258 27 C 5.224670 5.822211 7.024046 5.364059 4.127368 28 C 7.354166 7.855855 9.421995 7.643057 5.971358 29 C 6.588019 7.103808 8.298216 6.631011 5.513019 30 C 7.537123 8.023621 9.412984 7.668825 6.301246 31 C 8.921036 9.361507 10.721543 8.980811 7.721405 32 H 1.095026 2.807070 2.642966 2.159110 2.117219 33 H 2.859263 1.092738 3.455156 4.189103 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032329 35 H 2.160379 4.171546 3.510874 1.090479 2.737330 36 H 2.170091 4.239871 2.691542 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765761 3.750082 39 H 3.734348 3.917319 2.133454 3.576356 4.908110 40 H 5.159647 5.044413 3.426063 5.647464 6.479544 41 H 5.603599 5.735987 3.423553 5.339169 6.998870 42 H 4.941869 2.860904 3.751942 6.230066 5.527924 43 H 4.948928 5.362888 7.158450 5.825836 3.494337 44 H 6.457742 4.456822 4.797713 7.243014 7.037706 45 H 6.334179 6.887197 8.583441 6.863100 4.839224 46 H 4.579995 5.212742 6.172622 4.622268 3.727306 47 H 8.291487 8.764149 10.409937 8.611902 6.866474 48 H 7.059687 7.540721 8.549401 6.971576 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767489 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401575 4.185871 6.868524 4.128866 4.805677 22 C 6.651426 7.246891 1.368359 8.006977 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910266 7.745736 1.475051 9.257618 9.116915 25 C 4.533769 4.154340 7.383658 5.130472 4.786733 26 C 9.125239 9.106566 2.508086 10.486773 10.473627 27 C 8.098380 7.515911 2.484279 9.394693 8.888343 28 C 10.321111 10.100868 3.778925 11.674091 11.479336 29 C 9.421818 8.687398 3.763702 10.699797 10.047165 30 C 10.453325 9.913216 4.266679 11.770253 11.286014 31 C 11.807307 11.138915 5.704639 13.108803 12.500368 32 H 2.765816 3.845693 4.315068 3.985491 4.810485 33 H 4.123062 4.471048 3.658268 5.449168 5.722676 34 H 2.942119 4.210395 4.678869 4.230089 5.210259 35 H 4.552812 3.775093 4.070737 5.569217 4.934511 36 H 3.383036 2.957974 5.335180 4.158127 3.802928 37 H 4.575415 4.589122 4.290360 5.533031 5.540164 38 H 3.962985 2.852511 4.917311 5.013085 4.166520 39 H 3.354955 1.083641 6.547193 3.873148 2.148448 40 H 2.153605 3.872172 8.655857 1.082675 3.413324 41 H 3.839146 2.167405 8.869730 3.400475 1.083201 42 H 3.334826 4.693998 7.093380 3.996999 5.205257 43 H 7.566884 8.281938 2.213608 8.913895 9.544529 44 H 5.408041 4.673709 8.124524 5.877128 5.189390 45 H 9.248789 9.498292 2.735456 10.613619 10.840181 46 H 7.329480 6.550643 2.673134 8.580914 7.912123 47 H 11.257256 11.134353 4.655281 12.619153 12.511492 48 H 9.760951 8.771224 4.633783 10.983287 10.096130 21 22 23 24 25 21 C 0.000000 22 C 6.836473 0.000000 23 C 4.756785 8.825573 0.000000 24 C 7.932657 2.536754 9.768171 0.000000 25 C 2.091380 7.701588 5.218110 8.161547 0.000000 26 C 9.016683 3.022851 11.071967 1.401331 9.327157 27 C 8.097728 3.766676 9.713782 1.400830 7.978414 28 C 10.092645 4.404630 12.174689 2.421930 10.200888 29 C 9.278279 4.948050 10.948605 2.421955 8.979506 30 C 10.209961 5.203196 12.118232 2.791769 10.042133 31 C 11.472139 6.616983 13.395277 4.229745 11.160860 32 H 4.769910 4.230656 4.837879 5.697189 5.924882 33 H 3.245937 3.816546 6.102169 4.690354 3.888579 34 H 2.642890 4.443044 5.188467 5.969774 4.134629 35 H 6.321156 4.869408 5.695646 4.862484 6.510622 36 H 5.984884 5.798554 4.303496 6.374878 6.461484 37 H 6.875294 4.678238 5.931024 5.331023 7.535735 38 H 3.771040 5.621913 5.057838 5.622008 3.251371 39 H 4.681272 7.217051 3.372359 7.354218 4.239328 40 H 4.580727 8.523524 2.163012 9.986186 5.828805 41 H 5.642701 9.388622 2.141469 9.781375 5.301368 42 H 1.081183 6.860305 4.882254 8.271658 3.152297 43 H 7.556101 1.079913 9.796087 2.941718 8.487509 44 H 3.135697 8.551168 5.751585 8.773856 1.080495 45 H 9.161734 2.727307 11.317066 2.161939 9.694150 46 H 7.452092 4.030743 8.802832 2.146602 7.216401 47 H 10.967317 5.068590 13.169407 3.406316 11.137857 48 H 9.607188 5.890279 11.100383 3.406658 9.083294 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152141 8.075714 7.531147 8.391602 33 H 5.791001 4.968510 6.890034 6.212702 7.070275 34 H 7.000882 6.436873 8.233028 7.758049 8.565587 35 H 6.182775 4.661282 7.123074 5.844559 6.977064 36 H 7.650664 6.348506 8.708099 7.583912 8.677954 37 H 6.461619 5.534660 7.555169 6.775348 7.690778 38 H 6.961061 5.265399 7.823500 6.355136 7.558985 39 H 8.745033 6.945282 9.631406 8.024837 9.310718 40 H 11.157121 10.229989 12.392810 11.561927 12.577257 41 H 11.162609 9.422456 12.094648 10.502265 11.793794 42 H 9.285913 8.598176 10.441539 9.833454 10.689225 43 H 2.916434 4.304146 4.247116 5.302378 5.277112 44 H 9.946159 8.446721 10.719053 9.338815 10.440343 45 H 1.084519 3.404000 2.134005 3.875263 3.386171 46 H 3.394408 1.083554 3.874834 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395809 3.329843 0.000000 34 H 9.944222 2.562702 1.782589 0.000000 35 H 8.225651 3.061660 4.268074 4.699099 0.000000 36 H 9.962457 2.502750 4.747443 4.522411 1.777525 37 H 9.003382 2.488263 4.908821 4.831631 1.774765 38 H 8.739336 4.038688 2.567067 3.506803 3.449901 39 H 10.467702 4.299868 4.513671 4.670840 3.444436 40 H 13.942299 4.520554 6.127526 4.696458 6.455539 41 H 12.944052 5.784575 6.577342 6.217748 5.485596 42 H 11.998126 4.678500 3.636796 2.534850 6.706998 43 H 6.619224 5.166828 4.631552 5.204888 5.932001 44 H 11.470921 6.865009 4.778154 5.186414 7.124645 45 H 4.587410 6.826084 5.996182 7.005303 6.638238 46 H 4.600929 5.591832 4.464419 5.936712 3.820839 47 H 2.674192 8.951254 7.785082 9.073341 8.137819 48 H 2.673171 8.067470 6.698063 8.297806 6.072991 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962856 4.800759 0.000000 39 H 3.093384 4.631360 2.391060 0.000000 40 H 4.977874 6.202300 5.988739 4.955757 0.000000 41 H 4.459623 6.229432 4.725966 2.502005 4.297544 42 H 6.205813 6.991657 4.582242 5.346684 4.211623 43 H 6.842894 5.655454 6.600199 8.272009 9.364268 44 H 7.148116 8.296823 3.768505 4.600382 6.604085 45 H 7.950572 6.661307 7.481506 9.248912 11.196144 46 H 5.532143 4.945155 4.343730 5.923236 9.467843 47 H 9.688486 8.460740 8.857924 10.691075 13.300757 48 H 7.839249 7.199060 6.447342 8.003395 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128404 0.000000 43 H 10.430954 7.511400 0.000000 44 H 5.504403 4.168696 9.340396 0.000000 45 H 11.600739 9.309168 2.267593 10.392456 0.000000 46 H 8.400486 8.019900 4.773708 7.653126 4.295278 47 H 13.147823 11.269424 4.703300 11.666503 2.461430 48 H 10.446679 10.252918 6.322224 9.328056 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554118780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3360 2949. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003221 -0.000001977 2 9 0.000000462 -0.000002432 -0.000000158 3 9 -0.000000279 0.000001281 0.000000513 4 8 -0.000000339 0.000001429 0.000000676 5 7 0.000000032 -0.000001057 0.000002984 6 7 0.000000222 -0.000000202 -0.000001511 7 7 -0.000000347 0.000000177 0.000004066 8 7 -0.000000276 -0.000001229 0.000005179 9 7 -0.000000452 0.000002753 -0.000000964 10 6 -0.000000024 -0.000000008 0.000000269 11 6 0.000000176 -0.000000437 -0.000001569 12 6 0.000000148 -0.000001340 0.000001459 13 6 -0.000000103 0.000000349 0.000000254 14 6 -0.000000025 0.000001012 -0.000002767 15 6 0.000000223 -0.000001077 -0.000001626 16 6 0.000000197 -0.000000863 0.000000008 17 6 -0.000000388 0.000001933 0.000000671 18 6 0.000000375 -0.000001110 -0.000001676 19 6 0.000000092 -0.000000622 0.000000174 20 6 -0.000000450 0.000002269 0.000000691 21 6 0.000000290 -0.000002142 0.000003900 22 6 0.000000669 -0.000002726 -0.000001945 23 6 -0.000000220 0.000000977 0.000000414 24 6 0.000000094 -0.000000307 -0.000001538 25 6 -0.000000180 0.000000149 0.000005184 26 6 0.000000260 -0.000001105 -0.000001925 27 6 -0.000000202 0.000001260 -0.000000900 28 6 0.000000189 -0.000000351 -0.000001630 29 6 -0.000000463 0.000002087 -0.000000909 30 6 -0.000000218 0.000001254 -0.000001188 31 6 -0.000000196 0.000002145 -0.000001137 32 1 0.000000415 -0.000001432 -0.000001970 33 1 0.000000156 -0.000001443 0.000001591 34 1 0.000000444 -0.000002593 0.000000989 35 1 -0.000000229 0.000002009 -0.000002402 36 1 -0.000000102 0.000001484 -0.000002721 37 1 0.000000127 0.000000659 -0.000004033 38 1 -0.000000393 0.000001531 0.000001865 39 1 -0.000000606 0.000002904 0.000000789 40 1 0.000000304 -0.000001606 -0.000000026 41 1 -0.000000724 0.000003484 0.000000910 42 1 0.000000360 -0.000003137 0.000003390 43 1 0.000000833 -0.000003739 -0.000002008 44 1 -0.000000594 0.000001056 0.000006164 45 1 0.000000603 -0.000002357 -0.000002340 46 1 -0.000000303 0.000001930 -0.000000704 47 1 0.000000330 -0.000000954 -0.000002067 48 1 -0.000000587 0.000003355 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001692 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 0.000000046 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= -9.09D-13 DEPred=-1.92D-12 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.77009337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30125 0.69875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 -0.00000 -0.00000 -0.00000 -0.00000 3.29695 R2 3.24157 0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R4 2.53282 0.00000 -0.00000 0.00000 -0.00000 2.53282 R5 2.65946 -0.00000 -0.00000 0.00000 -0.00000 2.65946 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54931 -0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 -0.00000 0.00000 -0.00000 -0.00000 2.74168 R9 2.53507 -0.00000 0.00000 -0.00000 -0.00000 2.53507 R10 2.44955 0.00000 0.00000 -0.00000 0.00000 2.44955 R11 2.60901 -0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 -0.00000 0.00000 -0.00000 -0.00000 2.49823 R13 2.49963 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 0.00000 -0.00000 0.00000 0.00000 2.56153 R15 2.18835 0.00000 0.00000 -0.00000 0.00000 2.18835 R16 2.93964 0.00000 0.00000 -0.00000 0.00000 2.93964 R17 2.92477 0.00000 0.00000 -0.00000 0.00000 2.92477 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 -0.00000 0.00000 -0.00000 -0.00000 2.84877 R21 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R22 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R23 2.05959 -0.00000 -0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 -0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61516 0.00000 -0.00000 0.00000 0.00000 2.61516 R30 2.63069 -0.00000 0.00000 -0.00000 0.00000 2.63069 R31 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R32 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 0.00000 2.62046 R35 2.04596 0.00000 -0.00000 0.00000 0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 R40 2.64813 -0.00000 0.00000 -0.00000 -0.00000 2.64813 R41 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R42 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 -0.00000 -0.00000 2.62066 R46 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R47 2.64600 0.00000 0.00000 0.00000 0.00000 2.64600 R48 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04866 R49 2.64404 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 3.13599 D78 -0.00395 -0.00000 -0.00000 0.00000 -0.00000 -0.00395 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D81 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D82 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D83 3.13405 0.00000 -0.00000 0.00000 0.00000 3.13405 D84 -0.00707 0.00000 -0.00000 0.00000 0.00000 -0.00707 D85 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D86 -3.12656 -0.00000 -0.00000 0.00000 -0.00000 -3.12656 D87 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13887 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95672 -0.00000 -0.00000 -0.00000 -0.00000 -2.95672 D90 0.18495 -0.00000 -0.00000 -0.00000 -0.00000 0.18495 D91 0.19311 -0.00000 -0.00000 -0.00000 -0.00000 0.19311 D92 -2.94840 -0.00000 -0.00000 -0.00000 -0.00000 -2.94840 D93 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D94 -0.00138 0.00000 -0.00000 0.00000 0.00000 -0.00138 D95 -0.00225 0.00000 -0.00000 0.00000 -0.00000 -0.00225 D96 3.13854 -0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 -0.00000 0.00000 -0.00000 -3.13342 D102 0.02123 -0.00000 -0.00000 0.00000 -0.00000 0.02123 D103 0.00809 0.00000 -0.00000 0.00000 -0.00000 0.00809 D104 -3.12044 -0.00000 -0.00000 0.00000 -0.00000 -3.12044 D105 3.13512 0.00000 0.00000 -0.00000 0.00000 3.13512 D106 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D107 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D108 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12427 D112 -0.01074 0.00000 0.00000 -0.00000 0.00000 -0.01074 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13978 0.00000 -0.00000 -0.00000 -0.00000 3.13978 D116 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.13945 0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D119 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D120 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D121 0.00267 0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D123 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D124 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.250343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551652 2.612940 2 9 0 -3.555105 -0.922814 1.741021 3 9 0 -6.939252 -0.986343 -1.489700 4 8 0 -0.783660 0.305901 -1.222776 5 7 0 -2.202666 2.004553 0.783899 6 7 0 1.568933 -1.037418 0.238786 7 7 0 -1.993806 2.742340 -0.326032 8 7 0 -3.828360 3.466525 0.764705 9 7 0 8.696018 0.782051 -1.730449 10 6 0 -1.506524 -0.179905 -0.117320 11 6 0 -0.867712 -1.538432 0.290345 12 6 0 -1.386798 0.833843 1.046051 13 6 0 -2.976339 -0.397635 -0.489751 14 6 0 -0.783183 -2.491320 -0.904673 15 6 0 0.498404 -1.350266 0.899355 16 6 0 -3.934560 -0.763544 0.453684 17 6 0 -3.420670 -0.238463 -1.802995 18 6 0 2.668658 -0.933050 1.066940 19 6 0 -5.270122 -0.967440 0.153959 20 6 0 -4.752576 -0.434092 -2.157533 21 6 0 -3.305259 2.438809 1.412651 22 6 0 2.415554 -1.174325 2.389866 23 6 0 -5.652256 -0.795300 -1.167876 24 6 0 3.973397 -0.574189 0.479870 25 6 0 -2.992463 3.607960 -0.292962 26 6 0 5.157649 -0.666657 1.223325 27 6 0 4.033523 -0.131403 -0.847779 28 6 0 6.374793 -0.316693 0.660802 29 6 0 5.246257 0.219566 -1.421616 30 6 0 6.420271 0.128625 -0.665918 31 6 0 7.680871 0.490564 -1.255549 32 1 0 -1.519939 -1.970047 1.056760 33 1 0 -0.342305 1.143735 1.130170 34 1 0 -1.717418 0.407340 1.992962 35 1 0 -0.124242 -2.073184 -1.666318 36 1 0 -1.773021 -2.650712 -1.338319 37 1 0 -0.383650 -3.455789 -0.584237 38 1 0 -1.025748 1.241049 -1.342332 39 1 0 -2.695433 0.037646 -2.559352 40 1 0 -5.980281 -1.247164 0.921823 41 1 0 -5.094461 -0.311538 -3.178032 42 1 0 -3.673185 1.985833 2.322816 43 1 0 3.094756 -1.143892 3.228895 44 1 0 -3.114148 4.364728 -1.054515 45 1 0 5.135032 -1.025823 2.246394 46 1 0 3.116504 -0.064158 -1.421052 47 1 0 7.289144 -0.391434 1.238430 48 1 0 5.289837 0.564426 -2.448588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531809 4.239663 6.295431 0.000000 5 N 4.975183 3.363726 6.045656 2.987598 0.000000 6 N 2.561260 5.340937 8.682136 3.078207 4.876033 7 N 5.885884 4.488175 6.301955 2.864409 1.349036 8 N 7.044494 4.504903 5.881158 4.817657 2.186460 9 N 9.345424 12.847088 15.736799 9.505195 11.251568 10 C 3.802656 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351139 2.387083 3.818173 12 C 3.569623 2.875827 6.369682 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140466 6.364306 2.815250 5.007902 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224516 1.351514 3.585325 3.725909 3.281899 17 C 6.219249 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260169 9.942394 4.323922 5.695562 19 C 6.535732 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593588 21 C 5.819586 3.386851 5.775917 4.225309 1.341499 22 C 1.715363 6.011075 10.129104 5.047496 5.832011 23 C 7.479774 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641360 11.096620 5.128659 6.699709 25 C 7.008951 4.998156 6.173892 4.080068 2.086701 26 C 4.698799 8.731878 12.401520 6.498340 7.842365 27 C 4.972762 8.057015 11.024735 4.851506 6.790783 28 C 6.074041 10.006854 13.503217 7.428252 8.886852 29 C 6.290231 9.421851 12.245223 6.033812 7.971005 30 C 6.756129 10.315377 13.431256 7.227596 8.942937 31 C 8.189865 11.714274 14.696397 8.466608 10.204696 32 H 2.789597 2.388893 6.068038 3.304289 4.042031 33 H 3.266879 3.868572 7.410848 2.536358 2.078907 34 H 3.216437 2.282515 6.429528 3.350099 2.061162 35 H 4.400100 4.970325 6.903389 2.508308 5.191469 36 H 4.818931 3.955223 5.429823 3.119895 5.134189 37 H 3.892183 4.677704 7.063564 3.836412 5.915738 38 H 5.159656 4.537292 6.320801 0.973346 2.547339 39 H 6.418625 4.489401 4.494741 2.348036 3.910099 40 H 6.953089 2.580265 2.608275 5.832339 4.986287 41 H 8.325533 5.190410 2.590189 4.773601 5.424358 42 H 5.676774 2.968612 5.834064 4.872653 2.128624 43 H 2.451553 6.817866 11.089242 6.079587 6.629735 44 H 7.964965 5.997296 6.592024 4.683328 3.127458 45 H 4.424565 8.705429 12.639157 6.988529 8.072415 46 H 4.904317 7.432790 10.098186 3.922695 6.118411 47 H 6.775134 10.868886 14.499788 8.468410 9.800092 48 H 7.116332 9.899379 12.364261 6.201356 8.286165 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614702 10.958442 13.049606 0.000000 10 C 3.212565 2.969936 4.411954 10.373977 0.000000 11 C 2.488154 4.469119 5.834385 10.046550 1.555593 12 C 3.590215 2.427638 3.601581 10.458242 1.547724 13 C 4.647535 3.294179 4.151063 11.797241 1.531818 14 C 2.992287 5.402928 6.896074 10.062411 2.546721 15 C 1.296247 4.945918 6.476148 8.869245 2.534386 16 C 5.514492 4.082365 4.242817 12.910879 2.561648 17 C 5.450077 3.619745 4.526172 12.159804 2.551252 18 C 1.380626 6.098150 7.852314 6.862654 4.404753 19 C 6.839939 4.972636 4.702311 14.200872 3.854669 20 C 6.787328 4.588565 4.960691 13.510221 3.842386 21 C 6.100808 2.198877 1.322750 12.516173 3.526177 22 C 2.315741 6.492982 7.947646 7.761999 4.759994 23 C 7.360903 5.158281 5.022411 14.445674 4.320819 24 C 2.460518 6.874325 8.790671 5.387768 5.526448 25 C 6.532122 1.322008 1.355502 12.110851 4.072687 26 C 3.739741 8.072488 9.901609 4.831521 6.815090 27 C 2.841776 6.697710 8.795134 4.832428 5.588206 28 C 4.877892 8.964651 10.882456 3.509046 7.920817 29 C 4.226068 7.744882 9.882884 3.508934 6.889181 30 C 5.070861 8.817240 10.873026 2.596000 7.951744 31 C 6.474840 9.976666 12.058199 1.158023 9.281881 32 H 3.328665 4.933888 5.913579 10.941131 2.140853 33 H 3.033945 2.720940 4.204937 9.487109 2.159551 34 H 3.995568 3.302476 3.914499 11.065435 2.200596 35 H 2.751194 5.336751 7.093570 9.271109 2.809734 36 H 4.032199 5.491674 6.787319 11.024445 2.768889 37 H 3.215349 6.409062 7.848828 10.085309 3.494321 38 H 3.797856 2.055207 4.152948 9.740331 1.936727 39 H 5.212500 3.577062 4.908165 11.445802 2.724767 40 H 7.582952 5.776267 5.184044 15.051445 4.715226 41 H 7.523454 5.203282 5.605528 13.909304 4.717900 42 H 6.400236 3.226300 2.155050 13.071925 3.916517 43 H 3.358605 7.323507 8.675120 7.725184 5.770459 44 H 7.265470 2.101903 2.150913 12.360116 4.910853 45 H 4.092394 8.463850 10.135037 5.635984 7.100210 46 H 2.469266 5.932181 8.091625 5.651793 4.804738 47 H 5.842722 9.921756 11.777400 3.488639 8.902054 48 H 4.861379 7.893035 10.094005 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842072 4.493778 17 C 3.548181 3.661084 1.395485 3.583111 4.888552 18 C 3.670899 4.423695 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855464 5.829071 20 C 4.722695 4.816541 2.436769 4.643051 6.144651 21 C 4.797881 2.528004 3.431142 6.003085 5.393368 22 C 3.914127 4.505159 6.161813 4.777068 2.434757 23 C 5.056730 5.074417 2.789001 5.162716 6.512454 24 C 4.939840 5.570889 7.019270 5.312006 3.585224 25 C 5.598229 3.473735 4.010458 6.515851 6.179949 26 C 6.159173 6.716600 8.316775 6.568962 4.720258 27 C 5.224669 5.822214 7.024046 5.364057 4.127368 28 C 7.354166 7.855855 9.421995 7.643058 5.971358 29 C 6.588018 7.103811 8.298216 6.631009 5.513019 30 C 7.537123 8.023622 9.412983 7.668824 6.301246 31 C 8.921036 9.361508 10.721542 8.980811 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189104 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032330 35 H 2.160379 4.171546 3.510873 1.090479 2.737330 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750082 39 H 3.734349 3.917318 2.133454 3.576357 4.908110 40 H 5.159647 5.044413 3.426063 5.647463 6.479544 41 H 5.603599 5.735986 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751939 6.230064 5.527925 43 H 4.948928 5.362889 7.158451 5.825836 3.494337 44 H 6.457742 4.456822 4.797713 7.243013 7.037705 45 H 6.334179 6.887195 8.583440 6.863103 4.839225 46 H 4.579994 5.212748 6.172622 4.622264 3.727305 47 H 8.291487 8.764148 10.409936 8.611903 6.866474 48 H 7.059686 7.540725 8.549401 6.971573 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401574 4.185868 6.868525 4.128864 4.805674 22 C 6.651427 7.246891 1.368359 8.006978 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745735 1.475051 9.257619 9.116914 25 C 4.533770 4.154339 7.383657 5.130472 4.786732 26 C 9.125239 9.106564 2.508086 10.486773 10.473626 27 C 8.098380 7.515910 2.484279 9.394693 8.888341 28 C 10.321111 10.100867 3.778925 11.674091 11.479335 29 C 9.421818 8.687397 3.763702 10.699796 10.047164 30 C 10.453325 9.913214 4.266679 11.770253 11.286012 31 C 11.807307 11.138913 5.704639 13.108803 12.500366 32 H 2.765817 3.845694 4.315068 3.985491 4.810486 33 H 4.123063 4.471047 3.658269 5.449168 5.722676 34 H 2.942119 4.210394 4.678870 4.230089 5.210259 35 H 4.552811 3.775092 4.070737 5.569216 4.934510 36 H 3.383035 2.957975 5.335180 4.158126 3.802928 37 H 4.575415 4.589123 4.290360 5.533030 5.540165 38 H 3.962985 2.852511 4.917310 5.013085 4.166521 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334823 4.693994 7.093382 3.996995 5.205252 43 H 7.566885 8.281938 2.213608 8.913897 9.544529 44 H 5.408042 4.673708 8.124522 5.877129 5.189390 45 H 9.248789 9.498291 2.735456 10.613620 10.840180 46 H 7.329480 6.550642 2.673134 8.580914 7.912122 47 H 11.257256 11.134351 4.655281 12.619153 12.511491 48 H 9.760952 8.771223 4.633783 10.983287 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756782 8.825573 0.000000 24 C 7.932659 2.536754 9.768170 0.000000 25 C 2.091380 7.701587 5.218110 8.161546 0.000000 26 C 9.016683 3.022851 11.071966 1.401331 9.327153 27 C 8.097732 3.766677 9.713782 1.400830 7.978417 28 C 10.092645 4.404630 12.174689 2.421930 10.200885 29 C 9.278283 4.948050 10.948604 2.421955 8.979508 30 C 10.209963 5.203197 12.118231 2.791769 10.042133 31 C 11.472141 6.616983 13.395276 4.229745 11.160859 32 H 4.769910 4.230656 4.837880 5.697189 5.924882 33 H 3.245938 3.816545 6.102168 4.690355 3.888579 34 H 2.642890 4.443045 5.188467 5.969776 4.134629 35 H 6.321155 4.869408 5.695646 4.862484 6.510621 36 H 5.984882 5.798554 4.303495 6.374878 6.461484 37 H 6.875293 4.678238 5.931024 5.331023 7.535734 38 H 3.771039 5.621911 5.057839 5.622007 3.251370 39 H 4.681269 7.217050 3.372359 7.354217 4.239326 40 H 4.580726 8.523526 2.163012 9.986186 5.828806 41 H 5.642697 9.388621 2.141469 9.781374 5.301367 42 H 1.081183 6.860308 4.882249 8.271661 3.152297 43 H 7.556103 1.079913 9.796088 2.941719 8.487509 44 H 3.135697 8.551167 5.751586 8.773855 1.080495 45 H 9.161731 2.727306 11.317066 2.161939 9.694145 46 H 7.452098 4.030744 8.802831 2.146602 7.216406 47 H 10.967316 5.068590 13.169406 3.406316 11.137852 48 H 9.607193 5.890279 11.100382 3.406658 9.083298 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391602 33 H 5.791000 4.968514 6.890033 6.212706 7.070277 34 H 7.000882 6.436877 8.233028 7.758052 8.565589 35 H 6.182776 4.661280 7.123075 5.844556 6.977063 36 H 7.650665 6.348504 8.708099 7.583910 8.677953 37 H 6.461620 5.534657 7.555171 6.775345 7.690777 38 H 6.961058 5.265400 7.823498 6.355136 7.558983 39 H 8.745032 6.945280 9.631404 8.024835 9.310716 40 H 11.157122 10.229989 12.392811 11.561927 12.577257 41 H 11.162608 9.422454 12.094646 10.502263 11.793792 42 H 9.285914 8.598180 10.441541 9.833458 10.689228 43 H 2.916434 4.304147 4.247116 5.302379 5.277112 44 H 9.946155 8.446723 10.719049 9.338816 10.440341 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395811 3.329843 0.000000 34 H 9.944224 2.562702 1.782589 0.000000 35 H 8.225650 3.061660 4.268075 4.699100 0.000000 36 H 9.962456 2.502750 4.747443 4.522411 1.777525 37 H 9.003381 2.488263 4.908821 4.831631 1.774765 38 H 8.739335 4.038688 2.567067 3.506803 3.449901 39 H 10.467699 4.299869 4.513670 4.670840 3.444436 40 H 13.942299 4.520555 6.127526 4.696458 6.455538 41 H 12.944050 5.784576 6.577341 6.217748 5.485596 42 H 11.998129 4.678499 3.636797 2.534850 6.706997 43 H 6.619224 5.166829 4.631552 5.204889 5.932001 44 H 11.470919 6.865010 4.778154 5.186414 7.124644 45 H 4.587410 6.826085 5.996179 7.005302 6.638241 46 H 4.600929 5.591831 4.464426 5.936717 3.820834 47 H 2.674192 8.951255 7.785080 9.073341 8.137821 48 H 2.673171 8.067469 6.698069 8.297811 6.072987 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800759 0.000000 39 H 3.093385 4.631361 2.391060 0.000000 40 H 4.977873 6.202299 5.988739 4.955757 0.000000 41 H 4.459624 6.229432 4.725966 2.502005 4.297544 42 H 6.205810 6.991655 4.582241 5.346681 4.211620 43 H 6.842894 5.655454 6.600198 8.272008 9.364269 44 H 7.148116 8.296823 3.768504 4.600380 6.604087 45 H 7.950574 6.661311 7.481502 9.248911 11.196145 46 H 5.532139 4.945150 4.343733 5.923235 9.467844 47 H 9.688488 8.460742 8.857921 10.691073 13.300757 48 H 7.839245 7.199055 6.447343 8.003393 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128399 0.000000 43 H 10.430954 7.511403 0.000000 44 H 5.504402 4.168697 9.340395 0.000000 45 H 11.600739 9.309167 2.267592 10.392450 0.000000 46 H 8.400484 8.019906 4.773709 7.653130 4.295278 47 H 13.147821 11.269425 4.703300 11.666497 2.461430 48 H 10.446676 10.252924 6.322225 9.328059 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554359863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3372 2981. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 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 0.000000721 -0.000003158 -0.000001965 2 9 0.000000457 -0.000002415 -0.000000203 3 9 -0.000000275 0.000001275 0.000000510 4 8 -0.000000318 0.000001405 0.000000661 5 7 0.000000004 -0.000001164 0.000003057 6 7 0.000000111 -0.000000223 -0.000001559 7 7 -0.000000296 0.000000181 0.000003880 8 7 -0.000000076 -0.000001242 0.000005216 9 7 -0.000000432 0.000002756 -0.000000961 10 6 0.000000024 -0.000000002 0.000000252 11 6 0.000000178 -0.000000455 -0.000001577 12 6 0.000000179 -0.000001397 0.000001445 13 6 -0.000000107 0.000000363 0.000000313 14 6 -0.000000024 0.000001014 -0.000002774 15 6 0.000000330 -0.000001061 -0.000001659 16 6 0.000000163 -0.000000882 0.000000107 17 6 -0.000000416 0.000001934 0.000000597 18 6 0.000000262 -0.000001136 -0.000001659 19 6 0.000000103 -0.000000605 0.000000139 20 6 -0.000000471 0.000002255 0.000000683 21 6 0.000000177 -0.000001981 0.000003890 22 6 0.000000650 -0.000002763 -0.000001824 23 6 -0.000000202 0.000000978 0.000000449 24 6 0.000000164 -0.000000306 -0.000001518 25 6 -0.000000375 0.000000151 0.000005268 26 6 0.000000378 -0.000001148 -0.000001886 27 6 -0.000000196 0.000001350 -0.000001021 28 6 0.000000190 -0.000000328 -0.000001852 29 6 -0.000000244 0.000002130 -0.000000786 30 6 -0.000000084 0.000001297 -0.000001259 31 6 -0.000000519 0.000002054 -0.000001002 32 1 0.000000397 -0.000001432 -0.000001960 33 1 0.000000177 -0.000001426 0.000001593 34 1 0.000000426 -0.000002600 0.000000997 35 1 -0.000000234 0.000002010 -0.000002395 36 1 -0.000000109 0.000001481 -0.000002721 37 1 0.000000125 0.000000670 -0.000004032 38 1 -0.000000409 0.000001547 0.000001874 39 1 -0.000000588 0.000002903 0.000000779 40 1 0.000000313 -0.000001602 -0.000000027 41 1 -0.000000718 0.000003479 0.000000909 42 1 0.000000385 -0.000003134 0.000003383 43 1 0.000000835 -0.000003735 -0.000002018 44 1 -0.000000576 0.000001022 0.000006174 45 1 0.000000588 -0.000002396 -0.000002349 46 1 -0.000000344 0.000001958 -0.000000691 47 1 0.000000299 -0.000000997 -0.000002068 48 1 -0.000000626 0.000003375 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001693 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 0.000000022 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= -1.09D-11 DEPred=-4.25D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00287 0.00384 0.00474 0.00643 Eigenvalues --- 0.00967 0.00971 0.01315 0.01511 0.01526 Eigenvalues --- 0.01634 0.01853 0.01998 0.02094 0.02115 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02200 Eigenvalues --- 0.02205 0.02216 0.02224 0.02241 0.02270 Eigenvalues --- 0.02274 0.02287 0.02308 0.02334 0.02491 Eigenvalues --- 0.02511 0.02814 0.02979 0.03230 0.04109 Eigenvalues --- 0.04889 0.05221 0.05305 0.05605 0.05652 Eigenvalues --- 0.05724 0.05883 0.06308 0.06556 0.07517 Eigenvalues --- 0.07957 0.08166 0.08823 0.09292 0.12431 Eigenvalues --- 0.14420 0.14976 0.15408 0.15966 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16022 Eigenvalues --- 0.16052 0.16061 0.16114 0.16279 0.17349 Eigenvalues --- 0.17985 0.20359 0.20580 0.21388 0.22073 Eigenvalues --- 0.22547 0.22779 0.23074 0.23730 0.24140 Eigenvalues --- 0.24272 0.24686 0.24930 0.25009 0.25271 Eigenvalues --- 0.25702 0.25924 0.26659 0.26994 0.27961 Eigenvalues --- 0.28697 0.29374 0.30377 0.31157 0.31718 Eigenvalues --- 0.32548 0.33612 0.34105 0.34340 0.34553 Eigenvalues --- 0.34574 0.34660 0.35006 0.35111 0.35356 Eigenvalues --- 0.35466 0.35485 0.35574 0.35628 0.35637 Eigenvalues --- 0.35708 0.35859 0.35947 0.36333 0.36695 Eigenvalues --- 0.37482 0.40211 0.41523 0.42377 0.42785 Eigenvalues --- 0.43246 0.43453 0.44456 0.46000 0.46279 Eigenvalues --- 0.46593 0.46898 0.47321 0.47571 0.47686 Eigenvalues --- 0.48259 0.49613 0.50393 0.51401 0.52346 Eigenvalues --- 0.52945 0.53226 0.55428 0.56581 0.60688 Eigenvalues --- 0.63730 0.66397 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.04014534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67293 0.32707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 -0.00000 0.00000 3.29695 R2 3.24157 -0.00000 -0.00000 0.00000 0.00000 3.24157 R3 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 -0.00000 -0.00000 2.65946 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 -0.00000 -0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 -0.00000 0.00000 0.00000 2.44955 R11 2.60901 0.00000 0.00000 -0.00000 -0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R14 2.56153 -0.00000 -0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18835 R16 2.93964 0.00000 -0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 -0.00000 0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R22 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R23 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 0.00000 2.63354 R25 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 -0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 -0.00000 -0.00000 -0.00000 -0.00000 2.63069 R31 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 -0.00000 -0.00000 0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 -0.00000 0.00000 -0.00000 2.04596 R36 2.61802 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R37 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R42 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 -0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 -0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 -0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26362 A6 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 -0.00000 0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 -0.00000 -0.00000 1.79201 A9 1.87171 -0.00000 0.00000 -0.00000 -0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 -0.00000 0.00000 0.00000 1.92119 A13 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A14 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94092 -0.00000 -0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 0.00000 0.00000 1.94873 A17 1.85777 0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A19 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A20 1.88201 -0.00000 -0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 -0.00000 0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 0.00000 1.89395 A25 1.95333 0.00000 -0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 -0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 -0.00000 0.00000 2.03543 A30 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 -0.00000 0.00000 0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 A41 2.15993 -0.00000 -0.00000 0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 -0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 A49 2.11471 -0.00000 -0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 -0.00000 0.00000 -0.00000 2.06694 A52 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A53 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A54 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A55 2.13961 0.00000 -0.00000 0.00000 0.00000 2.13961 A56 2.21843 -0.00000 0.00000 -0.00000 -0.00000 2.21843 A57 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A59 2.25214 0.00000 -0.00000 0.00000 -0.00000 2.25214 A60 2.06667 -0.00000 -0.00000 -0.00000 -0.00000 2.06667 A61 2.08198 -0.00000 -0.00000 0.00000 -0.00000 2.08198 A62 2.13453 0.00000 0.00000 -0.00000 0.00000 2.13453 A63 2.11801 -0.00000 -0.00000 0.00000 -0.00000 2.11801 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A66 2.00098 0.00000 0.00000 -0.00000 0.00000 2.00098 A67 2.12474 -0.00000 -0.00000 0.00000 -0.00000 2.12474 A68 2.15746 0.00000 0.00000 0.00000 0.00000 2.15746 A69 2.10625 -0.00000 -0.00000 0.00000 0.00000 2.10625 A70 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A71 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A72 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A73 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1.25803 0.00000 0.00000 -0.00000 -0.00000 1.25803 D44 -0.85317 0.00000 0.00000 -0.00000 0.00000 -0.85317 D45 -0.83201 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91244 0.00000 0.00000 -0.00000 0.00000 -2.91244 D47 1.25954 0.00000 0.00000 0.00000 0.00000 1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04227 D49 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D50 1.18266 0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95756 0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93614 -0.00000 0.00000 -0.00000 0.00000 -0.93614 D53 2.20682 -0.00000 0.00000 -0.00000 0.00000 2.20682 D54 1.10635 0.00000 0.00000 -0.00000 0.00000 1.10635 D55 -0.99474 0.00000 0.00000 -0.00000 -0.00000 -0.99474 D56 -3.08719 0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 -0.00000 0.00000 -0.00000 -0.00000 3.11955 D59 1.02711 -0.00000 0.00000 -0.00000 -0.00000 1.02711 D60 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 0.00000 0.00000 -0.00000 -0.00000 1.05355 D62 -1.03890 0.00000 0.00000 -0.00000 -0.00000 -1.03890 D63 1.86195 0.00000 0.00000 -0.00000 -0.00000 1.86195 D64 -1.28270 0.00000 0.00000 -0.00000 -0.00000 -1.28270 D65 -2.25687 0.00000 0.00000 -0.00000 -0.00000 -2.25687 D66 0.88167 0.00000 0.00000 -0.00000 -0.00000 0.88167 D67 -0.17294 0.00000 0.00000 -0.00000 -0.00000 -0.17294 D68 2.96560 0.00000 0.00000 -0.00000 -0.00000 2.96560 D69 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D70 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13522 0.00000 -0.00000 0.00000 0.00000 -3.13522 D72 -0.00236 0.00000 -0.00000 0.00000 0.00000 -0.00236 D73 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 -0.00000 -0.00000 0.00000 -0.00000 0.00758 D75 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D77 3.13599 0.00000 0.00000 -0.00000 0.00000 3.13599 D78 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D81 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D82 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D86 -3.12656 0.00000 0.00000 -0.00000 -0.00000 -3.12656 D87 3.13887 -0.00000 -0.00000 0.00000 0.00000 3.13887 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95672 0.00000 0.00000 -0.00000 0.00000 -2.95672 D90 0.18495 0.00000 0.00000 -0.00000 0.00000 0.18495 D91 0.19311 0.00000 0.00000 -0.00000 0.00000 0.19311 D92 -2.94840 0.00000 0.00000 -0.00000 0.00000 -2.94840 D93 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D94 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 -0.00000 0.00000 0.00000 3.14040 D101 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 -0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 -0.00000 0.00000 0.00000 3.13512 D106 -0.00363 0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12427 0.00000 -0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D121 0.00267 -0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.870639D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7447 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7154 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3515 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3403 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4073 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.349 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4508 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3415 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2962 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3806 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3227 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.158 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5556 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5477 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5308 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0927 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3955 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0924 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3921 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0836 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4751 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4013 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4008 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0836 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4002 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.438 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4419 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4805 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1924 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6233 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.6961 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7405 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.742 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6747 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2408 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5448 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.076 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4884 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.492 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2063 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6541 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4423 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0621 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5072 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.831 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4389 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8196 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5879 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5151 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9178 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5151 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.1731 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.2054 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6214 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8731 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5306 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9325 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0405 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8156 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6113 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9477 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1159 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9362 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8632 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3803 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7547 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8893 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2168 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.892 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7878 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9617 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.249 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0079 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1638 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8282 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4267 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7366 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8367 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3012 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5904 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.1069 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0806 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8787 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0383 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4115 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2888 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2997 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3529 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.477 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.17 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6476 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7384 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6133 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6795 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3117 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0047 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6439 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9941 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3618 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5691 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4703 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9595 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.5926 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5037 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9036 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3434 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8048 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8516 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0035 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0003 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3569 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3528 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.138 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -166.115 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -47.0048 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.5876 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5445 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8072 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4435 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5716 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1434 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.6539 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3311 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7592 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.141 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2646 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9769 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4288 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.251 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9128 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0329 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6137 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2352 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4647 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.92 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5086 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4197 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8868 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1564 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.2063 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.3628 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5336 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1709 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.26 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8175 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.8198 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.389 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.9537 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2461 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2089 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.7204 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.0798 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.883 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6708 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8706 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1666 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.309 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7694 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7614 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1601 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6368 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4416 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.3894 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.9943 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.8828 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.879 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7373 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.8489 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2526 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3637 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5247 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6818 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.493 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.3091 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5161 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.9089 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.9162 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4399 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9399 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6351 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1352 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9288 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.434 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.003 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4917 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6792 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2261 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1724 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7329 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0812 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.8917 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5676 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4053 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2986 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1388 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8437 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4064 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.4077 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.5969 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0642 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9311 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9664 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0793 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1289 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8254 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9121 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0418 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1145 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9316 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5318 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2164 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4636 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7882 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6293 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2078 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3662 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7967 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2539 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8768 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0076 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6153 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0615 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8412 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8964 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0064 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0574 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.877 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5674 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2522 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1531 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9727 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9436 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551652 2.612940 2 9 0 -3.555105 -0.922814 1.741021 3 9 0 -6.939252 -0.986343 -1.489700 4 8 0 -0.783660 0.305901 -1.222776 5 7 0 -2.202666 2.004553 0.783899 6 7 0 1.568933 -1.037418 0.238786 7 7 0 -1.993806 2.742340 -0.326032 8 7 0 -3.828360 3.466525 0.764705 9 7 0 8.696018 0.782051 -1.730449 10 6 0 -1.506524 -0.179905 -0.117320 11 6 0 -0.867712 -1.538432 0.290345 12 6 0 -1.386798 0.833843 1.046051 13 6 0 -2.976339 -0.397635 -0.489751 14 6 0 -0.783183 -2.491320 -0.904673 15 6 0 0.498404 -1.350266 0.899355 16 6 0 -3.934560 -0.763544 0.453684 17 6 0 -3.420670 -0.238463 -1.802995 18 6 0 2.668658 -0.933050 1.066940 19 6 0 -5.270122 -0.967440 0.153959 20 6 0 -4.752576 -0.434092 -2.157533 21 6 0 -3.305259 2.438809 1.412651 22 6 0 2.415554 -1.174325 2.389866 23 6 0 -5.652256 -0.795300 -1.167876 24 6 0 3.973397 -0.574189 0.479870 25 6 0 -2.992463 3.607960 -0.292962 26 6 0 5.157649 -0.666657 1.223325 27 6 0 4.033523 -0.131403 -0.847779 28 6 0 6.374793 -0.316693 0.660802 29 6 0 5.246257 0.219566 -1.421616 30 6 0 6.420271 0.128625 -0.665918 31 6 0 7.680871 0.490564 -1.255549 32 1 0 -1.519939 -1.970047 1.056760 33 1 0 -0.342305 1.143735 1.130170 34 1 0 -1.717418 0.407340 1.992962 35 1 0 -0.124242 -2.073184 -1.666318 36 1 0 -1.773021 -2.650712 -1.338319 37 1 0 -0.383650 -3.455789 -0.584237 38 1 0 -1.025748 1.241049 -1.342332 39 1 0 -2.695433 0.037646 -2.559352 40 1 0 -5.980281 -1.247164 0.921823 41 1 0 -5.094461 -0.311538 -3.178032 42 1 0 -3.673185 1.985833 2.322816 43 1 0 3.094756 -1.143892 3.228895 44 1 0 -3.114148 4.364728 -1.054515 45 1 0 5.135032 -1.025823 2.246394 46 1 0 3.116504 -0.064158 -1.421052 47 1 0 7.289144 -0.391434 1.238430 48 1 0 5.289837 0.564426 -2.448588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531809 4.239663 6.295431 0.000000 5 N 4.975183 3.363726 6.045656 2.987598 0.000000 6 N 2.561260 5.340937 8.682136 3.078207 4.876033 7 N 5.885884 4.488175 6.301955 2.864409 1.349036 8 N 7.044494 4.504903 5.881158 4.817657 2.186460 9 N 9.345424 12.847088 15.736799 9.505195 11.251568 10 C 3.802656 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351139 2.387083 3.818173 12 C 3.569623 2.875827 6.369682 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140466 6.364306 2.815250 5.007902 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224516 1.351514 3.585325 3.725909 3.281899 17 C 6.219249 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260169 9.942394 4.323922 5.695562 19 C 6.535732 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593588 21 C 5.819586 3.386851 5.775917 4.225309 1.341499 22 C 1.715363 6.011075 10.129104 5.047496 5.832011 23 C 7.479774 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641360 11.096620 5.128659 6.699709 25 C 7.008951 4.998156 6.173892 4.080068 2.086701 26 C 4.698799 8.731878 12.401520 6.498340 7.842365 27 C 4.972762 8.057015 11.024735 4.851506 6.790783 28 C 6.074041 10.006854 13.503217 7.428252 8.886852 29 C 6.290231 9.421851 12.245223 6.033812 7.971005 30 C 6.756129 10.315377 13.431256 7.227596 8.942937 31 C 8.189865 11.714274 14.696397 8.466608 10.204696 32 H 2.789597 2.388893 6.068038 3.304289 4.042031 33 H 3.266879 3.868572 7.410848 2.536358 2.078907 34 H 3.216437 2.282515 6.429528 3.350099 2.061162 35 H 4.400100 4.970325 6.903389 2.508308 5.191469 36 H 4.818931 3.955223 5.429823 3.119895 5.134189 37 H 3.892183 4.677704 7.063564 3.836412 5.915738 38 H 5.159656 4.537292 6.320801 0.973346 2.547339 39 H 6.418625 4.489401 4.494741 2.348036 3.910099 40 H 6.953089 2.580265 2.608275 5.832339 4.986287 41 H 8.325533 5.190410 2.590189 4.773601 5.424358 42 H 5.676774 2.968612 5.834064 4.872653 2.128624 43 H 2.451553 6.817866 11.089242 6.079587 6.629735 44 H 7.964965 5.997296 6.592024 4.683328 3.127458 45 H 4.424565 8.705429 12.639157 6.988529 8.072415 46 H 4.904317 7.432790 10.098186 3.922695 6.118411 47 H 6.775134 10.868886 14.499788 8.468410 9.800092 48 H 7.116332 9.899379 12.364261 6.201356 8.286165 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614702 10.958442 13.049606 0.000000 10 C 3.212565 2.969936 4.411954 10.373977 0.000000 11 C 2.488154 4.469119 5.834385 10.046550 1.555593 12 C 3.590215 2.427638 3.601581 10.458242 1.547724 13 C 4.647535 3.294179 4.151063 11.797241 1.531818 14 C 2.992287 5.402928 6.896074 10.062411 2.546721 15 C 1.296247 4.945918 6.476148 8.869245 2.534386 16 C 5.514492 4.082365 4.242817 12.910879 2.561648 17 C 5.450077 3.619745 4.526172 12.159804 2.551252 18 C 1.380626 6.098150 7.852314 6.862654 4.404753 19 C 6.839939 4.972636 4.702311 14.200872 3.854669 20 C 6.787328 4.588565 4.960691 13.510221 3.842386 21 C 6.100808 2.198877 1.322750 12.516173 3.526177 22 C 2.315741 6.492982 7.947646 7.761999 4.759994 23 C 7.360903 5.158281 5.022411 14.445674 4.320819 24 C 2.460518 6.874325 8.790671 5.387768 5.526448 25 C 6.532122 1.322008 1.355502 12.110851 4.072687 26 C 3.739741 8.072488 9.901609 4.831521 6.815090 27 C 2.841776 6.697710 8.795134 4.832428 5.588206 28 C 4.877892 8.964651 10.882456 3.509046 7.920817 29 C 4.226068 7.744882 9.882884 3.508934 6.889181 30 C 5.070861 8.817240 10.873026 2.596000 7.951744 31 C 6.474840 9.976666 12.058199 1.158023 9.281881 32 H 3.328665 4.933888 5.913579 10.941131 2.140853 33 H 3.033945 2.720940 4.204937 9.487109 2.159551 34 H 3.995568 3.302476 3.914499 11.065435 2.200596 35 H 2.751194 5.336751 7.093570 9.271109 2.809734 36 H 4.032199 5.491674 6.787319 11.024445 2.768889 37 H 3.215349 6.409062 7.848828 10.085309 3.494321 38 H 3.797856 2.055207 4.152948 9.740331 1.936727 39 H 5.212500 3.577062 4.908165 11.445802 2.724767 40 H 7.582952 5.776267 5.184044 15.051445 4.715226 41 H 7.523454 5.203282 5.605528 13.909304 4.717900 42 H 6.400236 3.226300 2.155050 13.071925 3.916517 43 H 3.358605 7.323507 8.675120 7.725184 5.770459 44 H 7.265470 2.101903 2.150913 12.360116 4.910853 45 H 4.092394 8.463850 10.135037 5.635984 7.100210 46 H 2.469266 5.932181 8.091625 5.651793 4.804738 47 H 5.842722 9.921756 11.777400 3.488639 8.902054 48 H 4.861379 7.893035 10.094005 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842072 4.493778 17 C 3.548181 3.661084 1.395485 3.583111 4.888552 18 C 3.670899 4.423695 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855464 5.829071 20 C 4.722695 4.816541 2.436769 4.643051 6.144651 21 C 4.797881 2.528004 3.431142 6.003085 5.393368 22 C 3.914127 4.505159 6.161813 4.777068 2.434757 23 C 5.056730 5.074417 2.789001 5.162716 6.512454 24 C 4.939840 5.570889 7.019270 5.312006 3.585224 25 C 5.598229 3.473735 4.010458 6.515851 6.179949 26 C 6.159173 6.716600 8.316775 6.568962 4.720258 27 C 5.224669 5.822214 7.024046 5.364057 4.127368 28 C 7.354166 7.855855 9.421995 7.643058 5.971358 29 C 6.588018 7.103811 8.298216 6.631009 5.513019 30 C 7.537123 8.023622 9.412983 7.668824 6.301246 31 C 8.921036 9.361508 10.721542 8.980811 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189104 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032330 35 H 2.160379 4.171546 3.510873 1.090479 2.737330 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750082 39 H 3.734349 3.917318 2.133454 3.576357 4.908110 40 H 5.159647 5.044413 3.426063 5.647463 6.479544 41 H 5.603599 5.735986 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751939 6.230064 5.527925 43 H 4.948928 5.362889 7.158451 5.825836 3.494337 44 H 6.457742 4.456822 4.797713 7.243013 7.037705 45 H 6.334179 6.887195 8.583440 6.863103 4.839225 46 H 4.579994 5.212748 6.172622 4.622264 3.727305 47 H 8.291487 8.764148 10.409936 8.611903 6.866474 48 H 7.059686 7.540725 8.549401 6.971573 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401574 4.185868 6.868525 4.128864 4.805674 22 C 6.651427 7.246891 1.368359 8.006978 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745735 1.475051 9.257619 9.116914 25 C 4.533770 4.154339 7.383657 5.130472 4.786732 26 C 9.125239 9.106564 2.508086 10.486773 10.473626 27 C 8.098380 7.515910 2.484279 9.394693 8.888341 28 C 10.321111 10.100867 3.778925 11.674091 11.479335 29 C 9.421818 8.687397 3.763702 10.699796 10.047164 30 C 10.453325 9.913214 4.266679 11.770253 11.286012 31 C 11.807307 11.138913 5.704639 13.108803 12.500366 32 H 2.765817 3.845694 4.315068 3.985491 4.810486 33 H 4.123063 4.471047 3.658269 5.449168 5.722676 34 H 2.942119 4.210394 4.678870 4.230089 5.210259 35 H 4.552811 3.775092 4.070737 5.569216 4.934510 36 H 3.383035 2.957975 5.335180 4.158126 3.802928 37 H 4.575415 4.589123 4.290360 5.533030 5.540165 38 H 3.962985 2.852511 4.917310 5.013085 4.166521 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334823 4.693994 7.093382 3.996995 5.205252 43 H 7.566885 8.281938 2.213608 8.913897 9.544529 44 H 5.408042 4.673708 8.124522 5.877129 5.189390 45 H 9.248789 9.498291 2.735456 10.613620 10.840180 46 H 7.329480 6.550642 2.673134 8.580914 7.912122 47 H 11.257256 11.134351 4.655281 12.619153 12.511491 48 H 9.760952 8.771223 4.633783 10.983287 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756782 8.825573 0.000000 24 C 7.932659 2.536754 9.768170 0.000000 25 C 2.091380 7.701587 5.218110 8.161546 0.000000 26 C 9.016683 3.022851 11.071966 1.401331 9.327153 27 C 8.097732 3.766677 9.713782 1.400830 7.978417 28 C 10.092645 4.404630 12.174689 2.421930 10.200885 29 C 9.278283 4.948050 10.948604 2.421955 8.979508 30 C 10.209963 5.203197 12.118231 2.791769 10.042133 31 C 11.472141 6.616983 13.395276 4.229745 11.160859 32 H 4.769910 4.230656 4.837880 5.697189 5.924882 33 H 3.245938 3.816545 6.102168 4.690355 3.888579 34 H 2.642890 4.443045 5.188467 5.969776 4.134629 35 H 6.321155 4.869408 5.695646 4.862484 6.510621 36 H 5.984882 5.798554 4.303495 6.374878 6.461484 37 H 6.875293 4.678238 5.931024 5.331023 7.535734 38 H 3.771039 5.621911 5.057839 5.622007 3.251370 39 H 4.681269 7.217050 3.372359 7.354217 4.239326 40 H 4.580726 8.523526 2.163012 9.986186 5.828806 41 H 5.642697 9.388621 2.141469 9.781374 5.301367 42 H 1.081183 6.860308 4.882249 8.271661 3.152297 43 H 7.556103 1.079913 9.796088 2.941719 8.487509 44 H 3.135697 8.551167 5.751586 8.773855 1.080495 45 H 9.161731 2.727306 11.317066 2.161939 9.694145 46 H 7.452098 4.030744 8.802831 2.146602 7.216406 47 H 10.967316 5.068590 13.169406 3.406316 11.137852 48 H 9.607193 5.890279 11.100382 3.406658 9.083298 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391602 33 H 5.791000 4.968514 6.890033 6.212706 7.070277 34 H 7.000882 6.436877 8.233028 7.758052 8.565589 35 H 6.182776 4.661280 7.123075 5.844556 6.977063 36 H 7.650665 6.348504 8.708099 7.583910 8.677953 37 H 6.461620 5.534657 7.555171 6.775345 7.690777 38 H 6.961058 5.265400 7.823498 6.355136 7.558983 39 H 8.745032 6.945280 9.631404 8.024835 9.310716 40 H 11.157122 10.229989 12.392811 11.561927 12.577257 41 H 11.162608 9.422454 12.094646 10.502263 11.793792 42 H 9.285914 8.598180 10.441541 9.833458 10.689228 43 H 2.916434 4.304147 4.247116 5.302379 5.277112 44 H 9.946155 8.446723 10.719049 9.338816 10.440341 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395811 3.329843 0.000000 34 H 9.944224 2.562702 1.782589 0.000000 35 H 8.225650 3.061660 4.268075 4.699100 0.000000 36 H 9.962456 2.502750 4.747443 4.522411 1.777525 37 H 9.003381 2.488263 4.908821 4.831631 1.774765 38 H 8.739335 4.038688 2.567067 3.506803 3.449901 39 H 10.467699 4.299869 4.513670 4.670840 3.444436 40 H 13.942299 4.520555 6.127526 4.696458 6.455538 41 H 12.944050 5.784576 6.577341 6.217748 5.485596 42 H 11.998129 4.678499 3.636797 2.534850 6.706997 43 H 6.619224 5.166829 4.631552 5.204889 5.932001 44 H 11.470919 6.865010 4.778154 5.186414 7.124644 45 H 4.587410 6.826085 5.996179 7.005302 6.638241 46 H 4.600929 5.591831 4.464426 5.936717 3.820834 47 H 2.674192 8.951255 7.785080 9.073341 8.137821 48 H 2.673171 8.067469 6.698069 8.297811 6.072987 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800759 0.000000 39 H 3.093385 4.631361 2.391060 0.000000 40 H 4.977873 6.202299 5.988739 4.955757 0.000000 41 H 4.459624 6.229432 4.725966 2.502005 4.297544 42 H 6.205810 6.991655 4.582241 5.346681 4.211620 43 H 6.842894 5.655454 6.600198 8.272008 9.364269 44 H 7.148116 8.296823 3.768504 4.600380 6.604087 45 H 7.950574 6.661311 7.481502 9.248911 11.196145 46 H 5.532139 4.945150 4.343733 5.923235 9.467844 47 H 9.688488 8.460742 8.857921 10.691073 13.300757 48 H 7.839245 7.199055 6.447343 8.003393 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128399 0.000000 43 H 10.430954 7.511403 0.000000 44 H 5.504402 4.168697 9.340395 0.000000 45 H 11.600739 9.309167 2.267592 10.392450 0.000000 46 H 8.400484 8.019906 4.773709 7.653130 4.295278 47 H 13.147821 11.269425 4.703300 11.666497 2.461430 48 H 10.446676 10.252924 6.322225 9.328059 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598290 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96748 -25.28600 -25.27394 -19.64736 -14.86424 Alpha occ. eigenvalues -- -14.80383 -14.77364 -14.77288 -14.76420 -10.65459 Alpha occ. eigenvalues -- -10.65028 -10.63714 -10.62790 -10.62725 -10.60810 Alpha occ. eigenvalues -- -10.60714 -10.60094 -10.60004 -10.59987 -10.59102 Alpha occ. eigenvalues -- -10.58502 -10.57978 -10.57869 -10.57779 -10.57413 Alpha occ. eigenvalues -- -10.57224 -10.57075 -10.57015 -10.56661 -10.56425 Alpha occ. eigenvalues -- -10.54080 -8.31373 -6.23342 -6.23120 -6.22940 Alpha occ. eigenvalues -- -1.38265 -1.37437 -1.21477 -1.16297 -1.08853 Alpha occ. eigenvalues -- -1.02463 -1.02432 -0.98742 -0.98511 -0.95995 Alpha occ. eigenvalues -- -0.92929 -0.90492 -0.89855 -0.87136 -0.86502 Alpha occ. eigenvalues -- -0.86393 -0.84274 -0.82223 -0.76521 -0.74394 Alpha occ. eigenvalues -- -0.72983 -0.72617 -0.72412 -0.71332 -0.69192 Alpha occ. eigenvalues -- -0.68497 -0.66934 -0.65442 -0.63883 -0.62899 Alpha occ. eigenvalues -- -0.62337 -0.61667 -0.60589 -0.59513 -0.58018 Alpha occ. eigenvalues -- -0.57587 -0.57140 -0.56582 -0.55488 -0.54629 Alpha occ. eigenvalues -- -0.53986 -0.53705 -0.52772 -0.52272 -0.51259 Alpha occ. eigenvalues -- -0.50999 -0.50731 -0.50372 -0.50076 -0.49336 Alpha occ. eigenvalues -- -0.48409 -0.47533 -0.47137 -0.46839 -0.46096 Alpha occ. eigenvalues -- -0.44865 -0.44818 -0.43894 -0.43385 -0.43093 Alpha occ. eigenvalues -- -0.42898 -0.42776 -0.42195 -0.41972 -0.41227 Alpha occ. eigenvalues -- -0.40203 -0.39665 -0.37312 -0.36484 -0.35690 Alpha occ. eigenvalues -- -0.35371 -0.34255 -0.34073 -0.33283 -0.32583 Alpha occ. eigenvalues -- -0.31895 -0.30455 -0.27910 Alpha virt. eigenvalues -- -0.03326 0.00461 0.01556 0.01924 0.02822 Alpha virt. eigenvalues -- 0.03974 0.04988 0.07826 0.07971 0.08792 Alpha virt. eigenvalues -- 0.12243 0.12748 0.13535 0.14430 0.15082 Alpha virt. eigenvalues -- 0.15803 0.16222 0.17083 0.17714 0.18443 Alpha virt. eigenvalues -- 0.18745 0.19110 0.19230 0.19755 0.20470 Alpha virt. eigenvalues -- 0.21066 0.21179 0.21454 0.22363 0.22892 Alpha virt. eigenvalues -- 0.22991 0.23582 0.24447 0.24679 0.25061 Alpha virt. eigenvalues -- 0.25596 0.26019 0.26488 0.27340 0.28788 Alpha virt. eigenvalues -- 0.29314 0.29550 0.29941 0.30959 0.31439 Alpha virt. eigenvalues -- 0.32884 0.33582 0.33887 0.34555 0.36264 Alpha virt. eigenvalues -- 0.36840 0.37145 0.38263 0.39399 0.40906 Alpha virt. eigenvalues -- 0.41663 0.42076 0.42913 0.44300 0.44667 Alpha virt. eigenvalues -- 0.47628 0.47857 0.48604 0.49670 0.52522 Alpha virt. eigenvalues -- 0.52907 0.54027 0.54171 0.54954 0.55861 Alpha virt. eigenvalues -- 0.55994 0.56224 0.56708 0.57230 0.57999 Alpha virt. eigenvalues -- 0.58319 0.58917 0.59151 0.59374 0.60398 Alpha virt. eigenvalues -- 0.60568 0.61512 0.61915 0.62494 0.62617 Alpha virt. eigenvalues -- 0.62884 0.63177 0.63746 0.63939 0.64450 Alpha virt. eigenvalues -- 0.65547 0.65675 0.66350 0.66528 0.67546 Alpha virt. eigenvalues -- 0.67877 0.69342 0.69778 0.69877 0.70241 Alpha virt. eigenvalues -- 0.70525 0.70829 0.71212 0.71524 0.72499 Alpha virt. eigenvalues -- 0.73254 0.74625 0.75299 0.76505 0.77054 Alpha virt. eigenvalues -- 0.77379 0.78223 0.78924 0.79565 0.80627 Alpha virt. eigenvalues -- 0.81139 0.82051 0.82754 0.83014 0.83297 Alpha virt. eigenvalues -- 0.83553 0.84148 0.84389 0.85087 0.85568 Alpha virt. eigenvalues -- 0.86464 0.87133 0.87435 0.87869 0.88257 Alpha virt. eigenvalues -- 0.88809 0.89084 0.89173 0.90225 0.90777 Alpha virt. eigenvalues -- 0.91315 0.91414 0.92379 0.92492 0.92819 Alpha virt. eigenvalues -- 0.93523 0.93951 0.94848 0.95101 0.95564 Alpha virt. eigenvalues -- 0.96540 0.97809 0.98007 0.99145 0.99809 Alpha virt. eigenvalues -- 1.00071 1.00898 1.02017 1.02470 1.03327 Alpha virt. eigenvalues -- 1.03897 1.04233 1.04945 1.05912 1.06886 Alpha virt. eigenvalues -- 1.08001 1.08654 1.09102 1.10882 1.12707 Alpha virt. eigenvalues -- 1.14085 1.15410 1.16477 1.17240 1.18462 Alpha virt. eigenvalues -- 1.19118 1.19892 1.20841 1.21114 1.21596 Alpha virt. eigenvalues -- 1.23044 1.23891 1.25425 1.27152 1.27338 Alpha virt. eigenvalues -- 1.27923 1.28709 1.29144 1.29968 1.31550 Alpha virt. eigenvalues -- 1.32067 1.32684 1.34359 1.35373 1.36703 Alpha virt. eigenvalues -- 1.37090 1.37823 1.38920 1.39608 1.41032 Alpha virt. eigenvalues -- 1.41635 1.42114 1.42374 1.43011 1.43354 Alpha virt. eigenvalues -- 1.43633 1.43747 1.44253 1.45120 1.45807 Alpha virt. eigenvalues -- 1.47716 1.48238 1.48806 1.49278 1.49319 Alpha virt. eigenvalues -- 1.50368 1.51570 1.52482 1.53846 1.54562 Alpha virt. eigenvalues -- 1.55780 1.56527 1.57187 1.57779 1.58553 Alpha virt. eigenvalues -- 1.61168 1.63406 1.65594 1.65933 1.67025 Alpha virt. eigenvalues -- 1.68156 1.70447 1.71466 1.72251 1.74227 Alpha virt. eigenvalues -- 1.76153 1.77013 1.78788 1.78838 1.79676 Alpha virt. eigenvalues -- 1.80691 1.80878 1.81890 1.82350 1.83864 Alpha virt. eigenvalues -- 1.84371 1.84834 1.85410 1.85782 1.86300 Alpha virt. eigenvalues -- 1.87393 1.87692 1.89086 1.89822 1.90347 Alpha virt. eigenvalues -- 1.91036 1.91486 1.92920 1.94489 1.95868 Alpha virt. eigenvalues -- 1.96040 1.96808 1.96931 1.97397 1.97598 Alpha virt. eigenvalues -- 1.98121 1.98393 1.99847 2.00191 2.00950 Alpha virt. eigenvalues -- 2.01155 2.01437 2.02752 2.03283 2.04304 Alpha virt. eigenvalues -- 2.05000 2.05262 2.05874 2.07887 2.09079 Alpha virt. eigenvalues -- 2.09158 2.09812 2.10367 2.10803 2.11832 Alpha virt. eigenvalues -- 2.12865 2.13532 2.14202 2.14521 2.15926 Alpha virt. eigenvalues -- 2.16452 2.16834 2.18821 2.19645 2.20143 Alpha virt. eigenvalues -- 2.21914 2.22309 2.24555 2.25074 2.26264 Alpha virt. eigenvalues -- 2.27079 2.27999 2.28325 2.28965 2.29496 Alpha virt. eigenvalues -- 2.30449 2.30635 2.31164 2.32114 2.32212 Alpha virt. eigenvalues -- 2.33212 2.34471 2.34540 2.36153 2.36464 Alpha virt. eigenvalues -- 2.38374 2.38522 2.38765 2.40367 2.41003 Alpha virt. eigenvalues -- 2.41972 2.42383 2.42953 2.43747 2.44215 Alpha virt. eigenvalues -- 2.44778 2.46611 2.47546 2.48124 2.49176 Alpha virt. eigenvalues -- 2.50255 2.51103 2.51753 2.52016 2.53063 Alpha virt. eigenvalues -- 2.53531 2.55227 2.55766 2.55973 2.57641 Alpha virt. eigenvalues -- 2.58670 2.59475 2.60003 2.60468 2.60692 Alpha virt. eigenvalues -- 2.60998 2.61377 2.62241 2.63562 2.64306 Alpha virt. eigenvalues -- 2.64689 2.66347 2.66771 2.67462 2.68036 Alpha virt. eigenvalues -- 2.68607 2.70212 2.70885 2.71193 2.71472 Alpha virt. eigenvalues -- 2.73839 2.74802 2.76536 2.77207 2.78134 Alpha virt. eigenvalues -- 2.78373 2.79584 2.81168 2.81790 2.84122 Alpha virt. eigenvalues -- 2.84805 2.85740 2.85878 2.87679 2.89650 Alpha virt. eigenvalues -- 2.90652 2.92347 2.92535 2.94249 2.96128 Alpha virt. eigenvalues -- 2.98289 2.98960 3.02654 3.05573 3.05953 Alpha virt. eigenvalues -- 3.06138 3.08467 3.10868 3.11399 3.13170 Alpha virt. eigenvalues -- 3.16341 3.18127 3.19656 3.20099 3.20153 Alpha virt. eigenvalues -- 3.22252 3.24165 3.26304 3.29757 3.30561 Alpha virt. eigenvalues -- 3.35430 3.35824 3.37516 3.39249 3.45272 Alpha virt. eigenvalues -- 3.45544 3.46366 3.47088 3.49813 3.51027 Alpha virt. eigenvalues -- 3.51834 3.55626 3.57563 3.77533 3.82047 Alpha virt. eigenvalues -- 3.82731 4.01135 4.04307 4.06832 4.09868 Alpha virt. eigenvalues -- 4.10302 4.11797 4.15090 4.16695 4.17026 Alpha virt. eigenvalues -- 4.18593 4.20031 4.24913 4.29418 4.33540 Alpha virt. eigenvalues -- 4.37936 4.38366 4.43014 4.43668 4.45114 Alpha virt. eigenvalues -- 4.45747 4.50070 4.53334 4.61749 4.64814 Alpha virt. eigenvalues -- 4.65329 4.77173 4.88028 4.91535 5.32275 Alpha virt. eigenvalues -- 5.76608 Condensed to atoms (all electrons): 1 2 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2 F -0.000000 0.000002 -0.000019 -0.000735 0.000001 0.001498 3 F 0.000000 0.000000 -0.000021 -0.001772 -0.001154 -0.000000 4 O 0.000199 0.292257 0.016277 0.000000 0.000003 -0.000000 5 N 0.000001 -0.006136 0.000042 0.000000 -0.000001 -0.042200 6 N -0.000317 -0.000003 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.042059 -0.000056 0.000000 -0.000001 0.002657 8 N 0.000000 0.000209 -0.000002 -0.000000 0.000000 -0.026887 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004691 -0.030969 -0.011804 -0.000081 -0.000094 -0.000021 11 C -0.031661 0.006732 -0.000112 0.000002 0.000001 0.000008 12 C -0.000070 -0.007170 0.000504 0.000001 0.000001 0.001531 13 C 0.000068 -0.000090 -0.037586 0.005138 0.003427 -0.000004 14 C 0.389757 -0.000075 0.000372 0.000000 -0.000001 -0.000000 15 C -0.002080 -0.000045 -0.000023 -0.000000 -0.000000 0.000001 16 C 0.000036 0.000104 0.004474 -0.025789 0.000300 -0.000119 17 C 0.000005 0.000628 0.373972 -0.000178 -0.028685 -0.000008 18 C -0.000082 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000248 0.361419 0.005398 -0.000039 20 C 0.000002 -0.000067 -0.026546 0.005129 0.372455 0.000006 21 C 0.000000 0.000893 -0.000002 0.000009 0.000000 0.394236 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002818 -0.026402 -0.031977 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000282 0.000018 -0.000000 0.000000 0.005302 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004135 -0.000178 -0.000015 0.000006 0.000000 -0.000006 33 H 0.000001 0.000588 -0.000018 -0.000000 -0.000000 -0.000031 34 H -0.000008 0.000078 -0.000029 0.000000 -0.000000 0.001359 35 H -0.026489 -0.000157 0.000061 0.000000 -0.000000 0.000000 36 H -0.025708 -0.000054 0.000032 -0.000001 -0.000002 -0.000000 37 H 0.557080 0.000004 0.000007 -0.000000 0.000000 0.000000 38 H 0.000004 0.342004 -0.000167 -0.000000 0.000002 -0.000013 39 H 0.000007 -0.000167 0.519906 0.000009 -0.004124 0.000000 40 H -0.000000 -0.000000 0.000009 0.503389 -0.000097 0.000018 41 H 0.000000 0.000002 -0.004124 -0.000097 0.518897 -0.000000 42 H 0.000000 -0.000013 0.000000 0.000018 -0.000000 0.462655 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000002 -0.000000 -0.000000 -0.000088 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028945 0.000000 0.000001 0.000097 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000350 -0.000000 -0.000000 5 N 0.000000 0.004890 0.000000 -0.000000 0.000000 0.000000 6 N 0.003842 -0.000000 0.000014 0.014182 0.000001 -0.000003 7 N 0.000000 -0.046549 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039678 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000545 0.000539 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000056 0.000000 0.000000 12 C 0.000000 -0.000130 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002210 -0.000000 -0.000001 -0.000305 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004856 0.000000 -0.010397 -0.010380 -0.000162 -0.000159 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005885 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364678 -0.000000 0.004743 0.000625 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006475 0.000000 -0.034395 -0.040057 0.002548 0.002765 25 C 0.000000 0.405847 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002673 -0.000000 0.373345 0.004332 -0.025544 0.000505 27 C -0.000185 0.000000 0.004380 0.377758 0.000562 -0.025895 28 C 0.000125 -0.000000 -0.029785 0.000474 0.379373 0.003646 29 C 0.000003 -0.000000 0.000537 -0.033220 0.003574 0.380087 30 C -0.000001 -0.000000 0.003338 0.003576 -0.039757 -0.040721 31 C 0.000000 0.000000 -0.000194 -0.000179 -0.004614 -0.004746 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000017 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000145 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 -0.000088 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.463085 -0.000000 0.001528 -0.000008 -0.000000 0.000000 44 H -0.000000 0.494727 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001528 -0.000000 0.534896 -0.000123 -0.003975 0.000015 46 H -0.000008 -0.000000 -0.000123 0.522434 0.000014 -0.004028 47 H -0.000000 -0.000000 -0.003975 0.000014 0.515167 -0.000123 48 H 0.000000 0.000000 0.000015 -0.004028 -0.000123 0.516673 Mulliken charges: 1 1 S 0.295381 2 F -0.304183 3 F -0.304945 4 O -0.600389 5 N -0.297445 6 N -0.467558 7 N -0.328805 8 N -0.521593 9 N -0.519179 10 C 0.233316 11 C -0.127883 12 C -0.087340 13 C 0.000227 14 C -0.347969 15 C 0.040890 16 C 0.315728 17 C -0.150607 18 C 0.236818 19 C -0.220912 20 C -0.178047 21 C 0.271893 22 C -0.381053 23 C 0.348981 24 C 0.064372 25 C 0.213436 26 C -0.154609 27 C -0.147673 28 C -0.112536 29 C -0.106893 30 C 0.039501 31 C 0.260027 32 H 0.147756 33 H 0.186237 34 H 0.173643 35 H 0.151508 36 H 0.132888 37 H 0.137914 38 H 0.359873 39 H 0.161785 40 H 0.179935 41 H 0.165652 42 H 0.200150 43 H 0.202366 44 H 0.175089 45 H 0.156075 46 H 0.164349 47 H 0.172386 48 H 0.171443 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.295381 2 F -0.304183 3 F -0.304945 4 O -0.240516 5 N -0.297445 6 N -0.467558 7 N -0.328805 8 N -0.521593 9 N -0.519179 10 C 0.233316 11 C 0.019873 12 C 0.272540 13 C 0.000227 14 C 0.074341 15 C 0.040890 16 C 0.315728 17 C 0.011178 18 C 0.236818 19 C -0.040977 20 C -0.012395 21 C 0.472043 22 C -0.178687 23 C 0.348981 24 C 0.064372 25 C 0.388525 26 C 0.001466 27 C 0.016676 28 C 0.059850 29 C 0.064549 30 C 0.039501 31 C 0.260027 Electronic spatial extent (au): = 17390.6886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7739 Y= -3.1222 Z= 5.2359 Tot= 7.7429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.5247 YY= -190.4316 ZZ= -165.8067 XY= -2.0089 XZ= 27.0125 YZ= -6.8213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6037 YY= 12.4894 ZZ= 37.1143 XY= -2.0089 XZ= 27.0125 YZ= -6.8213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -585.7526 YYY= 17.1789 ZZZ= -37.3301 XYY= 12.7151 XXY= -131.8585 XXZ= 227.9603 XZZ= -29.7383 YZZ= 14.0545 YYZ= -36.8871 XYZ= 22.7040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25908.6169 YYYY= -2681.6342 ZZZZ= -1982.6604 XXXY= -333.0410 XXXZ= 1758.4981 YYYX= 486.9256 YYYZ= 21.5254 ZZZX= 93.2896 ZZZY= 110.8621 XXYY= -3853.6583 XXZZ= -3459.2533 YYZZ= -789.1814 XXYZ= 17.4895 YYXZ= 71.4654 ZZXY= 19.6952 N-N= 3.107755435986D+03 E-N=-1.041562724683D+04 KE= 1.782435601152D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\14-Jun-2023\0\\# m062x/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0.7571415 63,-1.5516518991,2.6129402179\F,-3.555105014,-0.9228138049,1.741020988 2\F,-6.939251912,-0.9863430681,-1.4897003774\O,-0.7836598668,0.3059012 21,-1.2227756009\N,-2.2026662634,2.0045532759,0.7838992369\N,1.5689327 705,-1.037417636,0.2387858149\N,-1.9938058785,2.7423401653,-0.32603165 92\N,-3.828359674,3.4665246988,0.7647047607\N,8.6960178334,0.782050583 ,-1.7304490054\C,-1.5065238735,-0.1799046824,-0.1173198995\C,-0.867711 8277,-1.5384324122,0.2903454549\C,-1.3867984798,0.8338433295,1.0460507 1\C,-2.9763385718,-0.3976348904,-0.4897507733\C,-0.783183186,-2.491319 8782,-0.9046734242\C,0.4984044302,-1.3502659571,0.8993545632\C,-3.9345 598673,-0.7635440475,0.4536837737\C,-3.4206700604,-0.2384631416,-1.802 9953255\C,2.6686581939,-0.9330496192,1.0669403949\C,-5.2701220644,-0.9 674396502,0.1539592864\C,-4.7525757527,-0.4340916951,-2.1575331118\C,- 3.3052594057,2.4388092081,1.4126509778\C,2.4155535834,-1.1743245135,2. 3898658035\C,-5.652256468,-0.7952997747,-1.1678757954\C,3.9733966736,- 0.5741890656,0.4798698478\C,-2.99246292,3.60795953,-0.2929622095\C,5.1 576485603,-0.6666565178,1.2233253494\C,4.0335232886,-0.1314026454,-0.8 477785014\C,6.374792879,-0.3166932803,0.6608019806\C,5.2462567533,0.21 95664722,-1.4216156681\C,6.420271092,0.1286250535,-0.6659181477\C,7.68 08709458,0.4905640883,-1.255548817\H,-1.5199392849,-1.9700468461,1.056 7597873\H,-0.342304825,1.1437353148,1.1301702232\H,-1.7174183194,0.407 3399401,1.9929621058\H,-0.1242416517,-2.0731836933,-1.6663178739\H,-1. 7730209269,-2.6507115929,-1.3383186076\H,-0.3836504682,-3.4557893438,- 0.5842369333\H,-1.0257480791,1.2410491704,-1.3423318693\H,-2.695433491 ,0.0376455163,-2.5593515024\H,-5.9802807741,-1.2471639475,0.921822754\ H,-5.0944613109,-0.3115382004,-3.1780321857\H,-3.6731846928,1.98583290 57,2.3228162715\H,3.0947561733,-1.1438915267,3.2288947188\H,-3.1141475 46,4.3647282925,-1.0545148082\H,5.1350320192,-1.0258230374,2.246394354 6\H,3.1165042172,-0.0641580476,-1.4210518792\H,7.2891437486,-0.3914344 214,1.2384301916\H,5.2898367308,0.5644260712,-2.4485875919\\Version=ES 64L-G16RevA.03\HF=-1794.8819267\RMSD=4.743e-09\RMSF=1.693e-06\Dipole=- 1.8781905,-1.2283494,2.0599802\Quadrupole=-36.8791516,9.2855916,27.593 56,-1.4935696,20.0831045,-5.0714736\PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 1 days 11 hours 44 minutes 39.1 seconds. Elapsed time: 0 days 8 hours 56 minutes 52.3 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 14 06:52:24 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-90576.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.757141563,-1.5516518991,2.6129402179 F,0,-3.555105014,-0.9228138049,1.7410209882 F,0,-6.939251912,-0.9863430681,-1.4897003774 O,0,-0.7836598668,0.305901221,-1.2227756009 N,0,-2.2026662634,2.0045532759,0.7838992369 N,0,1.5689327705,-1.037417636,0.2387858149 N,0,-1.9938058785,2.7423401653,-0.3260316592 N,0,-3.828359674,3.4665246988,0.7647047607 N,0,8.6960178334,0.782050583,-1.7304490054 C,0,-1.5065238735,-0.1799046824,-0.1173198995 C,0,-0.8677118277,-1.5384324122,0.2903454549 C,0,-1.3867984798,0.8338433295,1.04605071 C,0,-2.9763385718,-0.3976348904,-0.4897507733 C,0,-0.783183186,-2.4913198782,-0.9046734242 C,0,0.4984044302,-1.3502659571,0.8993545632 C,0,-3.9345598673,-0.7635440475,0.4536837737 C,0,-3.4206700604,-0.2384631416,-1.8029953255 C,0,2.6686581939,-0.9330496192,1.0669403949 C,0,-5.2701220644,-0.9674396502,0.1539592864 C,0,-4.7525757527,-0.4340916951,-2.1575331118 C,0,-3.3052594057,2.4388092081,1.4126509778 C,0,2.4155535834,-1.1743245135,2.3898658035 C,0,-5.652256468,-0.7952997747,-1.1678757954 C,0,3.9733966736,-0.5741890656,0.4798698478 C,0,-2.99246292,3.60795953,-0.2929622095 C,0,5.1576485603,-0.6666565178,1.2233253494 C,0,4.0335232886,-0.1314026454,-0.8477785014 C,0,6.374792879,-0.3166932803,0.6608019806 C,0,5.2462567533,0.2195664722,-1.4216156681 C,0,6.420271092,0.1286250535,-0.6659181477 C,0,7.6808709458,0.4905640883,-1.255548817 H,0,-1.5199392849,-1.9700468461,1.0567597873 H,0,-0.342304825,1.1437353148,1.1301702232 H,0,-1.7174183194,0.4073399401,1.9929621058 H,0,-0.1242416517,-2.0731836933,-1.6663178739 H,0,-1.7730209269,-2.6507115929,-1.3383186076 H,0,-0.3836504682,-3.4557893438,-0.5842369333 H,0,-1.0257480791,1.2410491704,-1.3423318693 H,0,-2.695433491,0.0376455163,-2.5593515024 H,0,-5.9802807741,-1.2471639475,0.921822754 H,0,-5.0944613109,-0.3115382004,-3.1780321857 H,0,-3.6731846928,1.9858329057,2.3228162715 H,0,3.0947561733,-1.1438915267,3.2288947188 H,0,-3.114147546,4.3647282925,-1.0545148082 H,0,5.1350320192,-1.0258230374,2.2463943546 H,0,3.1165042172,-0.0641580476,-1.4210518792 H,0,7.2891437486,-0.3914344214,1.2384301916 H,0,5.2898367308,0.5644260712,-2.4485875919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7447 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7154 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3515 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3403 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4073 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9733 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.349 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4508 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3415 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2962 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3806 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.322 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3227 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3555 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.158 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5556 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5477 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5318 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5308 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5075 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.095 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0927 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3936 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3955 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0905 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0924 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.092 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3839 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3921 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0836 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3684 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4751 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3867 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0827 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3854 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0832 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0812 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0799 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4013 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4008 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0805 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0845 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3868 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0836 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4002 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0841 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.3992 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0842 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.438 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.4419 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.4805 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1924 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.6233 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.6961 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.7405 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.742 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6747 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2408 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9412 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.5448 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.076 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4884 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.492 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2063 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.6541 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.4423 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0621 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.5072 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.831 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.4389 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8196 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5879 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.5151 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.9178 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.5151 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.1731 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.2054 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.6214 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.8731 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5306 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.9325 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 109.0405 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.8156 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.6113 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.9477 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.1159 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.9362 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 118.8632 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.3803 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7547 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 121.8893 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.2168 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.892 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.7878 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9617 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.249 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0079 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.1638 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.8282 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4267 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.7366 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.8367 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3012 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.5904 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 127.1069 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.0806 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.8787 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0383 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4115 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.2888 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.2997 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.3529 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.477 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 119.17 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.6476 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.7384 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6133 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.6795 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3117 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 119.0047 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.6439 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.9941 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3618 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.5691 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.4703 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9595 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.5926 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.5037 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9036 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 120.3434 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.8048 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 119.8516 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0035 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0003 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3569 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.8 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3528 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.138 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -166.115 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -47.0048 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 74.5876 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 173.5445 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8072 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.4435 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.5716 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.1434 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 112.6539 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -128.3311 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -9.7592 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.141 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2646 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -172.9769 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 7.4288 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.251 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.9128 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) -0.0329 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6137 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2352 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4647 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.92 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5086 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4197 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8868 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.1564 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.2063 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.3628 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.5336 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.1709 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.26 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.8175 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.8198 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.389 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.9537 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.2461 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.2089 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -168.7204 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 72.0798 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -48.883 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -47.6708 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -166.8706 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 72.1666 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.309 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 5.7694 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.7614 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.1601 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.6368 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 126.4416 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.3894 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.9943 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.8828 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.879 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.7373 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.8489 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.2526 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3637 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.5247 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 106.6818 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -73.493 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -129.3091 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 50.5161 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -9.9089 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 169.9162 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.4399 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9399 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.6351 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1352 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9288 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.434 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.003 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4917 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.6792 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.2261 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1724 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.7329 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0812 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.8917 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5676 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4053 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2986 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.1388 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8437 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.4064 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -169.4077 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 10.5969 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 11.0642 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -168.9311 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9664 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0793 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1289 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.8254 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9121 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0418 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1145 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9316 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.5318 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.2164 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.4636 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.7882 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.6293 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2078 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.3662 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.7967 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2539 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8768 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.0076 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.6153 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0615 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8412 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.8964 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0064 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0574 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.877 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.5674 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2522 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1531 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9727 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9436 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.124 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757142 -1.551652 2.612940 2 9 0 -3.555105 -0.922814 1.741021 3 9 0 -6.939252 -0.986343 -1.489700 4 8 0 -0.783660 0.305901 -1.222776 5 7 0 -2.202666 2.004553 0.783899 6 7 0 1.568933 -1.037418 0.238786 7 7 0 -1.993806 2.742340 -0.326032 8 7 0 -3.828360 3.466525 0.764705 9 7 0 8.696018 0.782051 -1.730449 10 6 0 -1.506524 -0.179905 -0.117320 11 6 0 -0.867712 -1.538432 0.290345 12 6 0 -1.386798 0.833843 1.046051 13 6 0 -2.976339 -0.397635 -0.489751 14 6 0 -0.783183 -2.491320 -0.904673 15 6 0 0.498404 -1.350266 0.899355 16 6 0 -3.934560 -0.763544 0.453684 17 6 0 -3.420670 -0.238463 -1.802995 18 6 0 2.668658 -0.933050 1.066940 19 6 0 -5.270122 -0.967440 0.153959 20 6 0 -4.752576 -0.434092 -2.157533 21 6 0 -3.305259 2.438809 1.412651 22 6 0 2.415554 -1.174325 2.389866 23 6 0 -5.652256 -0.795300 -1.167876 24 6 0 3.973397 -0.574189 0.479870 25 6 0 -2.992463 3.607960 -0.292962 26 6 0 5.157649 -0.666657 1.223325 27 6 0 4.033523 -0.131403 -0.847779 28 6 0 6.374793 -0.316693 0.660802 29 6 0 5.246257 0.219566 -1.421616 30 6 0 6.420271 0.128625 -0.665918 31 6 0 7.680871 0.490564 -1.255549 32 1 0 -1.519939 -1.970047 1.056760 33 1 0 -0.342305 1.143735 1.130170 34 1 0 -1.717418 0.407340 1.992962 35 1 0 -0.124242 -2.073184 -1.666318 36 1 0 -1.773021 -2.650712 -1.338319 37 1 0 -0.383650 -3.455789 -0.584237 38 1 0 -1.025748 1.241049 -1.342332 39 1 0 -2.695433 0.037646 -2.559352 40 1 0 -5.980281 -1.247164 0.921823 41 1 0 -5.094461 -0.311538 -3.178032 42 1 0 -3.673185 1.985833 2.322816 43 1 0 3.094756 -1.143892 3.228895 44 1 0 -3.114148 4.364728 -1.054515 45 1 0 5.135032 -1.025823 2.246394 46 1 0 3.116504 -0.064158 -1.421052 47 1 0 7.289144 -0.391434 1.238430 48 1 0 5.289837 0.564426 -2.448588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444227 0.000000 3 F 8.739892 4.679107 0.000000 4 O 4.531809 4.239663 6.295431 0.000000 5 N 4.975183 3.363726 6.045656 2.987598 0.000000 6 N 2.561260 5.340937 8.682136 3.078207 4.876033 7 N 5.885884 4.488175 6.301955 2.864409 1.349036 8 N 7.044494 4.504903 5.881158 4.817657 2.186460 9 N 9.345424 12.847088 15.736799 9.505195 11.251568 10 C 3.802656 2.863919 5.661122 1.407328 2.463466 11 C 2.834567 3.115370 6.351139 2.387083 3.818173 12 C 3.569623 2.875827 6.369682 2.406257 1.450836 13 C 4.989721 2.363710 4.129305 2.416636 2.826882 14 C 3.953376 4.140466 6.364306 2.815250 5.007902 15 C 1.744671 4.161977 7.820406 2.981613 4.308587 16 C 5.224516 1.351514 3.585325 3.725909 3.281899 17 C 6.219249 3.611988 3.610803 2.754416 3.634100 18 C 2.535090 6.260169 9.942394 4.323922 5.695562 19 C 6.535732 2.337101 2.342641 4.862627 4.317274 20 C 7.373150 4.107494 2.352134 4.144111 4.593588 21 C 5.819586 3.386851 5.775917 4.225309 1.341499 22 C 1.715363 6.011075 10.129104 5.047496 5.832011 23 C 7.479774 3.588312 1.340308 4.991882 4.852657 24 C 3.981171 7.641360 11.096620 5.128659 6.699709 25 C 7.008951 4.998156 6.173892 4.080068 2.086701 26 C 4.698799 8.731878 12.401520 6.498340 7.842365 27 C 4.972762 8.057015 11.024735 4.851506 6.790783 28 C 6.074041 10.006854 13.503217 7.428252 8.886852 29 C 6.290231 9.421851 12.245223 6.033812 7.971005 30 C 6.756129 10.315377 13.431256 7.227596 8.942937 31 C 8.189865 11.714274 14.696397 8.466608 10.204696 32 H 2.789597 2.388893 6.068038 3.304289 4.042031 33 H 3.266879 3.868572 7.410848 2.536358 2.078907 34 H 3.216437 2.282515 6.429528 3.350099 2.061162 35 H 4.400100 4.970325 6.903389 2.508308 5.191469 36 H 4.818931 3.955223 5.429823 3.119895 5.134189 37 H 3.892183 4.677704 7.063564 3.836412 5.915738 38 H 5.159656 4.537292 6.320801 0.973346 2.547339 39 H 6.418625 4.489401 4.494741 2.348036 3.910099 40 H 6.953089 2.580265 2.608275 5.832339 4.986287 41 H 8.325533 5.190410 2.590189 4.773601 5.424358 42 H 5.676774 2.968612 5.834064 4.872653 2.128624 43 H 2.451553 6.817866 11.089242 6.079587 6.629735 44 H 7.964965 5.997296 6.592024 4.683328 3.127458 45 H 4.424565 8.705429 12.639157 6.988529 8.072415 46 H 4.904317 7.432790 10.098186 3.922695 6.118411 47 H 6.775134 10.868886 14.499788 8.468410 9.800092 48 H 7.116332 9.899379 12.364261 6.201356 8.286165 6 7 8 9 10 6 N 0.000000 7 N 5.224815 0.000000 8 N 7.049316 2.253827 0.000000 9 N 7.614702 10.958442 13.049606 0.000000 10 C 3.212565 2.969936 4.411954 10.373977 0.000000 11 C 2.488154 4.469119 5.834385 10.046550 1.555593 12 C 3.590215 2.427638 3.601581 10.458242 1.547724 13 C 4.647535 3.294179 4.151063 11.797241 1.531818 14 C 2.992287 5.402928 6.896074 10.062411 2.546721 15 C 1.296247 4.945918 6.476148 8.869245 2.534386 16 C 5.514492 4.082365 4.242817 12.910879 2.561648 17 C 5.450077 3.619745 4.526172 12.159804 2.551252 18 C 1.380626 6.098150 7.852314 6.862654 4.404753 19 C 6.839939 4.972636 4.702311 14.200872 3.854669 20 C 6.787328 4.588565 4.960691 13.510221 3.842386 21 C 6.100808 2.198877 1.322750 12.516173 3.526177 22 C 2.315741 6.492982 7.947646 7.761999 4.759994 23 C 7.360903 5.158281 5.022411 14.445674 4.320819 24 C 2.460518 6.874325 8.790671 5.387768 5.526448 25 C 6.532122 1.322008 1.355502 12.110851 4.072687 26 C 3.739741 8.072488 9.901609 4.831521 6.815090 27 C 2.841776 6.697710 8.795134 4.832428 5.588206 28 C 4.877892 8.964651 10.882456 3.509046 7.920817 29 C 4.226068 7.744882 9.882884 3.508934 6.889181 30 C 5.070861 8.817240 10.873026 2.596000 7.951744 31 C 6.474840 9.976666 12.058199 1.158023 9.281881 32 H 3.328665 4.933888 5.913579 10.941131 2.140853 33 H 3.033945 2.720940 4.204937 9.487109 2.159551 34 H 3.995568 3.302476 3.914499 11.065435 2.200596 35 H 2.751194 5.336751 7.093570 9.271109 2.809734 36 H 4.032199 5.491674 6.787319 11.024445 2.768889 37 H 3.215349 6.409062 7.848828 10.085309 3.494321 38 H 3.797856 2.055207 4.152948 9.740331 1.936727 39 H 5.212500 3.577062 4.908165 11.445802 2.724767 40 H 7.582952 5.776267 5.184044 15.051445 4.715226 41 H 7.523454 5.203282 5.605528 13.909304 4.717900 42 H 6.400236 3.226300 2.155050 13.071925 3.916517 43 H 3.358605 7.323507 8.675120 7.725184 5.770459 44 H 7.265470 2.101903 2.150913 12.360116 4.910853 45 H 4.092394 8.463850 10.135037 5.635984 7.100210 46 H 2.469266 5.932181 8.091625 5.651793 4.804738 47 H 5.842722 9.921756 11.777400 3.488639 8.902054 48 H 4.861379 7.893035 10.094005 3.487858 7.223528 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521166 2.530190 0.000000 14 C 1.530755 3.902100 3.060328 0.000000 15 C 1.507505 2.888917 3.861471 2.489777 0.000000 16 C 3.167442 3.064903 1.393609 3.842072 4.493778 17 C 3.548181 3.661084 1.395485 3.583111 4.888552 18 C 3.670899 4.423695 5.880131 4.269740 2.216338 19 C 4.441379 4.372716 2.449588 4.855464 5.829071 20 C 4.722695 4.816541 2.436769 4.643051 6.144651 21 C 4.797881 2.528004 3.431142 6.003085 5.393368 22 C 3.914127 4.505159 6.161813 4.777068 2.434757 23 C 5.056730 5.074417 2.789001 5.162716 6.512454 24 C 4.939840 5.570889 7.019270 5.312006 3.585224 25 C 5.598229 3.473735 4.010458 6.515851 6.179949 26 C 6.159173 6.716600 8.316775 6.568962 4.720258 27 C 5.224669 5.822214 7.024046 5.364057 4.127368 28 C 7.354166 7.855855 9.421995 7.643058 5.971358 29 C 6.588018 7.103811 8.298216 6.631009 5.513019 30 C 7.537123 8.023622 9.412983 7.668824 6.301246 31 C 8.921036 9.361508 10.721542 8.980811 7.721405 32 H 1.095026 2.807070 2.642967 2.159110 2.117219 33 H 2.859262 1.092738 3.455156 4.189104 2.641990 34 H 2.721568 1.089888 2.897711 4.203726 3.032330 35 H 2.160379 4.171546 3.510873 1.090479 2.737330 36 H 2.170091 4.239871 2.691541 1.092352 3.443503 37 H 2.162283 4.697349 4.010395 1.092020 2.722553 38 H 3.227403 2.449601 2.686444 3.765762 3.750082 39 H 3.734349 3.917318 2.133454 3.576357 4.908110 40 H 5.159647 5.044413 3.426063 5.647463 6.479544 41 H 5.603599 5.735986 3.423553 5.339169 6.998870 42 H 4.941868 2.860904 3.751939 6.230064 5.527925 43 H 4.948928 5.362889 7.158451 5.825836 3.494337 44 H 6.457742 4.456822 4.797713 7.243013 7.037705 45 H 6.334179 6.887195 8.583440 6.863103 4.839225 46 H 4.579994 5.212748 6.172622 4.622264 3.727305 47 H 8.291487 8.764148 10.409936 8.611903 6.866474 48 H 7.059686 7.540725 8.549401 6.971573 6.150820 16 17 18 19 20 16 C 0.000000 17 C 2.373266 0.000000 18 C 6.633800 6.767488 0.000000 19 C 1.383884 2.789543 7.991179 0.000000 20 C 2.756110 1.392099 8.106843 2.428026 0.000000 21 C 3.401574 4.185868 6.868525 4.128864 4.805674 22 C 6.651427 7.246891 1.368359 8.006978 8.521083 23 C 2.362402 2.386089 8.616902 1.386689 1.385395 24 C 7.910267 7.745735 1.475051 9.257619 9.116914 25 C 4.533770 4.154339 7.383657 5.130472 4.786732 26 C 9.125239 9.106564 2.508086 10.486773 10.473626 27 C 8.098380 7.515910 2.484279 9.394693 8.888341 28 C 10.321111 10.100867 3.778925 11.674091 11.479335 29 C 9.421818 8.687397 3.763702 10.699796 10.047164 30 C 10.453325 9.913214 4.266679 11.770253 11.286012 31 C 11.807307 11.138913 5.704639 13.108803 12.500366 32 H 2.765817 3.845694 4.315068 3.985491 4.810486 33 H 4.123063 4.471047 3.658269 5.449168 5.722676 34 H 2.942119 4.210394 4.678870 4.230089 5.210259 35 H 4.552811 3.775092 4.070737 5.569216 4.934510 36 H 3.383035 2.957975 5.335180 4.158126 3.802928 37 H 4.575415 4.589123 4.290360 5.533030 5.540165 38 H 3.962985 2.852511 4.917310 5.013085 4.166521 39 H 3.354955 1.083641 6.547192 3.873148 2.148448 40 H 2.153605 3.872172 8.655858 1.082675 3.413324 41 H 3.839146 2.167405 8.869729 3.400475 1.083201 42 H 3.334823 4.693994 7.093382 3.996995 5.205252 43 H 7.566885 8.281938 2.213608 8.913897 9.544529 44 H 5.408042 4.673708 8.124522 5.877129 5.189390 45 H 9.248789 9.498291 2.735456 10.613620 10.840180 46 H 7.329480 6.550642 2.673134 8.580914 7.912122 47 H 11.257256 11.134351 4.655281 12.619153 12.511491 48 H 9.760952 8.771223 4.633783 10.983287 10.096128 21 22 23 24 25 21 C 0.000000 22 C 6.836475 0.000000 23 C 4.756782 8.825573 0.000000 24 C 7.932659 2.536754 9.768170 0.000000 25 C 2.091380 7.701587 5.218110 8.161546 0.000000 26 C 9.016683 3.022851 11.071966 1.401331 9.327153 27 C 8.097732 3.766677 9.713782 1.400830 7.978417 28 C 10.092645 4.404630 12.174689 2.421930 10.200885 29 C 9.278283 4.948050 10.948604 2.421955 8.979508 30 C 10.209963 5.203197 12.118231 2.791769 10.042133 31 C 11.472141 6.616983 13.395276 4.229745 11.160859 32 H 4.769910 4.230656 4.837880 5.697189 5.924882 33 H 3.245938 3.816545 6.102168 4.690355 3.888579 34 H 2.642890 4.443045 5.188467 5.969776 4.134629 35 H 6.321155 4.869408 5.695646 4.862484 6.510621 36 H 5.984882 5.798554 4.303495 6.374878 6.461484 37 H 6.875293 4.678238 5.931024 5.331023 7.535734 38 H 3.771039 5.621911 5.057839 5.622007 3.251370 39 H 4.681269 7.217050 3.372359 7.354217 4.239326 40 H 4.580726 8.523526 2.163012 9.986186 5.828806 41 H 5.642697 9.388621 2.141469 9.781374 5.301367 42 H 1.081183 6.860308 4.882249 8.271661 3.152297 43 H 7.556103 1.079913 9.796088 2.941719 8.487509 44 H 3.135697 8.551167 5.751586 8.773855 1.080495 45 H 9.161731 2.727306 11.317066 2.161939 9.694145 46 H 7.452098 4.030744 8.802831 2.146602 7.216406 47 H 10.967316 5.068590 13.169406 3.406316 11.137852 48 H 9.607193 5.890279 11.100382 3.406658 9.083298 26 27 28 29 30 26 C 0.000000 27 C 2.416532 0.000000 28 C 1.385766 2.791360 0.000000 29 C 2.790870 1.386792 2.428504 0.000000 30 C 2.407474 2.407748 1.400201 1.399164 0.000000 31 C 3.721643 3.722400 2.455586 2.455273 1.437976 32 H 6.805641 6.152140 8.075714 7.531146 8.391602 33 H 5.791000 4.968514 6.890033 6.212706 7.070277 34 H 7.000882 6.436877 8.233028 7.758052 8.565589 35 H 6.182776 4.661280 7.123075 5.844556 6.977063 36 H 7.650665 6.348504 8.708099 7.583910 8.677953 37 H 6.461620 5.534657 7.555171 6.775345 7.690777 38 H 6.961058 5.265400 7.823498 6.355136 7.558983 39 H 8.745032 6.945280 9.631404 8.024835 9.310716 40 H 11.157122 10.229989 12.392811 11.561927 12.577257 41 H 11.162608 9.422454 12.094646 10.502263 11.793792 42 H 9.285914 8.598180 10.441541 9.833458 10.689228 43 H 2.916434 4.304147 4.247116 5.302379 5.277112 44 H 9.946155 8.446723 10.719049 9.338816 10.440341 45 H 1.084519 3.404000 2.134004 3.875263 3.386171 46 H 3.394408 1.083553 3.874833 2.148568 3.394447 47 H 2.149243 3.875429 1.084102 3.409187 2.156837 48 H 3.875046 2.150602 3.409077 1.084204 2.155392 31 32 33 34 35 31 C 0.000000 32 H 9.800831 0.000000 33 H 8.395811 3.329843 0.000000 34 H 9.944224 2.562702 1.782589 0.000000 35 H 8.225650 3.061660 4.268075 4.699100 0.000000 36 H 9.962456 2.502750 4.747443 4.522411 1.777525 37 H 9.003381 2.488263 4.908821 4.831631 1.774765 38 H 8.739335 4.038688 2.567067 3.506803 3.449901 39 H 10.467699 4.299869 4.513670 4.670840 3.444436 40 H 13.942299 4.520555 6.127526 4.696458 6.455538 41 H 12.944050 5.784576 6.577341 6.217748 5.485596 42 H 11.998129 4.678499 3.636797 2.534850 6.706997 43 H 6.619224 5.166829 4.631552 5.204889 5.932001 44 H 11.470919 6.865010 4.778154 5.186414 7.124644 45 H 4.587410 6.826085 5.996179 7.005302 6.638241 46 H 4.600929 5.591831 4.464426 5.936717 3.820834 47 H 2.674192 8.951255 7.785080 9.073341 8.137821 48 H 2.673171 8.067469 6.698069 8.297811 6.072987 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962857 4.800759 0.000000 39 H 3.093385 4.631361 2.391060 0.000000 40 H 4.977873 6.202299 5.988739 4.955757 0.000000 41 H 4.459624 6.229432 4.725966 2.502005 4.297544 42 H 6.205810 6.991655 4.582241 5.346681 4.211620 43 H 6.842894 5.655454 6.600198 8.272008 9.364269 44 H 7.148116 8.296823 3.768504 4.600380 6.604087 45 H 7.950574 6.661311 7.481502 9.248911 11.196145 46 H 5.532139 4.945150 4.343733 5.923235 9.467844 47 H 9.688488 8.460742 8.857921 10.691073 13.300757 48 H 7.839245 7.199055 6.447343 8.003393 11.901978 41 42 43 44 45 41 H 0.000000 42 H 6.128399 0.000000 43 H 10.430954 7.511403 0.000000 44 H 5.504402 4.168697 9.340395 0.000000 45 H 11.600739 9.309167 2.267592 10.392450 0.000000 46 H 8.400484 8.019906 4.773709 7.653130 4.295278 47 H 13.147821 11.269425 4.703300 11.666497 2.461430 48 H 10.446676 10.252924 6.322225 9.328059 4.959406 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.484818 4.301744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617516 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7554359863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-90576.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3372 2981. Error on total polarization charges = 0.01036 SCF Done: E(RM062X) = -1794.88192672 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13879779D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.47D+02 7.02D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.99D+01 8.84D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 5.98D-01 1.43D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.15D-03 9.10D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 2.79D-05 7.65D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.24D-07 2.96D-05. 104 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.94D-10 1.37D-06. 14 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.19D-12 9.20D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 4.11D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 9.30D-15 Solved reduced A of dimension 985 with 147 vectors. Isotropic polarizability for W= 0.000000 354.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96748 -25.28600 -25.27394 -19.64736 -14.86424 Alpha occ. eigenvalues -- -14.80383 -14.77364 -14.77288 -14.76420 -10.65459 Alpha occ. eigenvalues -- -10.65028 -10.63714 -10.62790 -10.62725 -10.60810 Alpha occ. eigenvalues -- -10.60714 -10.60095 -10.60004 -10.59987 -10.59102 Alpha occ. eigenvalues -- -10.58502 -10.57978 -10.57869 -10.57779 -10.57413 Alpha occ. eigenvalues -- -10.57224 -10.57075 -10.57015 -10.56661 -10.56425 Alpha occ. eigenvalues -- -10.54080 -8.31373 -6.23342 -6.23120 -6.22940 Alpha occ. eigenvalues -- -1.38265 -1.37437 -1.21477 -1.16297 -1.08853 Alpha occ. eigenvalues -- -1.02463 -1.02432 -0.98742 -0.98511 -0.95995 Alpha occ. eigenvalues -- -0.92929 -0.90492 -0.89855 -0.87136 -0.86502 Alpha occ. 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eigenvalues -- 1.03897 1.04233 1.04945 1.05912 1.06886 Alpha virt. eigenvalues -- 1.08001 1.08654 1.09102 1.10882 1.12707 Alpha virt. eigenvalues -- 1.14085 1.15410 1.16477 1.17240 1.18462 Alpha virt. eigenvalues -- 1.19118 1.19892 1.20841 1.21114 1.21596 Alpha virt. eigenvalues -- 1.23044 1.23891 1.25425 1.27152 1.27338 Alpha virt. eigenvalues -- 1.27923 1.28709 1.29144 1.29968 1.31550 Alpha virt. eigenvalues -- 1.32067 1.32684 1.34359 1.35373 1.36703 Alpha virt. eigenvalues -- 1.37090 1.37823 1.38920 1.39608 1.41032 Alpha virt. eigenvalues -- 1.41635 1.42114 1.42374 1.43011 1.43354 Alpha virt. eigenvalues -- 1.43633 1.43747 1.44253 1.45120 1.45807 Alpha virt. eigenvalues -- 1.47716 1.48238 1.48806 1.49278 1.49319 Alpha virt. eigenvalues -- 1.50368 1.51570 1.52482 1.53846 1.54562 Alpha virt. eigenvalues -- 1.55780 1.56527 1.57187 1.57779 1.58553 Alpha virt. eigenvalues -- 1.61168 1.63406 1.65594 1.65933 1.67025 Alpha virt. eigenvalues -- 1.68156 1.70447 1.71466 1.72251 1.74227 Alpha virt. eigenvalues -- 1.76153 1.77013 1.78788 1.78838 1.79676 Alpha virt. eigenvalues -- 1.80691 1.80878 1.81890 1.82350 1.83864 Alpha virt. eigenvalues -- 1.84371 1.84834 1.85410 1.85782 1.86300 Alpha virt. eigenvalues -- 1.87393 1.87692 1.89086 1.89822 1.90347 Alpha virt. eigenvalues -- 1.91036 1.91486 1.92920 1.94489 1.95868 Alpha virt. eigenvalues -- 1.96040 1.96808 1.96931 1.97397 1.97598 Alpha virt. eigenvalues -- 1.98121 1.98393 1.99847 2.00191 2.00950 Alpha virt. eigenvalues -- 2.01155 2.01437 2.02752 2.03283 2.04304 Alpha virt. eigenvalues -- 2.05000 2.05262 2.05874 2.07887 2.09079 Alpha virt. eigenvalues -- 2.09158 2.09812 2.10367 2.10803 2.11832 Alpha virt. eigenvalues -- 2.12865 2.13532 2.14202 2.14521 2.15926 Alpha virt. eigenvalues -- 2.16452 2.16834 2.18821 2.19645 2.20143 Alpha virt. eigenvalues -- 2.21914 2.22309 2.24555 2.25074 2.26264 Alpha virt. eigenvalues -- 2.27079 2.27999 2.28325 2.28965 2.29496 Alpha virt. eigenvalues -- 2.30449 2.30635 2.31164 2.32114 2.32212 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3.05953 Alpha virt. eigenvalues -- 3.06138 3.08467 3.10868 3.11399 3.13170 Alpha virt. eigenvalues -- 3.16341 3.18127 3.19656 3.20099 3.20153 Alpha virt. eigenvalues -- 3.22252 3.24165 3.26304 3.29757 3.30561 Alpha virt. eigenvalues -- 3.35430 3.35824 3.37516 3.39249 3.45272 Alpha virt. eigenvalues -- 3.45544 3.46366 3.47088 3.49813 3.51027 Alpha virt. eigenvalues -- 3.51834 3.55626 3.57563 3.77533 3.82047 Alpha virt. eigenvalues -- 3.82731 4.01135 4.04307 4.06832 4.09868 Alpha virt. eigenvalues -- 4.10302 4.11797 4.15090 4.16695 4.17026 Alpha virt. eigenvalues -- 4.18593 4.20031 4.24913 4.29418 4.33540 Alpha virt. eigenvalues -- 4.37936 4.38366 4.43014 4.43668 4.45114 Alpha virt. eigenvalues -- 4.45747 4.50070 4.53334 4.61749 4.64814 Alpha virt. eigenvalues -- 4.65329 4.77173 4.88028 4.91535 5.32275 Alpha virt. eigenvalues -- 5.76608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.319973 -0.000096 -0.000000 0.000092 0.000114 -0.089814 2 F -0.000096 9.115704 -0.000001 0.000016 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0.437361 19 C -0.000001 -0.039590 -0.039209 -0.000048 0.000031 0.000000 20 C -0.000000 -0.000008 -0.042282 0.000923 0.000016 0.000000 21 C -0.000002 0.000694 0.000000 -0.000171 0.384946 -0.000000 22 C 0.323316 0.000000 0.000000 -0.000013 -0.000001 -0.117914 23 C -0.000000 0.002392 0.284781 -0.000016 0.000022 0.000000 24 C 0.003925 0.000000 -0.000000 0.000020 -0.000000 -0.070531 25 C 0.000000 -0.000001 0.000000 0.000165 -0.118652 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004794 27 C 0.000109 -0.000000 0.000000 -0.000083 0.000000 -0.008471 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 0.000734 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001121 0.010883 0.000000 0.003136 0.000016 0.003732 33 H -0.002117 0.000193 0.000000 -0.000399 -0.036897 0.001405 34 H 0.001836 0.008589 0.000000 0.003491 -0.032849 0.000178 35 H 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C 0.000002 -0.000067 -0.026546 0.005129 0.372455 0.000006 21 C 0.000000 0.000893 -0.000002 0.000009 0.000000 0.394236 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002818 -0.026402 -0.031977 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000282 0.000018 -0.000000 0.000000 0.005302 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004135 -0.000178 -0.000015 0.000006 0.000000 -0.000006 33 H 0.000001 0.000588 -0.000018 -0.000000 -0.000000 -0.000031 34 H -0.000008 0.000078 -0.000029 0.000000 -0.000000 0.001359 35 H -0.026489 -0.000157 0.000061 0.000000 -0.000000 0.000000 36 H 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0.000000 4 O -0.000000 0.000003 0.000000 0.000350 -0.000000 -0.000000 5 N 0.000000 0.004890 0.000000 -0.000000 0.000000 0.000000 6 N 0.003842 -0.000000 0.000014 0.014182 0.000001 -0.000003 7 N 0.000000 -0.046549 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039678 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000545 0.000539 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000056 0.000000 0.000000 12 C 0.000000 -0.000130 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002210 -0.000000 -0.000001 -0.000305 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004856 0.000000 -0.010397 -0.010380 -0.000162 -0.000159 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005885 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364678 -0.000000 0.004743 0.000625 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006475 0.000000 -0.034395 -0.040057 0.002548 0.002765 25 C 0.000000 0.405847 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002673 -0.000000 0.373345 0.004332 -0.025544 0.000505 27 C -0.000185 0.000000 0.004380 0.377758 0.000562 -0.025895 28 C 0.000125 -0.000000 -0.029785 0.000474 0.379373 0.003646 29 C 0.000003 -0.000000 0.000537 -0.033220 0.003574 0.380087 30 C -0.000001 -0.000000 0.003338 0.003576 -0.039757 -0.040721 31 C 0.000000 0.000000 -0.000194 -0.000179 -0.004614 -0.004746 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000017 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000145 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 -0.000088 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.463085 -0.000000 0.001528 -0.000008 -0.000000 0.000000 44 H -0.000000 0.494727 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001528 -0.000000 0.534896 -0.000123 -0.003975 0.000015 46 H -0.000008 -0.000000 -0.000123 0.522434 0.000014 -0.004028 47 H -0.000000 -0.000000 -0.003975 0.000014 0.515167 -0.000123 48 H 0.000000 0.000000 0.000015 -0.004028 -0.000123 0.516673 Mulliken charges: 1 1 S 0.295381 2 F -0.304183 3 F -0.304946 4 O -0.600389 5 N -0.297445 6 N -0.467557 7 N -0.328805 8 N -0.521593 9 N -0.519178 10 C 0.233316 11 C -0.127883 12 C -0.087340 13 C 0.000227 14 C -0.347969 15 C 0.040890 16 C 0.315729 17 C -0.150607 18 C 0.236817 19 C -0.220912 20 C -0.178047 21 C 0.271893 22 C -0.381053 23 C 0.348981 24 C 0.064371 25 C 0.213436 26 C -0.154608 27 C -0.147673 28 C -0.112536 29 C -0.106893 30 C 0.039501 31 C 0.260026 32 H 0.147756 33 H 0.186237 34 H 0.173643 35 H 0.151508 36 H 0.132888 37 H 0.137914 38 H 0.359873 39 H 0.161785 40 H 0.179935 41 H 0.165652 42 H 0.200150 43 H 0.202366 44 H 0.175089 45 H 0.156075 46 H 0.164349 47 H 0.172386 48 H 0.171443 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.295381 2 F -0.304183 3 F -0.304946 4 O -0.240516 5 N -0.297445 6 N -0.467557 7 N -0.328805 8 N -0.521593 9 N -0.519178 10 C 0.233316 11 C 0.019873 12 C 0.272540 13 C 0.000227 14 C 0.074342 15 C 0.040890 16 C 0.315729 17 C 0.011178 18 C 0.236817 19 C -0.040977 20 C -0.012395 21 C 0.472043 22 C -0.178687 23 C 0.348981 24 C 0.064371 25 C 0.388525 26 C 0.001466 27 C 0.016676 28 C 0.059850 29 C 0.064549 30 C 0.039501 31 C 0.260026 APT charges: 1 1 S -0.206632 2 F -0.666506 3 F -0.710859 4 O -0.888867 5 N -0.388348 6 N -0.713017 7 N -0.430214 8 N -0.649318 9 N -0.590106 10 C 0.679936 11 C 0.069569 12 C 0.323760 13 C -0.257401 14 C 0.007620 15 C 0.522395 16 C 0.725845 17 C 0.051514 18 C 0.110557 19 C -0.269246 20 C -0.215087 21 C 0.423077 22 C -0.049259 23 C 0.837915 24 C 0.374704 25 C 0.340915 26 C -0.218825 27 C -0.242474 28 C 0.061972 29 C 0.089094 30 C -0.137603 31 C 0.479014 32 H 0.000905 33 H -0.004699 34 H 0.060420 35 H 0.038226 36 H -0.006811 37 H -0.012521 38 H 0.480645 39 H 0.113006 40 H 0.119633 41 H 0.083944 42 H 0.128918 43 H 0.138470 44 H 0.084174 45 H 0.064620 46 H 0.109484 47 H 0.070262 48 H 0.067200 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.206632 2 F -0.666506 3 F -0.710859 4 O -0.408222 5 N -0.388348 6 N -0.713017 7 N -0.430214 8 N -0.649318 9 N -0.590106 10 C 0.679936 11 C 0.070474 12 C 0.379481 13 C -0.257401 14 C 0.026514 15 C 0.522395 16 C 0.725845 17 C 0.164520 18 C 0.110557 19 C -0.149613 20 C -0.131144 21 C 0.551994 22 C 0.089212 23 C 0.837915 24 C 0.374704 25 C 0.425089 26 C -0.154205 27 C -0.132990 28 C 0.132234 29 C 0.156294 30 C -0.137603 31 C 0.479014 Electronic spatial extent (au): = 17390.6886 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7739 Y= -3.1222 Z= 5.2359 Tot= 7.7429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.5247 YY= -190.4316 ZZ= -165.8067 XY= -2.0089 XZ= 27.0124 YZ= -6.8213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6037 YY= 12.4894 ZZ= 37.1143 XY= -2.0089 XZ= 27.0124 YZ= -6.8213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -585.7521 YYY= 17.1789 ZZZ= -37.3301 XYY= 12.7151 XXY= -131.8584 XXZ= 227.9602 XZZ= -29.7382 YZZ= 14.0545 YYZ= -36.8871 XYZ= 22.7040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25908.6111 YYYY= -2681.6341 ZZZZ= -1982.6603 XXXY= -333.0405 XXXZ= 1758.4967 YYYX= 486.9254 YYYZ= 21.5254 ZZZX= 93.2896 ZZZY= 110.8621 XXYY= -3853.6581 XXZZ= -3459.2529 YYZZ= -789.1814 XXYZ= 17.4894 YYXZ= 71.4654 ZZXY= 19.6952 N-N= 3.107755435986D+03 E-N=-1.041562724910D+04 KE= 1.782435599822D+03 Exact polarizability: 476.780 32.805 220.121 -34.379 -56.544 365.298 Approx polarizability: 432.384 28.989 220.319 -34.589 -57.342 384.018 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2149 -2.9495 -0.0023 -0.0019 -0.0019 0.5722 Low frequencies --- 11.6354 22.3294 22.8673 Diagonal vibrational polarizability: 66.5564450 192.7405384 74.8028505 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.3829 22.2996 22.8365 Red. masses -- 8.9333 7.3605 4.0553 Frc consts -- 0.0007 0.0022 0.0012 IR Inten -- 0.5153 0.4659 0.0998 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.15 -0.03 -0.03 0.03 -0.10 -0.01 -0.03 0.01 2 9 0.05 0.07 0.04 0.10 -0.05 0.01 -0.01 -0.03 -0.01 3 9 -0.07 0.08 0.17 -0.08 -0.03 0.20 0.00 0.07 -0.02 4 8 -0.02 -0.12 -0.10 -0.08 0.04 -0.11 0.02 -0.02 0.01 5 7 0.12 -0.00 -0.11 -0.02 0.01 -0.04 0.03 -0.02 0.02 6 7 -0.03 -0.05 -0.01 0.03 0.05 -0.08 -0.01 -0.04 0.01 7 7 0.11 -0.05 -0.14 -0.09 0.01 -0.05 0.05 -0.01 0.03 8 7 0.18 0.06 -0.11 -0.05 -0.03 0.04 0.05 0.00 0.01 9 7 -0.06 0.24 0.11 0.15 -0.11 0.17 -0.05 0.06 -0.03 10 6 0.01 -0.06 -0.05 -0.02 0.03 -0.08 0.01 -0.02 0.01 11 6 -0.02 -0.07 -0.03 0.02 0.03 -0.13 -0.01 -0.03 0.00 12 6 0.08 -0.03 -0.09 0.02 0.02 -0.08 0.01 -0.03 0.02 13 6 -0.01 -0.02 0.00 -0.03 0.00 -0.01 0.01 -0.01 -0.00 14 6 -0.04 -0.09 -0.01 0.05 0.08 -0.16 -0.01 -0.03 -0.00 15 6 -0.02 -0.09 -0.03 0.01 0.04 -0.11 -0.01 -0.04 0.00 16 6 0.01 0.04 0.05 0.03 -0.03 0.03 -0.00 -0.01 -0.01 17 6 -0.05 -0.05 0.01 -0.11 0.03 0.02 0.01 0.02 -0.00 18 6 -0.03 -0.07 -0.01 0.01 0.04 -0.05 -0.01 -0.02 0.01 19 6 -0.01 0.08 0.11 0.01 -0.05 0.11 -0.00 0.02 -0.02 20 6 -0.07 -0.02 0.07 -0.13 0.02 0.09 0.01 0.04 -0.01 21 6 0.16 0.06 -0.09 -0.00 -0.02 0.01 0.03 -0.01 0.01 22 6 -0.03 -0.13 -0.02 -0.03 0.04 -0.05 -0.01 -0.01 0.01 23 6 -0.05 0.05 0.11 -0.07 -0.02 0.13 0.00 0.04 -0.02 24 6 -0.04 -0.01 0.02 0.03 0.02 -0.00 -0.01 -0.00 0.00 25 6 0.15 -0.01 -0.14 -0.11 -0.01 -0.00 0.06 0.00 0.02 26 6 -0.03 -0.04 0.01 -0.01 0.08 0.07 -0.04 0.23 0.07 27 6 -0.05 0.09 0.05 0.10 -0.07 -0.03 0.00 -0.22 -0.07 28 6 -0.04 0.02 0.03 0.02 0.05 0.11 -0.04 0.24 0.06 29 6 -0.05 0.15 0.07 0.13 -0.10 0.01 -0.00 -0.21 -0.08 30 6 -0.05 0.12 0.06 0.09 -0.04 0.08 -0.03 0.02 -0.01 31 6 -0.06 0.19 0.09 0.12 -0.08 0.13 -0.04 0.04 -0.02 32 1 -0.03 -0.04 -0.02 0.03 -0.01 -0.15 -0.01 -0.03 -0.00 33 1 0.10 -0.06 -0.13 0.01 0.04 -0.13 0.01 -0.05 0.03 34 1 0.09 0.02 -0.07 0.07 0.01 -0.07 -0.00 -0.04 0.01 35 1 -0.01 -0.13 -0.01 0.07 0.10 -0.13 -0.01 -0.03 0.00 36 1 -0.04 -0.06 -0.03 0.06 0.09 -0.19 -0.01 -0.02 -0.00 37 1 -0.09 -0.10 0.01 0.04 0.06 -0.19 -0.02 -0.03 -0.01 38 1 0.02 -0.11 -0.12 -0.09 0.04 -0.10 0.03 -0.02 0.02 39 1 -0.07 -0.10 -0.02 -0.16 0.06 -0.02 0.02 0.02 0.01 40 1 0.01 0.13 0.14 0.06 -0.07 0.14 -0.01 0.02 -0.02 41 1 -0.11 -0.04 0.08 -0.19 0.04 0.11 0.02 0.06 -0.01 42 1 0.16 0.11 -0.06 0.05 -0.03 0.03 0.01 -0.01 0.00 43 1 -0.03 -0.15 -0.01 -0.05 0.03 -0.04 -0.01 -0.01 0.01 44 1 0.16 -0.03 -0.16 -0.16 -0.01 0.01 0.08 0.01 0.03 45 1 -0.03 -0.12 -0.02 -0.06 0.16 0.09 -0.05 0.41 0.13 46 1 -0.05 0.11 0.05 0.13 -0.11 -0.09 0.02 -0.39 -0.12 47 1 -0.04 -0.01 0.02 -0.01 0.09 0.17 -0.06 0.42 0.11 48 1 -0.06 0.22 0.10 0.19 -0.17 -0.01 0.01 -0.37 -0.13 4 5 6 A A A Frequencies -- 33.6005 37.5105 50.3481 Red. masses -- 8.2755 7.3409 8.1210 Frc consts -- 0.0055 0.0061 0.0121 IR Inten -- 0.9275 1.0038 0.7805 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 -0.04 0.04 -0.03 0.00 -0.07 0.25 0.02 2 9 -0.05 0.28 0.03 -0.01 0.23 0.02 -0.01 -0.05 -0.04 3 9 0.05 -0.27 -0.06 0.00 0.20 0.01 -0.04 0.13 -0.01 4 8 -0.02 0.04 -0.04 0.04 -0.03 -0.02 0.01 -0.11 -0.04 5 7 0.03 0.04 0.03 -0.03 -0.05 0.00 0.04 -0.10 0.01 6 7 -0.02 0.02 -0.02 0.03 -0.02 0.01 0.01 -0.13 -0.04 7 7 -0.06 0.03 0.00 -0.19 -0.09 -0.06 -0.04 -0.12 -0.02 8 7 0.12 0.14 0.23 -0.18 -0.21 0.04 0.17 0.04 0.22 9 7 0.00 0.00 0.03 0.01 0.05 0.01 0.00 0.00 0.03 10 6 -0.01 0.05 -0.03 0.04 -0.01 -0.01 0.00 -0.11 -0.04 11 6 -0.03 0.04 -0.03 0.02 -0.01 0.01 0.01 -0.11 -0.04 12 6 0.04 0.04 -0.03 0.06 0.01 -0.03 0.03 -0.12 -0.04 13 6 -0.01 0.04 -0.02 0.04 0.00 -0.02 0.00 -0.08 -0.04 14 6 -0.04 0.03 -0.03 0.01 -0.04 0.04 0.03 -0.10 -0.04 15 6 -0.02 0.01 -0.03 0.03 -0.02 0.01 -0.01 -0.06 -0.03 16 6 -0.02 0.12 0.00 0.01 0.14 0.01 -0.01 -0.03 -0.03 17 6 0.02 -0.15 -0.05 0.06 -0.09 -0.03 0.01 -0.08 -0.04 18 6 -0.02 -0.02 -0.02 0.03 -0.03 -0.00 -0.03 0.05 -0.01 19 6 -0.01 0.03 -0.01 -0.00 0.21 0.01 -0.02 0.04 -0.03 20 6 0.04 -0.25 -0.06 0.05 -0.03 -0.03 -0.01 -0.02 -0.03 21 6 0.14 0.11 0.16 -0.03 -0.12 0.06 0.16 -0.00 0.16 22 6 -0.02 -0.07 -0.03 0.04 -0.05 -0.00 -0.07 0.28 0.02 23 6 0.03 -0.16 -0.04 0.02 0.13 -0.00 -0.02 0.05 -0.02 24 6 -0.02 -0.01 -0.01 0.03 -0.03 -0.00 -0.02 0.02 -0.01 25 6 -0.01 0.09 0.12 -0.27 -0.19 -0.03 0.04 -0.03 0.11 26 6 -0.03 0.03 0.01 0.03 -0.00 0.00 -0.02 -0.03 -0.02 27 6 -0.00 -0.05 -0.02 0.03 -0.04 -0.01 -0.02 0.06 -0.00 28 6 -0.02 0.03 0.02 0.02 0.01 0.00 -0.02 -0.04 -0.01 29 6 0.00 -0.05 -0.01 0.02 -0.02 -0.00 -0.01 0.05 0.01 30 6 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 0.01 0.01 31 6 -0.00 -0.00 0.02 0.02 0.03 0.00 -0.00 0.00 0.02 32 1 -0.04 0.05 -0.03 0.01 0.02 0.03 0.00 -0.11 -0.05 33 1 0.05 0.03 -0.09 0.05 0.07 -0.11 0.03 -0.12 -0.06 34 1 0.10 0.04 -0.01 0.15 0.01 -0.00 0.05 -0.12 -0.03 35 1 -0.04 0.03 -0.04 0.01 -0.07 0.03 0.04 -0.10 -0.03 36 1 -0.04 0.03 -0.02 0.01 -0.04 0.05 0.03 -0.10 -0.06 37 1 -0.04 0.03 -0.03 0.00 -0.04 0.06 0.02 -0.10 -0.04 38 1 -0.06 0.03 -0.06 -0.01 -0.06 -0.08 -0.01 -0.12 -0.05 39 1 0.03 -0.23 -0.07 0.08 -0.19 -0.05 0.01 -0.12 -0.05 40 1 -0.02 0.10 0.01 -0.03 0.33 0.03 -0.03 0.08 -0.02 41 1 0.06 -0.40 -0.09 0.07 -0.10 -0.04 -0.00 -0.01 -0.03 42 1 0.22 0.14 0.21 0.08 -0.10 0.11 0.24 0.03 0.21 43 1 -0.02 -0.12 -0.03 0.04 -0.06 -0.00 -0.11 0.46 0.04 44 1 -0.05 0.10 0.14 -0.41 -0.25 -0.07 0.01 -0.02 0.13 45 1 -0.04 0.06 0.02 0.03 0.00 0.00 -0.03 -0.08 -0.04 46 1 0.01 -0.08 -0.04 0.03 -0.06 -0.01 -0.02 0.10 0.00 47 1 -0.03 0.06 0.04 0.02 0.03 0.01 -0.02 -0.08 -0.02 48 1 0.02 -0.08 -0.02 0.02 -0.03 -0.01 -0.00 0.09 0.02 7 8 9 A A A Frequencies -- 54.8301 67.3033 72.0354 Red. masses -- 9.5196 6.0479 7.5520 Frc consts -- 0.0169 0.0161 0.0231 IR Inten -- 1.0501 0.9913 0.3679 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.17 -0.00 -0.02 0.04 -0.04 0.13 -0.07 -0.03 2 9 -0.03 0.02 0.03 -0.05 0.16 0.05 -0.16 -0.05 0.02 3 9 0.00 -0.06 -0.01 -0.02 0.00 0.02 -0.09 0.13 -0.06 4 8 -0.01 0.03 0.05 -0.02 -0.01 0.00 -0.08 -0.06 0.06 5 7 -0.03 0.04 0.02 0.05 -0.04 0.06 -0.09 -0.03 -0.01 6 7 0.02 -0.16 -0.08 -0.01 -0.02 -0.05 -0.00 0.10 -0.04 7 7 0.02 0.05 0.03 0.23 0.12 0.20 -0.04 -0.05 -0.02 8 7 -0.05 0.01 -0.06 -0.06 -0.16 -0.10 0.06 0.14 0.02 9 7 0.03 0.40 0.22 0.05 -0.07 0.04 0.19 -0.07 0.14 10 6 -0.02 0.03 0.04 -0.01 -0.03 0.00 -0.07 -0.06 0.05 11 6 -0.03 0.03 0.04 -0.01 -0.04 -0.04 -0.01 -0.01 0.09 12 6 -0.04 0.04 0.04 0.02 -0.06 0.03 -0.13 -0.04 0.04 13 6 -0.02 0.03 0.04 -0.01 -0.02 0.01 -0.07 -0.10 0.03 14 6 -0.11 0.00 0.05 -0.01 -0.02 -0.06 -0.06 -0.09 0.15 15 6 0.00 0.00 -0.02 -0.01 -0.03 -0.04 0.03 0.04 0.00 16 6 -0.02 0.01 0.03 -0.03 0.07 0.03 -0.11 -0.04 0.01 17 6 -0.01 0.03 0.03 0.01 -0.11 -0.00 -0.03 -0.12 0.01 18 6 0.04 -0.15 -0.10 -0.02 0.04 -0.04 0.04 0.06 -0.08 19 6 -0.02 -0.02 0.01 -0.03 0.09 0.03 -0.12 0.03 -0.03 20 6 -0.01 0.00 0.02 0.00 -0.11 -0.00 -0.03 -0.06 -0.02 21 6 -0.07 0.02 -0.04 -0.13 -0.21 -0.13 -0.03 0.09 0.01 22 6 0.04 0.01 -0.07 -0.03 0.09 -0.03 0.11 -0.04 -0.09 23 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 -0.08 0.03 -0.04 24 6 0.05 -0.23 -0.12 -0.02 0.05 -0.03 0.04 0.07 -0.08 25 6 0.00 0.03 -0.01 0.16 0.04 0.10 0.05 0.05 -0.00 26 6 0.04 -0.22 -0.09 -0.03 0.04 -0.01 0.02 0.07 -0.05 27 6 0.08 -0.23 -0.11 0.00 0.06 -0.02 0.09 0.07 -0.08 28 6 0.03 -0.13 -0.03 -0.02 0.02 0.00 0.04 0.05 -0.01 29 6 0.08 -0.14 -0.06 0.01 0.04 -0.01 0.11 0.05 -0.05 30 6 0.05 -0.06 -0.01 0.00 0.02 0.00 0.09 0.04 -0.01 31 6 0.04 0.17 0.10 0.02 -0.02 0.02 0.14 -0.01 0.05 32 1 -0.01 0.05 0.07 -0.00 -0.06 -0.04 0.05 0.01 0.16 33 1 -0.04 0.04 0.06 0.03 -0.07 0.02 -0.13 -0.06 0.10 34 1 -0.06 0.04 0.04 0.03 -0.07 0.02 -0.19 -0.03 0.03 35 1 -0.16 -0.01 -0.00 -0.02 0.01 -0.06 -0.15 -0.11 0.07 36 1 -0.14 -0.01 0.13 -0.02 -0.02 -0.05 -0.09 -0.18 0.25 37 1 -0.08 0.01 0.05 0.00 -0.02 -0.09 0.02 -0.05 0.19 38 1 0.00 0.03 0.05 0.03 0.01 0.06 -0.09 -0.06 0.04 39 1 -0.01 0.05 0.04 0.02 -0.18 -0.01 0.00 -0.17 0.02 40 1 -0.02 -0.04 0.00 -0.05 0.17 0.05 -0.15 0.09 -0.04 41 1 0.00 0.00 0.02 0.02 -0.18 -0.02 0.01 -0.07 -0.04 42 1 -0.11 0.01 -0.06 -0.29 -0.37 -0.27 -0.05 0.14 0.03 43 1 0.05 0.07 -0.08 -0.04 0.14 -0.03 0.15 -0.09 -0.12 44 1 0.03 0.04 -0.02 0.28 0.14 0.18 0.11 0.05 -0.01 45 1 0.02 -0.25 -0.10 -0.04 0.03 -0.01 -0.01 0.08 -0.04 46 1 0.09 -0.26 -0.14 0.01 0.07 -0.03 0.11 0.07 -0.11 47 1 0.02 -0.08 0.00 -0.03 0.01 0.01 0.02 0.05 0.02 48 1 0.09 -0.10 -0.05 0.03 0.04 -0.01 0.15 0.04 -0.05 10 11 12 A A A Frequencies -- 92.9325 118.8792 137.0220 Red. masses -- 5.8251 4.2162 7.5780 Frc consts -- 0.0296 0.0351 0.0838 IR Inten -- 3.7357 3.1901 6.7118 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.03 0.02 -0.01 0.03 0.02 -0.06 0.06 2 9 -0.02 -0.02 -0.03 0.09 -0.02 -0.07 0.09 -0.04 -0.01 3 9 -0.08 0.12 0.04 -0.01 -0.01 0.04 0.04 0.07 0.04 4 8 -0.06 0.03 -0.06 0.02 -0.08 -0.11 0.04 0.03 0.02 5 7 -0.09 -0.02 -0.05 -0.01 0.02 -0.06 -0.01 -0.00 -0.01 6 7 0.06 0.06 0.07 -0.02 0.04 0.02 -0.08 0.13 0.07 7 7 -0.01 0.08 0.02 -0.01 0.15 0.03 -0.01 0.00 -0.00 8 7 -0.00 0.09 0.03 -0.04 -0.02 0.10 0.00 0.02 -0.00 9 7 -0.10 0.13 -0.15 0.01 -0.00 0.03 0.09 0.04 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.00 0.01 11 6 0.07 0.03 -0.04 -0.02 0.02 0.06 0.02 0.00 0.01 12 6 -0.08 -0.01 -0.06 0.04 0.05 -0.13 -0.00 0.01 0.01 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.07 0.05 -0.03 -0.01 14 6 0.22 0.07 -0.07 -0.10 -0.16 0.21 0.18 0.08 -0.05 15 6 0.04 0.07 0.03 -0.01 0.04 0.03 -0.04 0.03 0.08 16 6 -0.02 -0.04 -0.03 0.05 -0.02 -0.06 0.06 -0.02 -0.00 17 6 -0.02 -0.17 -0.06 -0.02 0.03 -0.06 0.06 -0.08 -0.02 18 6 0.06 -0.02 0.09 -0.01 0.01 0.00 -0.07 0.12 0.02 19 6 -0.04 0.04 0.00 0.04 -0.03 -0.02 0.06 0.00 0.01 20 6 -0.04 -0.13 -0.03 -0.03 0.04 -0.02 0.06 -0.08 -0.01 21 6 -0.08 -0.00 -0.05 -0.03 -0.09 -0.02 -0.01 0.01 -0.00 22 6 0.03 -0.06 0.07 0.02 -0.02 0.00 -0.01 0.05 0.02 23 6 -0.05 0.01 0.00 0.00 -0.00 -0.00 0.06 -0.00 0.01 24 6 0.07 -0.06 0.08 -0.01 0.00 -0.00 -0.10 0.06 -0.07 25 6 0.04 0.14 0.08 -0.03 0.13 0.13 0.00 0.01 -0.00 26 6 0.09 -0.06 0.05 -0.01 0.00 -0.01 -0.09 0.00 -0.11 27 6 0.03 -0.08 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.10 28 6 0.07 -0.06 0.01 -0.01 -0.00 -0.01 -0.10 -0.08 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.14 -0.09 -0.16 30 6 0.03 -0.05 0.01 -0.01 -0.00 -0.01 -0.13 -0.10 -0.17 31 6 -0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 0.00 32 1 0.05 -0.04 -0.09 -0.03 0.15 0.13 -0.03 -0.06 -0.07 33 1 -0.09 0.01 -0.03 0.04 0.08 -0.20 -0.01 0.02 0.02 34 1 -0.09 -0.02 -0.06 0.12 0.05 -0.10 -0.01 0.01 0.01 35 1 0.27 0.13 0.01 -0.12 -0.30 0.11 0.29 0.14 0.08 36 1 0.26 0.04 -0.16 -0.12 -0.21 0.28 0.24 0.11 -0.20 37 1 0.24 0.08 -0.07 -0.10 -0.12 0.34 0.14 0.06 -0.06 38 1 -0.09 0.02 -0.04 0.06 -0.08 -0.15 0.02 0.02 0.02 39 1 -0.02 -0.24 -0.08 -0.05 0.05 -0.08 0.07 -0.11 -0.03 40 1 -0.05 0.12 0.03 0.07 -0.06 -0.00 0.05 0.04 0.02 41 1 -0.04 -0.17 -0.03 -0.07 0.07 -0.01 0.05 -0.11 -0.01 42 1 -0.14 -0.06 -0.10 -0.03 -0.22 -0.08 -0.01 0.01 -0.00 43 1 0.02 -0.12 0.08 0.03 -0.05 -0.01 0.02 0.01 0.00 44 1 0.11 0.22 0.14 -0.03 0.23 0.23 0.01 0.01 -0.00 45 1 0.11 -0.06 0.05 -0.01 0.00 -0.00 -0.08 0.03 -0.10 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 0.00 -0.06 47 1 0.09 -0.05 -0.01 -0.01 -0.00 -0.01 -0.08 -0.09 -0.20 48 1 -0.02 -0.08 0.04 -0.01 -0.01 -0.01 -0.15 -0.12 -0.17 13 14 15 A A A Frequencies -- 145.1032 161.7772 190.1724 Red. masses -- 8.1736 6.1550 6.8526 Frc consts -- 0.1014 0.0949 0.1460 IR Inten -- 4.6612 4.4961 0.2902 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.05 0.06 0.10 -0.02 0.05 -0.00 2 9 -0.14 0.07 0.01 -0.09 0.07 -0.00 -0.06 -0.19 0.00 3 9 -0.06 -0.13 -0.09 -0.05 -0.09 -0.04 -0.04 0.14 -0.05 4 8 -0.09 -0.07 -0.08 -0.05 -0.05 -0.06 -0.11 0.07 -0.07 5 7 0.14 -0.02 0.04 0.02 -0.01 -0.03 0.24 0.15 0.07 6 7 -0.02 0.24 0.06 0.04 -0.14 0.06 -0.01 0.06 0.00 7 7 0.09 -0.05 0.01 0.01 0.02 -0.01 0.10 0.11 0.01 8 7 0.05 -0.14 0.01 0.01 -0.03 0.02 -0.02 -0.15 -0.01 9 7 -0.03 0.21 -0.01 0.12 -0.17 0.12 0.00 -0.05 0.01 10 6 -0.04 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 -0.00 11 6 0.01 0.00 0.01 0.03 -0.00 0.01 -0.01 0.11 0.02 12 6 0.10 -0.05 -0.03 0.02 -0.01 -0.05 0.15 0.08 -0.02 13 6 -0.08 0.04 0.02 -0.05 0.01 -0.01 -0.04 0.02 0.05 14 6 0.10 -0.02 0.04 0.19 0.05 -0.03 -0.05 0.07 0.05 15 6 -0.00 0.09 0.04 0.02 -0.01 0.08 -0.02 0.10 0.01 16 6 -0.10 0.04 -0.01 -0.07 0.03 -0.01 -0.04 -0.07 0.02 17 6 -0.10 0.15 0.03 -0.08 0.10 0.01 0.01 -0.14 0.01 18 6 -0.01 0.20 0.06 0.06 -0.17 0.02 0.01 -0.05 -0.00 19 6 -0.10 -0.01 -0.04 -0.06 0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.10 0.16 0.01 -0.09 0.12 0.01 0.04 -0.20 -0.03 21 6 0.12 -0.08 0.04 0.02 -0.04 -0.01 0.18 -0.01 0.05 22 6 0.00 0.09 0.04 0.08 -0.12 0.03 0.01 -0.09 -0.01 23 6 -0.09 0.01 -0.04 -0.07 0.01 -0.02 -0.02 -0.05 -0.03 24 6 0.01 0.10 0.04 0.03 -0.10 -0.02 0.00 -0.05 -0.00 25 6 0.03 -0.12 -0.01 -0.01 0.01 0.02 -0.06 -0.08 -0.04 26 6 0.03 -0.01 0.01 0.05 -0.00 -0.04 0.00 -0.02 -0.00 27 6 0.04 0.00 0.01 -0.04 -0.03 -0.00 -0.02 -0.03 0.00 28 6 0.05 -0.15 -0.03 0.00 0.13 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.14 -0.03 -0.08 0.11 -0.02 -0.03 0.03 0.01 30 6 0.07 -0.17 -0.03 -0.06 0.16 -0.06 -0.03 0.05 0.01 31 6 0.04 -0.04 -0.02 -0.01 0.06 -0.03 -0.02 0.02 0.00 32 1 0.01 -0.00 0.01 -0.01 -0.05 -0.06 -0.01 0.13 0.04 33 1 0.12 -0.12 -0.09 0.03 -0.01 -0.09 0.19 -0.04 -0.09 34 1 0.13 -0.06 -0.02 0.05 0.00 -0.04 0.17 0.10 0.00 35 1 0.19 -0.06 0.10 0.39 0.05 0.14 -0.16 0.10 -0.04 36 1 0.13 0.01 -0.06 0.27 0.17 -0.25 -0.08 -0.02 0.15 37 1 0.03 -0.03 0.10 0.05 0.00 -0.01 0.06 0.12 0.04 38 1 -0.02 -0.05 -0.05 -0.02 -0.05 -0.06 -0.11 0.07 -0.05 39 1 -0.12 0.21 0.04 -0.10 0.14 0.01 0.04 -0.20 0.02 40 1 -0.09 -0.07 -0.05 -0.05 -0.04 -0.02 -0.07 -0.03 -0.04 41 1 -0.09 0.22 0.01 -0.09 0.17 0.02 0.08 -0.28 -0.06 42 1 0.16 -0.08 0.05 0.04 -0.07 -0.02 0.27 -0.02 0.09 43 1 0.01 0.03 0.04 0.10 -0.13 0.02 0.02 -0.16 -0.02 44 1 -0.03 -0.15 -0.03 -0.02 0.03 0.04 -0.21 -0.15 -0.09 45 1 0.01 0.03 0.02 0.11 -0.03 -0.05 0.02 -0.03 -0.00 46 1 0.04 0.05 0.01 -0.06 -0.09 0.03 -0.02 -0.05 0.01 47 1 0.05 -0.19 -0.03 0.03 0.19 -0.10 -0.01 0.06 -0.00 48 1 0.08 -0.17 -0.04 -0.15 0.14 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 204.5880 212.1462 227.0712 Red. masses -- 4.4856 3.5134 1.4616 Frc consts -- 0.1106 0.0932 0.0444 IR Inten -- 4.7151 3.1992 0.4842 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.01 0.06 0.02 0.03 0.02 0.01 -0.00 2 9 -0.10 -0.05 0.13 0.05 -0.00 -0.04 -0.01 0.03 0.03 3 9 0.08 0.04 -0.10 -0.01 0.00 0.03 0.02 0.01 -0.02 4 8 -0.04 -0.10 -0.04 0.02 -0.01 0.02 -0.01 -0.01 -0.01 5 7 -0.00 0.05 -0.12 0.01 0.00 0.04 -0.01 -0.02 -0.03 6 7 -0.01 -0.07 -0.02 -0.10 0.04 -0.02 -0.02 0.03 -0.01 7 7 -0.05 0.14 -0.07 0.02 -0.02 0.02 -0.01 0.00 -0.02 8 7 -0.04 0.02 0.05 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.03 -0.03 -0.09 -0.03 -0.11 -0.04 -0.02 -0.01 10 6 0.02 -0.03 0.04 -0.01 0.01 0.00 0.00 -0.02 -0.00 11 6 0.01 -0.05 -0.00 -0.03 0.01 0.04 0.02 -0.01 0.00 12 6 0.05 0.08 -0.08 -0.01 -0.01 0.02 0.01 -0.00 -0.02 13 6 0.01 -0.04 0.13 0.00 0.01 -0.03 0.01 -0.02 0.02 14 6 0.02 0.03 -0.07 0.13 0.02 0.05 0.07 0.01 -0.01 15 6 0.01 -0.09 -0.01 -0.05 0.04 0.05 -0.00 0.03 0.01 16 6 -0.03 -0.04 0.11 0.02 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.01 0.12 -0.00 -0.00 -0.03 0.01 0.01 0.02 18 6 -0.02 0.02 -0.03 -0.05 -0.00 -0.10 -0.01 -0.00 -0.03 19 6 -0.01 -0.03 0.02 0.01 0.01 -0.00 0.01 -0.03 0.00 20 6 0.09 0.03 0.05 -0.01 -0.02 -0.02 0.02 0.04 0.02 21 6 0.01 -0.02 -0.06 0.00 0.01 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.07 -0.02 0.05 -0.03 -0.09 0.02 -0.02 -0.03 23 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.06 -0.03 -0.11 -0.02 -0.02 -0.03 25 6 -0.07 0.12 0.04 0.01 -0.03 -0.01 0.00 0.01 0.01 26 6 -0.04 0.01 -0.00 -0.12 -0.05 -0.02 -0.04 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 -0.01 -0.10 -0.01 -0.01 -0.03 28 6 -0.02 -0.02 0.03 -0.08 -0.01 0.11 -0.04 -0.00 0.03 29 6 0.03 -0.01 0.00 0.07 0.02 0.03 -0.00 0.00 0.01 30 6 0.01 -0.03 0.03 0.01 0.03 0.13 -0.02 0.01 0.04 31 6 0.01 -0.02 0.02 -0.00 0.01 0.11 -0.03 0.00 0.04 32 1 -0.01 -0.08 -0.03 -0.06 -0.00 -0.00 0.02 -0.03 -0.01 33 1 0.05 0.11 -0.13 -0.00 -0.02 0.02 0.01 0.01 -0.04 34 1 0.09 0.15 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.01 35 1 0.31 -0.07 0.12 0.47 -0.11 0.27 -0.35 0.29 -0.21 36 1 0.08 0.34 -0.33 0.24 0.24 -0.28 0.00 -0.43 0.30 37 1 -0.31 -0.10 -0.07 -0.19 -0.08 0.16 0.59 0.19 -0.12 38 1 -0.02 -0.11 -0.09 0.02 -0.01 0.01 -0.01 -0.01 -0.00 39 1 0.10 -0.01 0.16 -0.01 -0.01 -0.04 0.02 0.03 0.04 40 1 -0.06 -0.04 -0.02 0.02 0.01 0.01 0.00 -0.04 -0.01 41 1 0.13 0.05 0.04 -0.02 -0.04 -0.02 0.01 0.08 0.02 42 1 0.05 -0.11 -0.08 -0.00 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.14 -0.02 0.11 -0.05 -0.14 0.03 -0.04 -0.04 44 1 -0.11 0.18 0.10 0.02 -0.05 -0.03 0.00 0.03 0.03 45 1 -0.07 0.00 -0.00 -0.21 -0.08 -0.04 -0.06 -0.03 -0.01 46 1 0.02 0.04 -0.05 0.06 -0.00 -0.17 -0.00 -0.02 -0.04 47 1 -0.03 -0.04 0.05 -0.13 -0.02 0.19 -0.04 -0.00 0.04 48 1 0.06 -0.01 0.00 0.17 0.04 0.04 0.02 0.01 0.01 19 20 21 A A A Frequencies -- 241.7485 243.3726 280.4789 Red. masses -- 4.5758 7.3886 8.6960 Frc consts -- 0.1576 0.2578 0.4031 IR Inten -- 1.2872 0.6019 0.6505 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.06 0.11 -0.06 0.04 -0.07 0.17 0.05 -0.10 2 9 0.04 -0.10 -0.09 0.04 -0.26 0.02 -0.08 -0.01 -0.01 3 9 -0.06 -0.09 0.02 0.10 -0.19 -0.07 -0.06 -0.03 0.03 4 8 0.03 -0.02 0.03 -0.03 -0.03 -0.04 0.02 0.12 0.00 5 7 0.04 0.06 -0.01 -0.04 -0.04 -0.02 0.02 0.05 0.02 6 7 -0.02 -0.14 0.04 0.01 0.11 -0.03 0.17 -0.16 -0.12 7 7 0.00 0.08 -0.01 -0.01 -0.03 -0.00 0.01 0.04 0.01 8 7 -0.03 -0.02 0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 9 7 0.00 0.04 -0.03 -0.01 -0.03 0.02 -0.21 0.05 0.14 10 6 -0.01 -0.00 0.02 0.00 -0.02 -0.02 0.04 0.03 -0.02 11 6 -0.03 -0.05 0.03 0.02 0.01 -0.02 0.11 0.03 -0.03 12 6 0.01 0.03 -0.01 -0.02 -0.03 -0.01 -0.00 0.01 0.02 13 6 -0.02 0.04 -0.05 -0.00 0.03 0.06 0.02 -0.01 -0.01 14 6 -0.07 0.10 -0.10 0.08 -0.08 0.06 0.08 -0.10 0.07 15 6 -0.01 -0.14 0.08 0.00 0.10 -0.05 0.15 -0.03 -0.09 16 6 -0.03 0.07 -0.05 -0.02 0.15 0.08 -0.01 0.00 -0.02 17 6 -0.05 -0.01 -0.05 0.04 0.01 0.05 -0.03 -0.00 -0.00 18 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.10 -0.07 -0.06 19 6 -0.06 0.17 0.01 -0.07 0.44 0.11 -0.02 0.02 -0.02 20 6 -0.05 -0.05 -0.03 0.06 -0.00 0.02 -0.04 0.01 -0.00 21 6 0.03 0.01 -0.00 -0.03 -0.02 -0.01 0.01 0.04 0.01 22 6 0.05 0.11 0.03 -0.02 -0.08 -0.02 0.14 -0.02 -0.06 23 6 -0.07 0.04 -0.01 0.02 0.16 0.04 -0.05 0.00 -0.01 24 6 -0.02 0.04 -0.02 0.01 -0.03 0.01 0.01 0.09 0.05 25 6 -0.04 0.03 -0.00 0.02 0.00 0.01 -0.02 0.00 -0.02 26 6 -0.03 0.03 -0.01 0.01 -0.03 0.01 -0.06 0.12 0.13 27 6 0.02 0.04 -0.02 -0.01 -0.03 0.01 -0.11 0.13 0.07 28 6 -0.00 -0.02 0.02 -0.01 0.01 -0.00 -0.07 -0.04 0.07 29 6 0.05 -0.00 -0.00 -0.03 0.00 0.00 -0.12 -0.03 0.02 30 6 0.04 -0.04 0.01 -0.03 0.03 0.00 -0.15 -0.21 0.02 31 6 0.04 -0.03 0.01 -0.03 0.02 0.00 -0.18 -0.20 0.04 32 1 -0.06 -0.08 -0.03 0.05 0.02 0.01 0.14 0.08 0.03 33 1 0.03 -0.01 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.07 34 1 0.00 0.06 0.00 -0.04 -0.05 -0.03 -0.05 -0.01 -0.01 35 1 -0.37 0.37 -0.21 0.11 -0.15 0.05 0.15 -0.25 0.05 36 1 -0.14 -0.08 0.13 0.10 -0.14 0.04 0.08 -0.08 0.04 37 1 0.24 0.16 -0.33 0.08 -0.04 0.18 -0.01 -0.09 0.21 38 1 0.03 -0.03 -0.00 -0.02 -0.02 -0.04 -0.05 0.11 0.03 39 1 -0.06 -0.05 -0.08 0.08 -0.09 0.05 -0.04 0.01 -0.02 40 1 -0.04 0.20 0.03 -0.11 0.51 0.10 -0.00 0.02 -0.00 41 1 -0.04 -0.16 -0.05 0.11 -0.23 -0.02 -0.03 0.02 -0.01 42 1 0.06 -0.01 -0.00 -0.04 -0.02 -0.02 0.02 0.05 0.02 43 1 0.06 0.23 0.01 -0.03 -0.16 -0.01 0.14 0.06 -0.06 44 1 -0.09 0.03 0.00 0.05 0.02 0.03 -0.05 -0.02 -0.04 45 1 -0.05 0.03 -0.01 0.02 -0.03 0.00 -0.11 0.20 0.15 46 1 0.03 0.07 -0.05 -0.02 -0.05 0.02 -0.17 0.18 0.17 47 1 -0.02 -0.04 0.04 0.00 0.03 -0.02 -0.03 -0.03 0.01 48 1 0.08 -0.01 -0.00 -0.05 0.01 0.00 -0.08 -0.03 0.02 22 23 24 A A A Frequencies -- 287.6162 293.9305 309.3830 Red. masses -- 6.1070 4.3655 7.8988 Frc consts -- 0.2977 0.2222 0.4455 IR Inten -- 0.3134 0.1136 4.8409 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.06 -0.03 -0.07 -0.09 -0.06 -0.03 0.06 -0.05 2 9 -0.03 0.00 -0.00 -0.06 -0.00 -0.01 -0.23 -0.05 0.01 3 9 -0.01 -0.01 0.01 -0.04 -0.02 0.04 -0.09 -0.04 0.17 4 8 -0.02 0.05 -0.04 0.08 0.05 0.09 0.38 -0.09 0.22 5 7 -0.02 -0.04 -0.02 0.06 0.12 0.04 0.04 -0.04 -0.16 6 7 0.07 0.13 0.01 0.01 -0.06 -0.03 -0.01 0.15 -0.01 7 7 -0.01 -0.03 -0.01 0.01 0.12 0.01 -0.02 0.04 -0.12 8 7 0.02 0.00 0.01 -0.06 0.00 -0.02 0.04 -0.06 0.08 9 7 -0.08 -0.16 0.03 0.04 -0.03 -0.03 -0.01 -0.01 0.01 10 6 0.02 0.01 -0.02 0.02 0.00 0.02 0.08 -0.01 0.05 11 6 0.06 0.02 -0.03 0.02 -0.05 -0.01 -0.00 -0.00 0.04 12 6 0.00 -0.02 -0.01 -0.01 0.04 0.04 0.00 -0.01 0.00 13 6 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.05 0.03 -0.01 14 6 -0.15 0.03 -0.05 0.22 -0.16 0.09 -0.06 0.10 -0.04 15 6 0.09 0.00 -0.03 0.01 -0.07 -0.03 -0.00 0.09 -0.02 16 6 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.04 0.15 0.04 -0.03 0.04 0.01 0.00 0.01 -0.01 19 6 -0.00 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.01 -0.06 20 6 -0.01 0.00 -0.00 -0.03 0.00 -0.01 -0.02 -0.03 -0.03 21 6 -0.01 -0.02 -0.01 0.03 0.08 0.02 0.08 -0.12 -0.06 22 6 0.05 0.26 0.05 -0.10 0.16 0.02 0.01 -0.11 -0.03 23 6 -0.01 0.00 -0.00 -0.03 -0.00 -0.01 -0.04 -0.02 -0.03 24 6 0.05 -0.09 0.01 0.00 -0.03 -0.01 0.01 -0.01 0.01 25 6 0.02 -0.00 0.01 -0.07 0.03 -0.03 -0.02 0.05 0.04 26 6 0.04 -0.19 0.00 0.02 -0.06 -0.03 0.01 -0.01 0.01 27 6 -0.03 -0.19 -0.01 0.02 -0.06 -0.02 -0.00 -0.01 0.01 28 6 -0.01 0.00 0.03 0.01 0.01 -0.02 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 30 6 -0.12 0.16 0.08 0.01 0.07 0.00 -0.01 0.00 0.00 31 6 -0.14 0.14 0.07 0.02 0.07 0.00 -0.02 0.00 0.00 32 1 0.08 0.05 0.01 0.02 -0.05 -0.01 0.03 -0.03 0.05 33 1 -0.01 0.01 0.01 0.01 -0.03 0.08 0.00 -0.04 0.13 34 1 -0.01 -0.04 -0.03 -0.07 0.07 0.03 -0.16 0.06 -0.02 35 1 -0.11 -0.08 -0.07 0.21 -0.16 0.09 -0.04 0.15 0.00 36 1 -0.20 0.24 -0.00 0.28 -0.42 0.04 -0.07 0.22 -0.05 37 1 -0.33 -0.06 -0.10 0.38 -0.04 0.27 -0.12 0.04 -0.16 38 1 -0.04 0.05 -0.00 0.04 0.03 0.07 0.39 -0.11 0.03 39 1 -0.01 -0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.04 0.02 -0.04 41 1 -0.00 0.01 -0.00 -0.02 0.02 -0.01 0.02 -0.04 -0.05 42 1 -0.02 -0.03 -0.02 0.07 0.09 0.04 0.14 -0.23 -0.09 43 1 0.04 0.33 0.05 -0.14 0.26 0.06 0.02 -0.24 -0.03 44 1 0.04 0.01 0.02 -0.14 -0.01 -0.06 -0.07 0.13 0.13 45 1 0.05 -0.32 -0.04 0.03 -0.11 -0.05 0.01 0.01 0.01 46 1 -0.05 -0.30 0.02 0.03 -0.09 -0.04 -0.01 -0.02 0.02 47 1 0.02 0.03 -0.03 0.01 -0.00 -0.01 0.01 0.01 -0.01 48 1 -0.08 -0.04 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 320.8802 342.6092 369.6374 Red. masses -- 7.2652 7.3302 5.4296 Frc consts -- 0.4407 0.5069 0.4371 IR Inten -- 1.4150 13.4981 5.0231 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.11 -0.00 0.02 -0.01 -0.01 -0.04 -0.02 2 9 -0.20 -0.06 0.08 0.24 0.08 -0.06 0.05 -0.04 -0.00 3 9 0.02 -0.02 0.11 -0.02 0.01 -0.19 -0.09 0.09 -0.16 4 8 -0.05 0.39 -0.08 -0.05 0.22 0.25 0.14 0.00 -0.02 5 7 -0.02 -0.11 -0.12 0.08 -0.04 -0.20 -0.10 -0.11 -0.03 6 7 -0.04 -0.09 0.06 -0.00 0.03 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.07 -0.09 -0.01 0.06 -0.16 -0.03 -0.13 -0.01 8 7 0.08 -0.03 0.04 0.06 -0.08 0.07 0.05 0.03 0.01 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.08 0.10 -0.12 -0.07 -0.05 0.11 0.07 0.10 -0.01 11 6 0.01 0.07 -0.08 -0.00 -0.04 0.02 -0.01 0.08 0.02 12 6 -0.01 -0.06 -0.04 -0.05 -0.05 0.05 0.13 0.08 -0.03 13 6 0.05 0.02 0.01 -0.05 -0.08 -0.00 -0.03 0.21 0.07 14 6 -0.02 -0.09 0.05 -0.01 -0.04 0.02 0.07 0.04 0.08 15 6 -0.04 -0.05 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.03 0.01 0.02 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.08 0.12 0.08 18 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.03 -0.03 -0.09 -0.01 0.09 -0.06 -0.05 0.05 20 6 0.04 -0.00 -0.02 -0.06 0.02 0.08 -0.03 -0.20 0.06 21 6 0.03 -0.11 -0.06 0.13 -0.14 -0.09 -0.07 -0.06 -0.03 22 6 -0.02 0.02 0.03 0.00 -0.02 -0.01 -0.03 0.07 0.01 23 6 0.05 0.01 -0.01 -0.07 0.00 0.05 -0.09 -0.12 0.03 24 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 -0.00 -0.00 -0.01 25 6 0.04 -0.01 0.02 -0.03 0.05 0.02 0.08 -0.01 0.02 26 6 -0.05 0.02 -0.05 0.01 -0.00 0.01 -0.00 0.00 -0.00 27 6 0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 32 1 -0.11 0.21 -0.11 0.04 -0.08 0.04 -0.03 0.12 0.02 33 1 -0.02 -0.05 0.12 -0.02 -0.17 0.07 0.08 0.28 -0.18 34 1 -0.15 -0.13 -0.12 -0.17 0.16 0.09 0.33 0.03 0.02 35 1 -0.01 -0.23 -0.03 0.07 -0.09 0.06 0.05 0.06 0.07 36 1 -0.03 -0.13 0.09 0.00 0.05 -0.04 0.09 -0.07 0.07 37 1 -0.04 -0.05 0.19 -0.11 -0.08 0.04 0.16 0.10 0.14 38 1 -0.20 0.39 0.12 -0.28 0.17 0.26 0.25 0.03 -0.02 39 1 0.03 0.04 0.03 -0.06 -0.03 -0.00 -0.13 0.19 0.05 40 1 0.05 0.05 -0.03 -0.07 0.01 0.11 0.00 -0.06 0.11 41 1 0.06 -0.01 -0.03 -0.11 0.05 0.10 -0.01 -0.32 0.04 42 1 0.04 -0.17 -0.08 0.22 -0.26 -0.12 -0.13 -0.07 -0.05 43 1 -0.01 0.07 0.03 0.01 -0.05 -0.01 -0.05 0.14 0.02 44 1 0.06 0.05 0.07 -0.11 0.14 0.12 0.17 0.03 0.06 45 1 -0.07 0.01 -0.05 0.02 0.00 0.01 -0.01 -0.01 -0.01 46 1 0.05 0.05 -0.10 -0.00 -0.01 0.02 -0.00 0.02 -0.00 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.01 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 28 29 30 A A A Frequencies -- 395.1229 407.8326 409.9872 Red. masses -- 6.1377 4.8607 2.9889 Frc consts -- 0.5646 0.4763 0.2960 IR Inten -- 1.1016 5.6169 0.2720 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -0.05 0.01 0.01 0.01 2 9 -0.01 0.01 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.05 -0.01 -0.20 -0.02 -0.08 -0.04 0.00 0.01 0.00 4 8 0.22 0.06 -0.05 0.04 0.01 -0.02 0.00 -0.00 0.00 5 7 0.00 0.06 0.09 -0.02 -0.03 0.01 0.00 0.01 -0.00 6 7 0.01 0.08 0.07 0.05 -0.09 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.07 0.01 -0.05 0.02 -0.00 0.01 -0.00 8 7 -0.06 0.04 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.12 0.01 -0.11 0.04 0.04 0.00 -0.01 -0.01 -0.01 11 6 0.08 -0.04 -0.15 0.03 0.15 0.12 -0.01 -0.02 -0.02 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.10 -0.01 0.06 -0.18 -0.03 -0.01 0.02 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.21 0.14 -0.00 -0.03 -0.02 15 6 0.02 -0.03 0.01 0.04 0.04 0.01 -0.01 -0.00 -0.00 16 6 0.02 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.11 0.03 0.03 -0.20 -0.02 -0.01 0.03 0.00 18 6 0.02 0.02 0.05 0.01 -0.03 0.01 -0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.01 0.00 0.00 -0.00 0.00 20 6 -0.09 0.05 0.14 -0.05 0.17 0.05 0.01 -0.02 -0.00 21 6 -0.03 0.10 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.00 22 6 0.04 -0.12 0.04 -0.06 0.06 0.03 0.01 -0.02 -0.01 23 6 -0.11 0.02 0.09 -0.06 0.12 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.04 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.05 -0.03 -0.04 -0.04 0.03 -0.19 -0.06 27 6 -0.00 -0.00 -0.07 -0.01 0.06 -0.03 -0.03 0.20 0.07 28 6 -0.03 -0.03 -0.00 -0.03 0.05 0.02 -0.02 0.20 0.06 29 6 0.03 0.00 -0.02 0.02 -0.03 -0.03 0.02 -0.19 -0.06 30 6 0.01 0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.05 0.02 -0.02 0.02 -0.00 -0.01 -0.01 32 1 0.02 -0.00 -0.18 0.04 0.21 0.16 -0.01 -0.03 -0.03 33 1 0.00 0.02 0.03 0.04 0.11 -0.14 -0.01 -0.03 0.03 34 1 0.00 -0.10 -0.08 0.18 0.03 0.01 -0.04 -0.01 -0.01 35 1 -0.12 -0.29 -0.25 0.01 0.26 0.18 -0.00 -0.04 -0.03 36 1 -0.14 -0.08 -0.00 -0.00 0.27 0.12 -0.00 -0.04 -0.02 37 1 -0.15 -0.17 -0.09 -0.03 0.19 0.08 -0.00 -0.03 -0.01 38 1 0.23 0.07 -0.02 -0.03 -0.01 -0.08 0.01 0.00 0.01 39 1 -0.08 -0.14 -0.03 0.04 -0.32 -0.06 -0.01 0.04 0.01 40 1 0.05 -0.01 0.17 0.02 -0.02 0.02 -0.00 0.00 0.00 41 1 -0.13 0.10 0.16 -0.06 0.28 0.07 0.00 -0.04 -0.01 42 1 -0.05 0.16 0.07 -0.02 -0.02 0.01 0.01 0.01 0.00 43 1 0.04 -0.22 0.04 -0.11 0.14 0.07 0.02 0.00 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.09 -0.01 -0.05 -0.05 -0.10 -0.07 0.07 -0.43 -0.14 46 1 0.02 -0.02 -0.11 -0.00 0.13 -0.03 -0.06 0.40 0.14 47 1 -0.05 -0.07 0.02 -0.05 0.10 0.06 -0.05 0.42 0.13 48 1 0.07 -0.00 -0.03 0.05 -0.08 -0.05 0.05 -0.44 -0.14 31 32 33 A A A Frequencies -- 431.7872 443.8787 474.4571 Red. masses -- 2.7664 4.7820 5.1424 Frc consts -- 0.3039 0.5551 0.6820 IR Inten -- 2.5009 0.3402 0.3675 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.00 -0.07 -0.00 -0.03 0.03 0.04 -0.00 2 9 0.01 -0.01 -0.05 0.02 0.02 -0.02 -0.01 -0.01 0.00 3 9 -0.05 -0.03 0.07 0.00 0.03 0.02 0.02 -0.00 -0.01 4 8 -0.07 0.04 0.08 -0.06 -0.08 -0.03 0.01 0.01 -0.02 5 7 -0.04 -0.03 0.00 0.03 0.02 -0.02 -0.00 -0.00 -0.00 6 7 0.03 0.03 0.03 0.19 -0.06 0.08 -0.04 -0.11 -0.06 7 7 -0.02 -0.03 0.01 0.01 0.03 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.00 -0.02 0.01 0.01 -0.01 0.00 9 7 -0.01 -0.02 -0.01 -0.04 -0.03 -0.03 0.03 -0.11 -0.03 10 6 0.01 -0.03 0.09 -0.01 -0.01 0.02 -0.00 0.03 -0.02 11 6 0.04 -0.07 -0.02 0.09 0.04 0.02 -0.06 0.01 0.03 12 6 0.18 0.11 0.01 -0.11 -0.06 0.04 -0.02 -0.00 -0.01 13 6 0.01 -0.01 0.04 -0.01 0.03 0.00 -0.01 0.04 -0.01 14 6 -0.00 -0.07 -0.04 -0.01 0.04 0.03 0.02 0.03 0.04 15 6 0.04 -0.04 -0.01 0.12 0.02 -0.02 -0.03 -0.06 -0.00 16 6 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.05 0.01 17 6 0.03 -0.01 0.02 -0.02 0.12 0.01 0.01 -0.06 -0.02 18 6 0.02 0.02 0.04 0.10 -0.00 0.15 -0.05 0.05 -0.04 19 6 -0.02 0.01 -0.07 -0.00 0.02 0.00 0.01 -0.04 0.01 20 6 0.02 0.03 -0.04 0.02 -0.08 -0.03 -0.01 0.03 0.02 21 6 -0.05 0.00 -0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.07 0.03 0.01 -0.07 0.15 0.02 -0.12 -0.08 23 6 -0.02 0.02 -0.07 0.02 -0.07 -0.02 -0.00 0.03 0.03 24 6 -0.01 0.05 -0.02 -0.04 0.12 -0.10 -0.03 0.28 0.14 25 6 0.02 0.01 -0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 26 6 -0.02 -0.01 -0.03 -0.09 0.01 -0.10 0.02 0.03 0.05 27 6 -0.00 0.01 -0.04 -0.02 0.04 -0.16 0.00 0.02 0.07 28 6 -0.01 -0.02 -0.00 -0.06 -0.06 -0.01 0.04 -0.18 -0.06 29 6 0.01 -0.02 -0.03 0.05 -0.02 -0.09 0.01 -0.19 -0.03 30 6 -0.00 0.02 0.01 -0.01 0.03 0.04 -0.01 0.09 0.02 31 6 0.00 0.03 0.04 0.02 0.04 0.14 -0.05 0.29 0.04 32 1 0.07 -0.11 -0.01 0.16 0.02 0.07 -0.08 0.04 0.02 33 1 0.16 0.29 -0.42 -0.09 -0.17 0.31 -0.02 -0.02 0.05 34 1 0.55 0.23 0.20 -0.36 -0.09 -0.06 -0.06 -0.03 -0.03 35 1 -0.01 -0.10 -0.06 -0.04 0.00 -0.01 0.04 0.09 0.09 36 1 -0.02 -0.03 -0.02 -0.05 0.11 0.10 0.06 -0.03 -0.02 37 1 -0.04 -0.09 -0.05 -0.05 0.02 0.00 0.08 0.06 0.04 38 1 -0.19 0.01 0.08 0.00 -0.07 -0.05 -0.01 0.00 -0.04 39 1 0.05 -0.04 0.03 -0.04 0.23 0.03 0.02 -0.16 -0.05 40 1 -0.05 0.00 -0.10 -0.03 0.10 0.01 0.05 -0.14 0.00 41 1 0.10 0.04 -0.07 0.02 -0.10 -0.03 -0.04 0.01 0.02 42 1 -0.08 0.03 -0.01 0.06 -0.04 -0.01 -0.00 -0.02 -0.01 43 1 -0.00 -0.13 0.04 -0.11 -0.09 0.25 0.06 -0.11 -0.12 44 1 0.07 0.02 -0.00 -0.05 0.01 0.02 0.01 0.00 0.01 45 1 -0.05 -0.04 -0.04 -0.19 -0.06 -0.13 0.08 -0.15 -0.01 46 1 0.01 -0.01 -0.06 0.02 0.01 -0.23 0.01 -0.17 0.03 47 1 -0.02 -0.05 0.00 -0.08 -0.15 0.01 0.09 -0.43 -0.16 48 1 0.04 -0.06 -0.04 0.16 -0.08 -0.10 0.01 -0.46 -0.12 34 35 36 A A A Frequencies -- 483.8108 520.9569 533.1258 Red. masses -- 3.0854 5.9717 4.4382 Frc consts -- 0.4255 0.9549 0.7432 IR Inten -- 15.4945 6.4171 12.2132 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.22 0.01 0.22 -0.02 -0.03 0.09 3 9 0.01 -0.01 0.00 -0.16 -0.04 0.02 0.16 0.03 0.01 4 8 -0.00 -0.03 0.00 0.07 0.00 -0.03 0.08 0.04 0.12 5 7 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.02 6 7 0.03 0.01 0.03 -0.00 -0.02 -0.01 0.04 -0.05 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.06 -0.02 0.01 10 6 -0.01 0.03 0.01 0.00 0.02 -0.05 -0.16 -0.03 -0.07 11 6 -0.00 -0.00 -0.04 -0.00 0.04 -0.03 -0.09 0.02 -0.03 12 6 -0.02 -0.01 0.04 -0.04 -0.03 -0.02 0.01 -0.01 -0.15 13 6 -0.05 0.20 0.04 -0.06 -0.03 0.11 -0.16 -0.01 -0.08 14 6 0.01 -0.04 -0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.09 -0.00 16 6 -0.05 0.22 0.04 0.01 -0.03 0.19 -0.05 -0.01 0.08 17 6 0.03 -0.16 -0.03 -0.06 -0.05 0.10 -0.09 -0.01 -0.13 18 6 0.03 -0.01 0.03 -0.01 -0.01 -0.01 0.06 -0.03 0.04 19 6 0.02 -0.14 -0.03 0.03 0.04 -0.19 -0.02 -0.02 0.07 20 6 -0.01 0.08 0.01 -0.02 0.05 -0.23 -0.07 0.01 -0.11 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.01 0.04 -0.00 0.01 -0.01 0.02 0.02 0.05 23 6 -0.02 0.10 0.02 -0.05 0.04 -0.24 0.11 0.02 0.04 24 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.04 0.03 -0.03 25 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 -0.00 -0.02 -0.00 0.00 0.00 0.03 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.02 0.03 -0.05 28 6 -0.01 0.02 0.01 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.03 -0.01 -0.00 -0.01 0.00 0.02 0.01 -0.05 30 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 0.00 -0.04 0.01 0.00 0.02 -0.00 -0.03 -0.00 0.06 32 1 0.01 -0.02 -0.04 -0.01 0.05 -0.03 -0.05 -0.02 -0.01 33 1 -0.03 -0.03 0.16 -0.04 -0.06 0.11 0.04 -0.00 -0.57 34 1 -0.13 -0.02 0.00 -0.14 -0.08 -0.08 0.37 0.08 0.02 35 1 0.00 -0.08 -0.05 -0.00 -0.04 -0.02 0.03 -0.00 0.02 36 1 0.01 -0.08 -0.01 -0.00 -0.02 0.01 0.02 -0.05 -0.07 37 1 0.02 -0.02 0.03 -0.01 0.01 0.04 0.01 0.01 0.03 38 1 -0.20 -0.11 -0.21 0.37 0.10 0.15 0.25 0.09 0.22 39 1 0.11 -0.54 -0.10 0.07 -0.05 0.23 -0.01 -0.00 -0.07 40 1 0.09 -0.55 -0.11 -0.18 0.02 -0.38 -0.13 -0.05 -0.04 41 1 0.00 -0.01 -0.01 0.23 0.12 -0.31 -0.25 -0.03 -0.05 42 1 -0.00 -0.04 -0.03 0.02 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.01 0.06 0.01 0.03 -0.01 -0.03 0.07 0.10 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.02 46 1 -0.00 0.02 -0.03 -0.00 -0.00 0.01 0.01 0.02 -0.04 47 1 -0.01 0.05 0.02 -0.00 -0.02 -0.00 0.05 -0.01 -0.04 48 1 0.02 0.06 0.00 -0.01 -0.02 -0.00 0.07 0.00 -0.05 37 38 39 A A A Frequencies -- 540.3364 552.3877 572.8323 Red. masses -- 8.6198 1.2063 6.4825 Frc consts -- 1.4828 0.2169 1.2533 IR Inten -- 12.5226 175.3345 4.3692 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.13 0.00 0.00 -0.01 0.01 -0.02 0.03 2 9 -0.01 -0.01 0.02 -0.00 0.00 -0.04 0.00 0.01 -0.02 3 9 0.04 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 4 8 0.02 0.00 0.03 -0.04 -0.00 -0.04 0.00 -0.01 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 6 7 0.05 -0.01 0.03 0.00 0.00 0.00 -0.03 0.02 -0.03 7 7 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 9 7 0.27 0.09 -0.15 -0.00 0.00 -0.00 -0.06 -0.04 -0.13 10 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 11 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.02 12 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 0.00 0.01 0.01 13 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.02 14 6 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.02 15 6 0.01 0.04 -0.03 0.00 -0.02 -0.00 -0.02 0.05 0.00 16 6 -0.02 0.01 0.02 -0.03 0.02 -0.02 -0.01 -0.02 -0.01 17 6 -0.02 0.00 -0.03 0.04 -0.03 0.01 0.02 -0.00 0.02 18 6 -0.07 -0.05 0.12 0.00 0.01 0.01 -0.00 -0.05 -0.03 19 6 -0.01 -0.01 0.02 -0.03 -0.02 0.01 -0.01 0.00 -0.00 20 6 -0.02 0.00 -0.02 0.03 0.01 0.03 0.02 0.00 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 22 6 0.06 0.00 0.13 0.00 -0.00 0.01 -0.02 0.05 -0.03 23 6 0.03 0.00 0.01 -0.00 0.02 0.01 -0.01 0.00 -0.00 24 6 -0.24 -0.07 0.10 0.00 -0.00 -0.00 0.07 -0.11 0.07 25 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 26 6 -0.25 -0.04 0.00 0.00 -0.00 -0.00 0.03 0.03 0.11 27 6 -0.17 -0.07 0.14 0.00 -0.00 -0.00 0.06 0.04 0.09 28 6 -0.25 -0.02 -0.03 -0.00 0.00 -0.00 -0.11 0.00 -0.18 29 6 -0.12 -0.06 0.15 -0.00 0.00 -0.00 -0.06 0.02 -0.21 30 6 0.08 0.03 -0.05 -0.00 0.00 0.00 -0.05 -0.09 -0.17 31 6 0.29 0.05 -0.06 0.00 -0.01 0.00 0.19 0.08 0.48 32 1 0.04 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.03 33 1 0.01 -0.00 -0.13 -0.00 0.00 0.03 -0.00 0.01 0.04 34 1 0.08 0.02 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.00 35 1 -0.00 -0.03 -0.02 0.01 0.01 0.02 -0.00 -0.04 -0.03 36 1 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.02 -0.01 37 1 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 38 1 0.02 0.00 0.02 0.75 0.28 0.57 -0.01 -0.02 -0.03 39 1 -0.01 -0.00 -0.02 0.07 -0.02 0.04 0.02 0.00 0.02 40 1 -0.03 -0.02 -0.01 -0.02 -0.07 0.00 -0.01 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.03 0.01 0.03 0.05 0.01 0.01 42 1 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 43 1 0.04 0.03 0.15 -0.00 -0.02 0.01 0.01 0.07 -0.06 44 1 0.00 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 45 1 -0.17 -0.04 0.00 0.00 -0.00 -0.00 0.19 0.26 0.19 46 1 -0.12 -0.04 0.07 0.00 -0.01 -0.00 -0.06 0.18 0.29 47 1 -0.36 -0.09 0.14 -0.00 0.00 -0.00 -0.05 0.23 -0.25 48 1 -0.33 -0.08 0.14 -0.00 0.00 -0.00 -0.23 0.17 -0.17 40 41 42 A A A Frequencies -- 575.7604 588.9746 616.0970 Red. masses -- 4.7308 4.5867 4.6020 Frc consts -- 0.9240 0.9374 1.0292 IR Inten -- 15.6124 17.9667 16.2881 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.02 0.01 -0.04 0.07 -0.01 -0.04 0.07 2 9 0.01 0.01 -0.05 0.03 0.04 -0.12 -0.05 -0.00 0.09 3 9 0.00 -0.01 0.02 0.02 -0.02 0.08 -0.00 -0.01 -0.07 4 8 0.01 -0.02 0.01 0.08 -0.04 0.01 -0.11 -0.10 0.04 5 7 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.02 -0.01 6 7 0.01 0.01 0.01 0.01 -0.07 -0.05 0.03 -0.02 -0.06 7 7 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.03 -0.05 8 7 0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.02 9 7 0.05 -0.11 0.01 0.00 0.04 0.01 0.02 0.01 -0.00 10 6 -0.01 0.01 0.01 -0.04 0.05 -0.01 -0.01 0.03 0.10 11 6 0.03 0.04 -0.06 0.02 0.12 -0.14 0.06 0.03 -0.07 12 6 -0.00 0.01 0.01 -0.02 0.02 -0.00 0.04 0.09 0.15 13 6 -0.01 -0.01 0.02 -0.06 -0.04 0.07 0.05 0.05 -0.06 14 6 -0.01 -0.03 -0.04 -0.01 -0.04 -0.06 0.00 -0.06 -0.07 15 6 -0.01 0.12 0.00 -0.04 0.21 -0.02 0.00 0.20 -0.02 16 6 -0.04 -0.02 -0.02 -0.15 -0.10 -0.03 0.17 -0.08 -0.03 17 6 0.04 0.00 0.03 0.10 0.01 0.09 -0.09 -0.01 -0.10 18 6 0.02 -0.09 -0.01 0.01 -0.07 -0.04 0.02 -0.09 -0.04 19 6 -0.05 -0.01 0.01 -0.17 -0.02 0.02 0.16 0.03 -0.01 20 6 0.04 0.00 0.02 0.11 0.02 0.05 -0.10 -0.03 -0.04 21 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 22 6 -0.01 0.07 0.02 -0.01 0.03 -0.03 -0.02 0.04 -0.03 23 6 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.04 0.10 0.05 24 6 -0.02 -0.13 -0.09 -0.02 0.10 0.04 -0.01 0.03 0.02 25 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 26 6 -0.04 0.09 -0.02 -0.01 -0.01 0.01 -0.02 0.02 0.02 27 6 -0.05 0.09 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.01 28 6 0.05 -0.07 0.06 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 29 6 0.03 -0.08 0.07 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 30 6 0.06 -0.23 -0.01 -0.02 0.12 0.03 -0.00 0.04 0.01 31 6 -0.12 0.34 -0.08 0.03 -0.11 -0.03 0.01 -0.01 -0.02 32 1 0.05 0.01 -0.06 0.05 0.08 -0.15 0.14 -0.06 -0.06 33 1 -0.00 0.01 0.02 -0.02 0.00 0.02 0.03 0.11 0.16 34 1 -0.01 0.01 0.01 -0.04 -0.01 -0.02 0.01 0.16 0.17 35 1 -0.02 -0.13 -0.11 -0.01 -0.26 -0.19 -0.02 -0.22 -0.17 36 1 -0.03 -0.02 0.02 -0.04 -0.09 0.03 -0.05 -0.04 0.03 37 1 -0.05 -0.02 0.03 -0.06 0.01 0.15 -0.07 -0.05 0.04 38 1 0.04 -0.02 -0.02 -0.05 -0.11 -0.24 0.33 0.04 0.25 39 1 0.05 0.01 0.05 0.15 0.01 0.14 -0.14 -0.01 -0.15 40 1 -0.07 0.01 -0.01 -0.28 0.04 -0.06 0.26 0.03 0.08 41 1 0.07 0.01 0.02 0.19 0.02 0.03 -0.17 -0.18 -0.04 42 1 0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.02 -0.11 -0.07 43 1 -0.03 0.12 0.03 0.00 0.23 -0.05 -0.01 0.25 -0.05 44 1 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.04 0.04 45 1 -0.16 0.42 0.09 0.03 -0.24 -0.07 -0.01 -0.09 -0.02 46 1 -0.05 0.45 0.04 0.03 -0.23 -0.06 0.00 -0.08 -0.02 47 1 -0.03 0.20 0.22 0.02 -0.24 -0.09 -0.01 -0.14 -0.03 48 1 0.06 0.22 0.17 0.01 -0.22 -0.07 -0.00 -0.12 -0.03 43 44 45 A A A Frequencies -- 620.2911 635.4051 644.8395 Red. masses -- 5.6032 5.3395 3.6937 Frc consts -- 1.2702 1.2701 0.9049 IR Inten -- 2.0505 6.0075 14.5244 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.04 0.11 -0.06 0.00 0.11 -0.00 -0.01 -0.02 2 9 -0.00 -0.06 -0.00 0.01 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.00 0.10 -0.02 0.02 -0.06 -0.03 -0.02 4 8 -0.02 0.02 0.03 0.04 0.00 -0.01 -0.01 0.05 0.03 5 7 -0.02 -0.03 -0.01 0.00 0.00 0.01 -0.04 -0.06 -0.03 6 7 0.05 0.02 -0.14 0.06 0.04 -0.12 -0.01 -0.00 0.00 7 7 0.02 0.05 0.04 -0.00 -0.01 -0.00 0.04 0.07 0.06 8 7 -0.03 -0.00 -0.02 0.00 0.01 0.00 -0.04 -0.01 -0.04 9 7 0.04 0.01 -0.01 0.04 0.00 -0.01 -0.00 0.00 0.00 10 6 0.02 -0.12 -0.01 0.02 0.01 -0.00 -0.00 -0.11 -0.04 11 6 0.20 -0.02 0.05 0.15 0.03 0.02 0.01 -0.08 0.06 12 6 -0.00 -0.07 -0.08 0.00 0.00 -0.00 -0.03 -0.11 -0.13 13 6 0.02 -0.06 -0.02 -0.10 0.03 -0.00 0.05 0.01 0.02 14 6 0.00 0.03 0.03 0.02 0.04 0.05 -0.01 0.01 0.01 15 6 0.12 0.10 -0.02 0.16 -0.18 -0.08 -0.02 0.13 0.05 16 6 -0.04 0.31 0.06 -0.08 -0.13 0.01 0.05 0.01 -0.02 17 6 -0.01 -0.02 -0.02 -0.07 0.07 -0.03 0.04 0.11 0.06 18 6 -0.00 -0.03 -0.09 -0.02 0.14 -0.04 0.02 -0.09 -0.01 19 6 0.02 0.00 0.00 -0.08 -0.08 0.02 0.07 -0.06 -0.04 20 6 -0.03 0.05 0.00 -0.02 -0.09 -0.09 0.07 -0.11 0.04 21 6 0.02 0.05 0.02 -0.01 -0.00 -0.00 0.04 0.07 0.05 22 6 -0.06 0.01 -0.10 -0.04 -0.04 -0.08 -0.01 0.03 0.00 23 6 0.05 -0.25 -0.04 0.01 0.26 0.05 -0.08 0.22 0.04 24 6 -0.01 0.00 0.02 -0.00 -0.04 0.01 -0.00 0.02 0.00 25 6 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.02 26 6 -0.05 -0.01 0.05 -0.05 -0.06 0.06 0.00 0.03 -0.00 27 6 0.00 -0.00 0.03 0.03 -0.03 0.02 -0.01 0.02 0.00 28 6 -0.07 -0.02 0.00 -0.09 0.01 0.01 0.02 -0.02 -0.01 29 6 -0.01 -0.01 0.00 -0.00 0.03 -0.01 -0.00 -0.02 0.00 30 6 -0.00 0.02 -0.01 0.00 -0.05 -0.03 -0.00 0.03 0.01 31 6 0.02 0.01 -0.05 0.00 0.04 -0.05 0.00 -0.01 0.01 32 1 0.26 -0.04 0.10 0.19 0.03 0.06 0.02 -0.06 0.09 33 1 0.00 -0.05 -0.23 0.00 -0.01 0.05 -0.02 -0.09 -0.27 34 1 0.12 -0.03 -0.02 -0.03 -0.02 -0.03 0.10 -0.10 -0.08 35 1 -0.07 0.00 -0.05 -0.02 -0.00 -0.01 -0.03 0.12 0.05 36 1 -0.10 0.26 0.19 -0.03 0.12 0.14 -0.03 0.13 0.01 37 1 -0.13 -0.08 -0.14 -0.02 0.01 0.01 -0.04 -0.06 -0.17 38 1 0.00 0.05 0.20 0.01 -0.01 -0.05 -0.18 0.02 0.08 39 1 -0.03 0.04 -0.01 -0.01 -0.03 -0.01 0.04 -0.01 0.03 40 1 0.04 -0.04 0.00 -0.17 -0.26 -0.12 0.19 -0.32 -0.02 41 1 -0.12 0.38 0.07 -0.03 -0.49 -0.14 0.22 -0.46 -0.05 42 1 0.06 0.12 0.08 -0.02 -0.02 -0.01 0.11 0.19 0.13 43 1 0.02 0.13 -0.17 0.09 -0.25 -0.18 -0.05 0.19 0.03 44 1 -0.02 -0.01 -0.03 0.00 -0.00 -0.00 -0.03 -0.03 -0.05 45 1 -0.03 -0.05 0.04 -0.05 0.05 0.09 0.01 -0.04 -0.03 46 1 0.00 -0.04 0.03 0.01 0.06 0.06 -0.01 -0.04 -0.02 47 1 -0.07 -0.07 -0.00 -0.11 0.14 0.06 0.03 -0.10 -0.03 48 1 -0.05 -0.05 -0.01 -0.06 0.14 0.03 0.01 -0.09 -0.02 46 47 48 A A A Frequencies -- 658.8405 682.1326 696.1394 Red. masses -- 7.4441 3.5192 4.2274 Frc consts -- 1.9038 0.9648 1.2070 IR Inten -- 0.4124 38.8941 9.1384 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.05 -0.01 -0.00 -0.01 0.01 -0.01 0.03 2 9 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.07 -0.01 -0.02 4 8 -0.01 -0.00 0.01 0.02 0.03 -0.02 -0.03 -0.03 0.07 5 7 -0.00 -0.00 -0.00 0.15 0.13 0.14 -0.01 0.01 0.00 6 7 0.01 -0.04 0.08 -0.01 0.04 0.01 0.05 -0.17 -0.05 7 7 0.00 0.00 0.00 -0.08 -0.03 -0.04 0.06 0.05 0.05 8 7 -0.00 -0.00 -0.00 0.09 0.16 0.10 0.09 0.07 0.08 9 7 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 10 6 -0.01 -0.00 -0.00 0.01 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.04 -0.00 -0.01 0.02 -0.06 0.05 -0.04 0.07 -0.06 12 6 -0.01 -0.00 -0.01 0.05 -0.08 -0.02 -0.07 -0.01 -0.08 13 6 0.02 0.01 0.00 0.00 -0.03 -0.00 0.04 0.00 -0.01 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.02 15 6 -0.05 0.05 0.04 0.00 0.02 0.03 -0.02 0.09 -0.05 16 6 0.02 -0.00 -0.01 -0.02 0.03 0.01 0.06 0.02 -0.01 17 6 0.02 -0.01 0.01 0.00 0.02 0.01 0.07 0.02 0.01 18 6 0.01 -0.01 0.04 0.02 -0.08 -0.02 -0.05 0.26 0.04 19 6 0.02 0.01 -0.01 -0.02 -0.02 -0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.02 0.01 -0.02 -0.00 0.06 -0.00 0.06 21 6 0.00 0.00 0.00 -0.14 -0.10 -0.13 -0.04 -0.05 -0.03 22 6 0.02 -0.01 0.07 -0.01 0.02 -0.00 0.01 -0.06 -0.01 23 6 -0.01 -0.01 -0.00 -0.00 0.03 0.00 -0.04 -0.01 0.00 24 6 0.04 -0.02 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.06 -0.02 -0.05 -0.06 -0.09 -0.06 26 6 -0.16 -0.11 0.27 -0.01 0.02 0.01 0.02 -0.09 -0.03 27 6 0.36 0.04 0.04 0.00 0.02 0.01 -0.00 -0.08 -0.02 28 6 -0.30 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 0.06 0.02 29 6 0.20 0.11 -0.24 0.01 -0.01 -0.01 -0.02 0.05 0.03 30 6 -0.03 0.02 -0.06 -0.00 0.03 0.01 0.01 -0.09 -0.03 31 6 -0.15 0.06 -0.24 -0.00 -0.00 -0.00 0.01 0.01 0.01 32 1 -0.06 -0.01 -0.03 0.02 -0.03 0.06 0.00 0.02 -0.05 33 1 -0.01 -0.00 -0.03 0.08 -0.20 -0.01 -0.05 -0.03 -0.26 34 1 0.01 0.00 0.00 0.03 -0.10 -0.04 0.07 0.04 -0.01 35 1 0.00 -0.01 -0.00 -0.02 0.09 0.05 0.02 -0.09 -0.05 36 1 0.01 -0.04 -0.04 -0.02 0.09 0.02 0.01 -0.08 -0.02 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.13 -0.00 0.05 0.13 38 1 -0.01 -0.00 0.00 -0.06 0.02 0.05 0.02 -0.03 0.02 39 1 0.01 -0.00 0.00 0.01 0.02 0.02 0.05 0.01 -0.00 40 1 0.05 0.03 0.02 -0.02 -0.09 -0.03 0.16 0.01 0.07 41 1 0.04 0.03 0.02 0.03 -0.05 -0.01 0.11 0.01 0.05 42 1 0.01 0.01 0.01 -0.47 -0.40 -0.41 -0.12 -0.17 -0.12 43 1 -0.07 0.01 0.14 -0.04 0.15 0.02 0.10 -0.40 -0.06 44 1 -0.00 -0.00 -0.00 -0.17 -0.17 -0.18 -0.21 -0.26 -0.20 45 1 -0.08 -0.10 0.28 -0.00 -0.02 -0.00 0.01 0.04 0.01 46 1 0.34 0.02 0.08 0.00 -0.01 -0.01 -0.02 0.01 0.01 47 1 -0.26 -0.02 -0.06 0.01 -0.08 -0.03 -0.03 0.28 0.10 48 1 0.15 0.10 -0.25 0.01 -0.08 -0.03 -0.06 0.27 0.10 49 50 51 A A A Frequencies -- 704.9449 723.9778 731.5834 Red. masses -- 4.4799 5.6357 4.5437 Frc consts -- 1.3117 1.7404 1.4328 IR Inten -- 20.1189 12.5315 9.9504 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.01 -0.00 -0.09 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.00 0.01 0.00 -0.04 -0.00 0.03 0.00 3 9 0.03 0.01 0.01 0.12 0.02 0.02 0.01 0.01 0.00 4 8 0.00 -0.01 -0.01 0.02 0.03 -0.09 0.02 0.04 -0.04 5 7 -0.13 -0.10 -0.12 -0.03 -0.05 -0.04 0.00 -0.05 -0.01 6 7 -0.02 0.09 0.02 -0.07 -0.17 0.06 0.03 -0.03 -0.04 7 7 0.18 0.16 0.14 0.02 0.05 0.02 -0.02 0.04 0.02 8 7 0.13 0.09 0.11 0.00 0.03 0.01 -0.03 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 -0.00 -0.01 10 6 0.03 0.04 0.03 0.15 -0.04 0.03 0.03 -0.04 -0.02 11 6 0.01 0.00 0.00 0.12 -0.07 0.04 0.00 -0.13 0.09 12 6 -0.04 0.08 0.02 0.10 0.03 0.15 0.08 -0.12 -0.01 13 6 -0.02 0.04 0.01 0.00 -0.13 0.01 -0.07 0.32 0.06 14 6 0.00 -0.00 -0.00 0.01 -0.03 -0.03 0.00 -0.02 0.02 15 6 0.02 -0.09 -0.00 -0.10 0.20 0.19 0.02 0.12 0.02 16 6 -0.01 -0.04 -0.00 -0.08 0.09 0.02 0.03 -0.25 -0.04 17 6 -0.03 -0.02 -0.01 -0.15 0.00 0.04 0.01 -0.09 -0.01 18 6 0.02 -0.12 -0.02 -0.08 0.12 0.00 0.01 0.03 -0.00 19 6 -0.02 0.01 0.01 -0.05 -0.04 -0.00 -0.03 0.07 0.02 20 6 -0.03 0.02 -0.03 -0.09 -0.05 -0.10 -0.03 0.12 0.01 21 6 -0.00 -0.05 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 22 6 -0.00 0.03 0.00 0.00 -0.04 -0.02 0.00 -0.03 -0.01 23 6 0.02 -0.02 -0.00 0.04 0.06 0.00 0.03 -0.11 -0.02 24 6 0.00 -0.03 -0.01 -0.02 0.06 0.03 0.00 0.05 0.01 25 6 -0.12 -0.18 -0.12 -0.04 -0.01 -0.02 -0.04 0.03 -0.01 26 6 -0.01 0.04 0.02 0.04 -0.05 -0.04 -0.00 -0.03 -0.00 27 6 -0.00 0.04 0.01 0.03 -0.06 0.00 -0.01 -0.04 -0.02 28 6 -0.00 -0.03 -0.01 0.03 0.06 -0.00 -0.01 0.03 0.02 29 6 0.01 -0.03 -0.01 0.01 0.05 0.02 -0.02 0.03 0.01 30 6 -0.01 0.05 0.02 0.02 -0.07 -0.03 0.00 -0.06 -0.02 31 6 -0.00 -0.01 -0.01 -0.02 0.01 0.02 0.01 0.02 0.00 32 1 -0.01 0.01 -0.01 0.02 -0.05 -0.03 0.05 -0.08 0.15 33 1 -0.09 0.23 0.09 0.05 0.15 0.38 0.06 -0.10 0.09 34 1 -0.07 0.09 0.01 -0.08 0.01 0.08 0.00 -0.18 -0.06 35 1 0.01 -0.01 -0.00 -0.11 -0.04 -0.13 -0.03 0.20 0.11 36 1 0.01 -0.03 -0.01 -0.11 0.20 0.17 -0.01 0.14 -0.02 37 1 0.02 0.01 0.02 -0.11 -0.14 -0.21 0.01 -0.11 -0.26 38 1 -0.00 -0.02 -0.06 -0.02 0.03 0.03 -0.08 0.03 0.04 39 1 -0.02 -0.05 -0.01 -0.16 0.11 0.06 0.08 -0.42 -0.06 40 1 -0.06 0.06 -0.01 -0.13 -0.19 -0.13 -0.12 0.42 0.06 41 1 -0.06 0.02 -0.02 -0.15 -0.02 -0.08 -0.00 -0.06 -0.02 42 1 0.01 -0.10 -0.02 0.02 0.04 0.01 -0.02 0.09 -0.00 43 1 -0.03 0.15 0.02 -0.03 -0.03 0.01 -0.02 0.13 -0.00 44 1 -0.41 -0.48 -0.37 -0.09 -0.06 -0.06 -0.04 0.01 -0.04 45 1 -0.01 -0.00 -0.00 0.07 -0.03 -0.03 -0.01 -0.07 -0.01 46 1 0.00 0.01 -0.00 0.04 -0.05 -0.01 -0.01 -0.06 -0.01 47 1 0.01 -0.14 -0.04 0.03 0.18 0.02 -0.02 0.08 0.04 48 1 0.03 -0.13 -0.05 -0.02 0.17 0.06 -0.02 0.09 0.03 52 53 54 A A A Frequencies -- 747.5226 760.5445 780.6513 Red. masses -- 2.4902 7.0406 4.4683 Frc consts -- 0.8198 2.3994 1.6044 IR Inten -- 15.7941 2.3922 15.4661 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.03 -0.04 -0.02 0.02 2 9 0.00 -0.00 0.01 -0.04 0.03 -0.21 0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.17 0.03 0.00 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.01 0.06 0.03 0.06 -0.07 5 7 -0.00 0.01 -0.00 0.02 0.01 0.02 -0.02 0.08 0.01 6 7 -0.00 0.08 0.00 0.02 0.03 -0.02 0.06 -0.03 -0.00 7 7 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 -0.06 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.05 -0.06 0.01 9 7 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.10 0.03 -0.04 10 6 -0.01 0.02 0.00 -0.04 0.00 -0.02 0.00 0.03 -0.01 11 6 -0.03 -0.00 0.00 -0.07 0.05 -0.04 -0.10 -0.15 0.12 12 6 -0.02 0.03 -0.00 -0.03 -0.06 -0.08 -0.12 0.19 -0.04 13 6 0.01 -0.03 -0.01 0.03 -0.01 0.17 0.01 -0.03 0.01 14 6 -0.01 -0.00 0.00 -0.01 0.02 0.01 -0.02 -0.09 -0.04 15 6 0.01 -0.05 -0.03 0.00 -0.04 -0.07 0.00 0.10 -0.00 16 6 -0.01 0.02 0.01 0.08 0.01 -0.05 -0.01 0.02 0.00 17 6 0.02 0.01 -0.01 -0.30 -0.14 0.39 -0.02 -0.01 0.03 18 6 0.03 -0.10 -0.01 0.02 -0.02 0.01 0.09 0.08 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.06 -0.13 -0.01 -0.00 -0.01 20 6 0.01 -0.01 0.00 -0.15 -0.03 -0.00 0.00 -0.02 -0.00 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.04 0.05 22 6 0.02 -0.07 -0.01 0.00 0.00 0.02 0.04 -0.02 -0.04 23 6 -0.00 0.01 0.00 0.03 0.01 -0.02 0.00 0.01 -0.00 24 6 -0.02 0.17 0.05 0.00 0.01 0.00 0.11 -0.01 -0.06 25 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.06 -0.04 0.02 26 6 0.01 -0.07 -0.01 -0.01 -0.00 0.00 0.00 -0.04 0.15 27 6 0.01 -0.08 -0.03 -0.00 -0.00 -0.01 -0.12 0.02 -0.09 28 6 -0.02 0.09 0.03 -0.01 0.00 0.01 -0.00 -0.06 0.11 29 6 -0.02 0.09 0.02 -0.00 0.01 -0.00 -0.09 -0.01 -0.08 30 6 0.02 -0.18 -0.06 0.00 -0.01 -0.00 -0.06 0.02 0.04 31 6 -0.00 0.05 0.01 0.00 0.01 -0.00 0.07 0.01 -0.04 32 1 -0.02 0.02 0.02 -0.04 0.04 -0.02 -0.05 -0.06 0.21 33 1 -0.02 0.03 -0.01 -0.01 -0.13 -0.17 -0.13 0.22 0.06 34 1 -0.02 0.04 -0.00 0.04 -0.08 -0.07 -0.17 0.20 -0.05 35 1 0.03 0.03 0.05 0.05 -0.00 0.05 0.03 0.27 0.19 36 1 0.03 -0.05 -0.06 0.05 -0.12 -0.08 0.07 -0.04 -0.27 37 1 0.03 0.02 0.02 0.05 0.10 0.15 0.09 -0.14 -0.33 38 1 0.00 -0.00 -0.02 0.06 -0.00 0.05 -0.05 0.04 -0.07 39 1 0.00 0.06 -0.01 -0.29 -0.13 0.42 -0.03 0.06 0.05 40 1 0.00 -0.04 -0.00 0.26 0.07 -0.07 -0.01 -0.03 -0.03 41 1 0.00 0.02 0.01 0.09 0.04 -0.06 0.01 0.06 0.01 42 1 0.01 -0.02 0.01 -0.03 0.00 -0.01 0.03 -0.11 0.02 43 1 -0.13 0.73 0.09 0.00 0.03 0.02 -0.02 0.11 0.00 44 1 0.01 -0.00 0.01 0.01 0.01 0.00 0.05 -0.02 0.04 45 1 0.02 -0.34 -0.11 -0.01 -0.04 -0.01 -0.17 0.03 0.17 46 1 0.03 -0.29 -0.09 -0.00 -0.03 -0.02 -0.23 0.05 0.08 47 1 -0.02 0.15 0.05 -0.01 -0.00 0.01 0.04 -0.01 0.05 48 1 -0.03 0.19 0.05 0.00 0.01 -0.00 -0.01 0.02 -0.07 55 56 57 A A A Frequencies -- 786.1221 788.3570 798.6746 Red. masses -- 5.2148 3.8585 1.6409 Frc consts -- 1.8988 1.4129 0.6167 IR Inten -- 13.1602 8.5462 60.0048 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.01 -0.03 0.01 -0.08 -0.00 0.00 -0.00 2 9 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.03 -0.01 -0.03 -0.03 0.07 -0.00 -0.01 0.01 5 7 -0.01 0.12 0.03 0.01 0.05 0.02 0.00 -0.01 -0.00 6 7 -0.01 0.00 -0.07 -0.09 -0.02 0.14 -0.00 -0.01 -0.00 7 7 0.02 -0.09 -0.02 0.00 -0.03 -0.01 -0.00 0.01 0.00 8 7 0.06 -0.08 0.01 0.02 -0.02 0.00 -0.00 0.01 -0.00 9 7 -0.11 -0.03 0.05 0.05 0.01 -0.02 -0.01 0.00 0.01 10 6 -0.02 0.02 -0.01 -0.03 -0.00 0.01 -0.00 0.00 0.00 11 6 0.11 -0.10 0.09 0.20 0.07 -0.05 0.01 0.02 -0.02 12 6 -0.20 0.21 -0.14 -0.10 0.02 -0.11 0.01 -0.02 0.00 13 6 -0.01 0.06 0.02 -0.02 0.08 0.02 -0.00 0.00 -0.00 14 6 0.03 -0.06 -0.03 0.05 0.03 -0.00 0.00 0.02 0.01 15 6 0.04 0.03 0.03 -0.01 -0.10 0.21 -0.00 -0.01 -0.00 16 6 0.01 -0.03 -0.01 0.03 -0.04 -0.01 0.00 -0.00 -0.00 17 6 -0.01 -0.01 0.03 -0.00 0.00 0.01 0.00 0.00 -0.00 18 6 -0.10 -0.02 0.02 0.01 0.01 -0.08 -0.03 0.11 0.02 19 6 0.01 0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 20 6 -0.01 0.03 0.01 -0.01 0.04 0.01 0.00 0.00 0.00 21 6 -0.01 -0.05 0.07 -0.01 -0.01 0.02 0.00 0.00 -0.00 22 6 -0.04 -0.02 0.04 0.01 0.01 -0.09 0.03 -0.15 -0.02 23 6 0.01 -0.02 -0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 24 6 -0.11 -0.04 0.05 0.06 0.03 -0.02 0.00 -0.08 -0.02 25 6 0.08 -0.06 0.02 0.03 -0.01 0.01 -0.01 0.00 -0.00 26 6 -0.01 0.05 -0.17 0.02 -0.03 0.09 0.00 0.02 -0.01 27 6 0.13 -0.02 0.11 -0.06 0.00 -0.04 0.01 0.00 0.01 28 6 -0.01 0.04 -0.13 0.02 -0.01 0.07 0.01 -0.04 -0.02 29 6 0.10 -0.02 0.09 -0.05 0.02 -0.04 0.01 -0.04 -0.01 30 6 0.06 0.02 -0.03 -0.03 -0.02 0.01 -0.01 0.07 0.02 31 6 -0.08 -0.03 0.04 0.04 0.02 -0.01 -0.00 -0.03 -0.00 32 1 0.15 -0.13 0.11 0.10 -0.10 -0.23 0.00 0.01 -0.03 33 1 -0.20 0.19 -0.13 -0.07 -0.03 -0.22 0.01 -0.03 -0.01 34 1 -0.17 0.23 -0.12 0.00 0.04 -0.07 0.02 -0.02 0.00 35 1 -0.06 0.03 -0.06 -0.11 -0.34 -0.33 0.00 -0.03 -0.01 36 1 -0.05 0.16 0.08 -0.15 0.17 0.39 -0.00 -0.01 0.02 37 1 -0.05 -0.18 -0.28 -0.18 -0.03 0.11 -0.01 0.03 0.06 38 1 -0.01 0.03 -0.02 0.06 -0.02 0.05 0.01 -0.01 0.00 39 1 0.02 -0.15 0.02 0.05 -0.19 -0.02 0.00 -0.00 -0.00 40 1 0.01 0.06 0.01 0.03 0.09 0.03 0.01 0.00 0.00 41 1 0.05 -0.10 -0.02 0.04 -0.16 -0.02 0.00 -0.00 0.00 42 1 0.00 -0.17 0.01 -0.02 -0.06 -0.01 -0.00 0.01 -0.00 43 1 -0.00 0.06 0.00 -0.04 0.06 -0.05 -0.17 0.88 0.11 44 1 0.09 -0.02 0.06 0.04 0.00 0.02 -0.00 0.00 -0.00 45 1 0.16 0.10 -0.16 -0.04 -0.10 0.07 -0.02 0.21 0.06 46 1 0.25 0.07 -0.05 -0.12 -0.09 0.04 -0.02 0.25 0.08 47 1 -0.07 0.02 -0.05 0.07 -0.01 0.00 -0.00 0.04 0.00 48 1 -0.00 -0.02 0.09 -0.01 -0.00 -0.05 -0.02 0.06 0.03 58 59 60 A A A Frequencies -- 850.3238 859.0814 864.0570 Red. masses -- 1.4221 1.4218 1.3930 Frc consts -- 0.6058 0.6182 0.6128 IR Inten -- 10.2956 71.7574 16.3339 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 10 6 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 13 6 -0.02 0.08 0.01 -0.01 0.03 0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 16 6 0.01 -0.04 -0.01 -0.01 0.05 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.08 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.05 -0.00 19 6 -0.01 0.06 0.01 0.03 -0.15 -0.03 -0.00 -0.00 -0.00 20 6 0.03 -0.11 -0.02 0.01 -0.05 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 0.01 0.00 23 6 -0.01 0.05 0.01 -0.02 0.08 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.07 0.02 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 33 1 -0.00 -0.03 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 34 1 -0.01 -0.03 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 36 1 -0.02 0.04 0.04 -0.01 0.01 0.01 -0.00 0.01 0.01 37 1 -0.02 -0.03 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 38 1 -0.03 -0.02 -0.04 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 39 1 -0.10 0.46 0.07 -0.01 0.06 0.01 -0.00 0.01 0.00 40 1 0.07 -0.35 -0.06 -0.17 0.89 0.17 -0.00 0.01 0.00 41 1 -0.13 0.74 0.14 -0.06 0.32 0.06 -0.00 0.02 0.00 42 1 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.06 -0.00 0.02 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.08 0.62 0.22 46 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.22 -0.07 47 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.07 0.60 0.21 48 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.04 -0.21 -0.08 61 62 63 A A A Frequencies -- 881.6118 885.1057 893.1297 Red. masses -- 2.3547 2.4216 1.4292 Frc consts -- 1.0783 1.1177 0.6717 IR Inten -- 37.7309 32.1048 19.7532 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.01 0.01 -0.07 -0.01 -0.01 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.02 6 7 -0.02 0.02 -0.04 0.01 0.01 0.05 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 0.03 9 7 0.01 0.01 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 10 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 11 6 0.03 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 13 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 14 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 15 6 -0.01 -0.00 -0.03 0.01 -0.01 0.04 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.06 -0.08 0.03 0.09 -0.05 -0.05 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.11 -0.11 -0.09 22 6 -0.19 -0.02 0.05 0.16 0.07 -0.06 -0.01 -0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.02 0.08 0.04 0.00 0.11 0.02 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 26 6 0.03 -0.02 0.04 -0.02 -0.03 -0.05 0.00 0.00 0.00 27 6 -0.01 -0.07 -0.09 0.04 -0.10 0.03 -0.00 0.00 -0.00 28 6 0.06 -0.00 0.05 -0.06 -0.02 -0.05 0.00 0.00 0.00 29 6 0.01 -0.07 -0.11 0.02 -0.11 0.05 -0.00 0.00 -0.00 30 6 -0.02 0.05 0.03 0.01 0.07 0.01 -0.00 -0.00 0.00 31 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 0.00 0.00 -0.00 32 1 0.05 -0.02 0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 33 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.02 0.00 34 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.01 35 1 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.00 -0.00 -0.00 36 1 -0.02 0.05 0.06 0.01 -0.05 -0.06 -0.00 0.01 0.01 37 1 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.00 -0.01 -0.01 38 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 39 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.00 41 1 -0.02 0.05 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 42 1 -0.02 -0.02 -0.01 0.02 0.03 0.02 0.52 0.62 0.53 43 1 -0.29 -0.14 0.13 0.30 -0.04 -0.16 -0.01 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.10 0.09 45 1 -0.03 -0.02 0.05 0.00 0.16 0.01 -0.00 -0.00 0.00 46 1 -0.10 0.53 0.12 -0.02 0.47 0.20 -0.00 -0.00 -0.00 47 1 0.10 0.02 0.00 -0.12 0.16 0.06 0.00 -0.00 -0.00 48 1 -0.02 0.65 0.13 -0.15 0.57 0.27 0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 929.2731 931.5204 939.0245 Red. masses -- 1.4167 5.0762 2.3355 Frc consts -- 0.7208 2.5952 1.2133 IR Inten -- 6.0421 3.6599 10.9593 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.02 -0.01 -0.00 0.02 0.08 0.04 -0.12 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.01 -0.14 0.01 -0.22 -0.01 0.00 -0.02 7 7 0.03 0.02 0.01 -0.00 -0.00 0.01 0.03 0.01 -0.06 8 7 0.01 0.02 0.02 0.01 -0.00 0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.01 -0.00 -0.00 0.04 -0.01 0.01 -0.12 -0.03 -0.03 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.02 -0.02 -0.01 12 6 -0.01 -0.01 0.03 0.01 0.02 -0.05 -0.11 -0.04 0.20 13 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 0.01 -0.00 14 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.01 0.04 15 6 0.00 -0.00 0.00 -0.03 0.00 -0.06 0.00 -0.02 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 18 6 0.00 0.00 -0.00 -0.16 -0.06 0.09 -0.02 -0.01 0.01 19 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.04 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.03 21 6 0.02 0.02 0.01 -0.01 0.00 0.01 0.03 -0.00 -0.03 22 6 -0.01 -0.00 -0.01 0.33 0.04 0.25 0.03 0.00 0.02 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.07 -0.01 0.03 -0.01 -0.00 0.00 25 6 -0.10 -0.11 -0.09 -0.01 -0.02 -0.02 0.01 0.02 0.03 26 6 -0.00 0.00 -0.00 0.04 -0.02 0.06 0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.00 0.00 -0.01 28 6 -0.00 0.00 -0.00 0.10 -0.03 0.08 0.01 -0.00 0.01 29 6 -0.00 -0.00 0.00 0.00 0.04 -0.13 0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 0.01 -0.10 -0.08 0.04 -0.09 -0.03 33 1 -0.01 0.00 -0.06 0.00 0.02 0.09 -0.07 0.01 -0.46 34 1 0.06 0.03 0.07 -0.08 -0.04 -0.11 0.40 0.27 0.52 35 1 -0.00 0.01 0.00 -0.04 -0.11 -0.12 -0.05 0.01 -0.03 36 1 -0.00 0.01 0.00 -0.06 0.11 0.21 -0.04 0.14 0.15 37 1 -0.00 -0.00 -0.01 -0.09 -0.00 0.06 -0.05 -0.05 -0.06 38 1 0.01 0.00 -0.02 -0.05 -0.01 0.05 0.11 0.05 -0.13 39 1 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.06 40 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.07 0.02 0.02 41 1 0.01 0.01 0.00 -0.03 0.03 0.00 0.07 0.05 0.02 42 1 -0.08 -0.12 -0.10 -0.03 -0.00 0.00 0.09 -0.03 -0.02 43 1 -0.02 -0.00 -0.00 0.62 0.09 0.04 0.05 0.02 0.00 44 1 0.53 0.61 0.52 0.10 0.09 0.08 -0.16 -0.10 -0.06 45 1 -0.00 -0.00 -0.00 0.08 0.01 0.08 0.01 -0.00 0.01 46 1 0.00 -0.00 0.00 -0.04 0.02 -0.05 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.15 0.09 0.03 0.02 0.01 0.00 48 1 -0.00 -0.00 0.00 0.09 0.08 -0.12 0.01 0.01 -0.01 67 68 69 A A A Frequencies -- 982.8589 988.0889 995.4511 Red. masses -- 3.0357 2.5419 1.8760 Frc consts -- 1.7278 1.4622 1.0953 IR Inten -- 8.5536 16.0381 23.8245 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 2 9 0.00 0.00 0.01 0.00 -0.00 0.00 0.02 -0.00 0.04 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.02 4 8 0.02 0.01 -0.04 0.00 -0.01 0.01 0.01 0.01 -0.02 5 7 -0.04 0.03 0.05 -0.04 -0.03 0.05 0.01 0.02 -0.01 6 7 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.01 7 7 -0.08 0.06 0.01 -0.08 0.07 0.02 0.02 -0.02 -0.01 8 7 0.18 -0.11 -0.06 0.16 -0.09 -0.06 -0.03 0.02 0.02 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.08 -0.14 0.01 -0.06 0.09 -0.00 0.05 -0.08 0.01 11 6 -0.04 -0.05 -0.07 0.02 0.03 0.04 -0.03 -0.07 -0.04 12 6 -0.03 0.02 0.02 0.01 -0.04 0.03 -0.02 0.02 -0.01 13 6 0.02 0.03 0.01 -0.01 -0.00 -0.01 0.04 0.05 -0.01 14 6 -0.01 0.10 0.05 0.01 -0.06 -0.02 0.00 0.08 0.04 15 6 -0.04 0.02 -0.05 0.02 -0.01 0.03 -0.03 0.01 -0.04 16 6 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.02 0.01 -0.02 17 6 -0.02 0.07 0.01 0.02 -0.10 -0.02 0.01 -0.09 -0.03 18 6 0.03 0.01 0.00 -0.02 -0.00 -0.00 0.03 0.00 0.00 19 6 -0.02 0.01 0.01 0.01 -0.01 -0.03 -0.03 -0.01 -0.09 20 6 -0.00 -0.06 -0.03 -0.00 0.07 0.04 -0.02 0.03 0.10 21 6 -0.02 -0.07 0.10 0.00 -0.06 0.07 -0.01 0.01 -0.01 22 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 24 6 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.01 25 6 -0.01 0.10 -0.11 -0.03 0.11 -0.10 0.01 -0.03 0.03 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.02 -0.00 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.02 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.05 -0.21 -0.16 0.03 0.12 0.09 -0.03 -0.25 -0.15 33 1 -0.06 0.10 0.01 0.02 -0.07 -0.04 -0.03 0.05 -0.01 34 1 0.02 0.10 0.08 0.07 -0.11 0.02 -0.02 0.08 0.01 35 1 0.03 -0.11 -0.02 -0.03 0.07 0.01 0.01 -0.12 -0.06 36 1 -0.02 -0.05 0.12 0.00 0.05 -0.05 -0.03 -0.00 0.16 37 1 -0.04 0.19 0.34 0.02 -0.12 -0.21 -0.06 0.13 0.27 38 1 -0.15 0.01 0.22 0.05 -0.02 -0.14 -0.10 0.00 0.10 39 1 0.10 -0.47 -0.08 -0.17 0.63 0.08 -0.29 0.56 -0.08 40 1 -0.03 -0.06 -0.02 -0.02 0.08 -0.02 -0.22 0.07 -0.23 41 1 -0.11 0.34 0.06 0.12 -0.42 -0.05 0.03 -0.34 0.04 42 1 -0.19 0.07 0.10 -0.20 0.08 0.06 0.05 -0.02 0.00 43 1 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.02 44 1 -0.12 0.17 -0.03 -0.13 0.17 -0.04 0.03 -0.04 0.02 45 1 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.02 0.12 0.04 46 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.03 0.01 47 1 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.14 -0.05 48 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.03 0.01 70 71 72 A A A Frequencies -- 996.4627 1002.1341 1014.8986 Red. masses -- 1.3499 2.2166 1.3452 Frc consts -- 0.7897 1.3115 0.8163 IR Inten -- 0.8767 33.9727 0.3625 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.03 -0.00 0.06 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.01 -0.01 0.00 0.02 0.03 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.01 -0.01 0.02 0.07 0.02 0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.03 -0.03 0.01 -0.00 -0.00 -0.00 13 6 0.01 0.01 -0.00 0.05 0.01 -0.04 0.00 0.00 0.00 14 6 -0.00 0.01 0.01 -0.02 -0.06 -0.04 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.01 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 0.00 0.00 -0.00 17 6 0.00 -0.01 -0.00 -0.03 0.06 -0.01 0.00 -0.00 -0.00 18 6 0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.01 -0.00 -0.01 -0.04 0.03 -0.16 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.02 -0.01 -0.07 0.17 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 24 6 0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 26 6 -0.02 0.11 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.02 27 6 -0.00 0.02 0.01 0.00 -0.00 0.00 0.01 -0.12 -0.04 28 6 0.02 -0.11 -0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 29 6 0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.10 0.04 30 6 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.00 -0.03 -0.02 -0.00 0.27 0.12 -0.00 0.00 0.00 33 1 -0.01 0.01 -0.00 -0.02 -0.02 -0.14 -0.00 -0.00 -0.00 34 1 -0.00 0.01 0.00 0.10 -0.02 0.06 0.00 -0.00 0.00 35 1 0.00 -0.01 -0.00 0.02 0.09 0.07 0.00 -0.00 -0.00 36 1 -0.00 -0.00 0.02 0.04 -0.06 -0.18 0.00 -0.00 -0.00 37 1 -0.01 0.02 0.04 0.08 -0.06 -0.15 0.00 0.00 0.00 38 1 -0.02 0.00 0.02 0.07 0.00 0.00 0.00 -0.00 0.00 39 1 -0.04 0.07 -0.02 -0.17 -0.41 -0.32 0.00 0.00 0.00 40 1 -0.04 0.01 -0.04 -0.31 -0.02 -0.43 -0.00 -0.00 0.00 41 1 0.00 -0.04 0.01 -0.12 0.17 0.24 -0.00 -0.00 -0.00 42 1 0.01 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 1 -0.00 -0.02 -0.01 0.03 0.01 -0.01 0.01 -0.01 -0.01 44 1 0.00 -0.01 0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 45 1 0.06 -0.60 -0.21 0.00 0.02 0.01 0.03 -0.12 -0.03 46 1 0.02 -0.12 -0.04 0.00 0.00 0.00 -0.08 0.70 0.19 47 1 -0.09 0.67 0.23 0.02 -0.02 0.00 -0.01 0.12 0.02 48 1 -0.02 0.12 0.04 0.00 0.00 -0.02 0.09 -0.60 -0.19 73 74 75 A A A Frequencies -- 1021.8695 1037.2373 1049.6504 Red. masses -- 2.4581 2.8903 2.3301 Frc consts -- 1.5123 1.8321 1.5126 IR Inten -- 30.9482 8.4526 66.2500 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.03 0.03 -0.07 5 7 0.01 0.04 0.03 -0.00 0.00 0.01 0.01 -0.03 -0.00 6 7 -0.01 -0.00 -0.00 -0.03 -0.00 -0.04 0.02 0.02 -0.09 7 7 0.03 0.01 -0.06 0.01 0.00 -0.01 -0.04 -0.00 0.05 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.09 0.05 0.02 0.01 0.01 -0.04 0.08 0.11 11 6 0.02 0.08 0.00 0.01 0.02 0.01 -0.05 -0.03 0.15 12 6 -0.12 -0.06 -0.00 -0.02 -0.02 -0.00 -0.01 -0.04 -0.03 13 6 0.09 0.07 0.03 0.02 0.00 0.00 0.01 -0.02 0.00 14 6 -0.08 -0.02 -0.06 0.00 -0.01 -0.01 -0.02 0.04 -0.13 15 6 0.03 0.01 0.05 -0.01 -0.00 0.01 0.08 0.01 0.12 16 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 18 6 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 19 6 -0.07 -0.04 0.09 -0.01 -0.00 0.01 -0.00 0.00 -0.01 20 6 -0.03 0.03 -0.11 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 21 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.03 22 6 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.05 0.18 -0.01 0.00 -0.01 27 6 0.01 -0.00 0.01 -0.11 0.05 -0.15 0.00 0.00 0.00 28 6 0.03 -0.00 0.02 -0.12 0.04 -0.16 -0.00 -0.00 0.00 29 6 -0.00 0.01 -0.03 0.07 -0.06 0.18 -0.00 -0.00 0.00 30 6 -0.01 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.01 0.36 0.12 -0.02 0.07 0.01 -0.03 -0.41 -0.05 33 1 -0.13 0.07 -0.34 -0.02 -0.00 -0.07 0.01 -0.12 -0.10 34 1 0.23 0.07 0.18 0.05 -0.02 0.02 0.03 -0.07 -0.03 35 1 0.13 0.06 0.16 -0.00 -0.00 -0.01 0.12 -0.42 -0.25 36 1 0.11 -0.30 -0.39 0.00 0.00 -0.01 0.01 -0.37 -0.07 37 1 0.16 0.14 0.12 0.00 -0.02 -0.04 -0.06 0.20 0.43 38 1 -0.10 -0.01 0.14 0.01 -0.00 -0.01 0.04 0.03 -0.10 39 1 -0.04 0.24 0.05 -0.01 -0.00 -0.01 0.02 -0.08 -0.02 40 1 -0.05 0.00 0.12 -0.02 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.01 -0.06 -0.13 -0.00 0.00 -0.02 -0.06 0.01 0.01 42 1 0.03 -0.01 0.02 0.00 0.00 0.00 0.05 -0.00 -0.03 43 1 0.04 0.01 -0.03 -0.05 -0.02 0.09 -0.11 -0.04 0.10 44 1 -0.06 0.01 0.04 -0.02 0.01 0.01 0.06 -0.01 -0.05 45 1 -0.01 0.01 -0.01 0.41 -0.02 0.20 -0.04 -0.01 -0.01 46 1 0.00 -0.01 0.02 0.07 0.09 -0.46 0.00 -0.01 0.01 47 1 0.02 -0.01 0.03 0.04 0.15 -0.40 -0.01 -0.00 0.01 48 1 -0.02 0.01 -0.03 0.37 0.03 0.23 -0.02 0.00 0.00 76 77 78 A A A Frequencies -- 1064.4053 1080.9106 1093.0664 Red. masses -- 3.6341 2.5877 2.3815 Frc consts -- 2.4259 1.7814 1.6765 IR Inten -- 36.4780 54.6153 65.1909 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.02 -0.00 -0.02 -0.04 -0.02 0.03 -0.00 0.01 -0.02 5 7 0.06 -0.01 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.01 6 7 0.00 -0.00 0.03 -0.04 -0.00 -0.04 0.06 -0.01 0.15 7 7 -0.18 -0.07 0.28 -0.05 -0.01 0.07 -0.01 0.00 0.01 8 7 0.01 0.03 -0.05 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.12 -0.04 0.07 0.12 0.02 -0.01 0.12 0.09 11 6 0.04 0.04 -0.03 -0.05 -0.02 -0.00 0.01 -0.07 0.01 12 6 -0.04 0.08 0.01 -0.09 -0.04 -0.01 -0.03 -0.04 -0.03 13 6 -0.05 0.02 0.00 0.14 0.01 -0.00 0.08 -0.01 0.01 14 6 -0.04 -0.01 0.00 0.09 -0.03 0.03 0.00 0.02 0.02 15 6 0.01 -0.01 0.01 -0.07 -0.00 -0.06 -0.03 0.02 -0.12 16 6 -0.00 -0.01 0.01 0.01 0.01 -0.05 0.00 0.01 -0.02 17 6 0.01 -0.02 -0.00 -0.02 0.00 0.02 -0.01 0.01 0.00 18 6 -0.04 -0.01 -0.00 0.08 0.01 0.00 -0.07 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.09 -0.03 0.06 -0.04 -0.01 0.02 20 6 0.01 0.00 0.02 -0.01 0.01 -0.07 -0.01 0.00 -0.03 21 6 0.16 -0.02 -0.15 0.07 -0.01 -0.07 0.02 -0.00 -0.02 22 6 0.00 0.00 -0.01 0.02 0.00 0.03 -0.04 0.00 -0.07 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.08 0.02 -0.04 -0.09 -0.03 0.05 25 6 -0.05 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.03 0.00 0.01 29 6 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.02 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.08 0.18 0.08 -0.18 0.02 -0.10 0.21 -0.25 0.08 33 1 -0.04 0.09 0.05 -0.09 0.03 -0.27 -0.02 -0.06 -0.14 34 1 -0.16 0.37 0.10 0.16 -0.07 0.06 0.08 -0.13 -0.04 35 1 0.05 0.10 0.13 -0.14 0.01 -0.13 0.01 -0.01 0.02 36 1 0.05 -0.08 -0.17 -0.09 0.30 0.30 -0.01 0.00 0.04 37 1 0.09 0.05 0.01 -0.12 -0.20 -0.24 -0.01 0.03 0.06 38 1 -0.11 -0.01 0.15 0.10 -0.01 -0.12 0.11 0.02 -0.17 39 1 0.00 0.09 0.03 -0.11 -0.08 -0.09 -0.05 -0.07 -0.07 40 1 0.04 0.02 0.00 -0.11 -0.04 0.05 -0.06 -0.02 0.01 41 1 0.02 -0.02 0.02 0.12 0.06 -0.11 0.01 0.02 -0.04 42 1 0.36 -0.17 -0.16 0.19 -0.08 -0.06 0.04 -0.01 -0.02 43 1 0.11 0.03 -0.10 -0.26 -0.08 0.26 0.50 0.16 -0.53 44 1 0.37 -0.10 -0.24 0.09 -0.02 -0.08 0.02 -0.00 -0.02 45 1 0.08 0.01 0.03 -0.17 -0.02 -0.05 0.25 0.04 0.05 46 1 0.01 0.02 -0.06 -0.03 -0.04 0.13 0.01 0.03 -0.10 47 1 0.03 0.01 -0.03 -0.07 -0.02 0.05 0.04 0.00 -0.00 48 1 0.05 0.01 -0.00 -0.11 -0.03 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1125.4096 1137.7255 1145.7076 Red. masses -- 1.7007 1.6859 1.4400 Frc consts -- 1.2691 1.2858 1.1137 IR Inten -- 31.4037 20.9995 17.2844 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.01 -0.01 0.04 0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.01 0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 6 7 0.05 0.01 -0.02 -0.05 -0.01 0.00 -0.04 -0.01 -0.03 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.04 -0.09 -0.05 0.06 0.03 -0.02 0.03 0.01 11 6 -0.05 0.01 0.02 0.11 -0.08 -0.08 0.07 -0.04 -0.05 12 6 0.03 0.03 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 13 6 0.02 0.02 -0.07 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 14 6 0.01 0.01 -0.02 -0.09 0.02 0.05 -0.05 0.01 0.03 15 6 0.05 -0.01 0.06 -0.01 0.01 0.00 -0.01 0.01 0.02 16 6 0.01 0.01 -0.06 0.00 0.01 -0.02 0.00 0.00 -0.00 17 6 -0.08 -0.02 0.03 -0.03 -0.00 0.00 -0.01 0.00 -0.00 18 6 -0.02 -0.00 0.00 -0.00 0.00 -0.03 0.01 0.00 0.00 19 6 -0.06 -0.02 0.05 -0.02 -0.01 0.01 -0.00 -0.00 0.00 20 6 0.06 0.01 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 21 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.03 -0.00 -0.01 0.04 0.01 0.02 0.01 -0.00 0.02 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.02 -0.00 0.01 -0.03 0.05 0.00 0.01 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.02 -0.01 0.03 0.04 0.02 -0.05 27 6 -0.01 0.00 -0.01 0.05 0.00 0.01 -0.06 -0.01 0.01 28 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.07 -0.01 -0.01 29 6 0.01 0.01 -0.02 -0.03 -0.02 0.04 0.04 0.02 -0.03 30 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.03 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.17 0.01 -0.08 0.29 -0.15 0.03 0.13 -0.07 -0.01 33 1 0.03 0.01 0.08 0.03 -0.05 -0.01 0.01 -0.02 -0.01 34 1 -0.05 0.06 0.02 -0.02 -0.04 -0.03 -0.00 -0.02 -0.02 35 1 -0.02 -0.08 -0.09 0.10 0.17 0.30 0.06 0.10 0.17 36 1 -0.01 -0.01 0.05 0.07 -0.13 -0.22 0.04 -0.07 -0.13 37 1 -0.05 -0.01 0.02 0.15 0.14 0.12 0.09 0.08 0.06 38 1 -0.03 -0.00 0.08 0.12 0.01 -0.14 0.06 0.00 -0.08 39 1 -0.30 -0.05 -0.19 -0.13 -0.05 -0.11 -0.05 -0.02 -0.04 40 1 0.09 -0.02 0.19 0.04 -0.01 0.07 0.02 -0.00 0.02 41 1 0.75 0.20 -0.20 0.29 0.08 -0.08 0.11 0.03 -0.03 42 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 43 1 0.11 0.04 -0.13 -0.18 -0.08 0.20 -0.09 -0.03 0.10 44 1 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 45 1 0.08 0.01 0.01 -0.27 -0.04 0.02 0.32 0.04 -0.04 46 1 -0.00 0.01 -0.03 0.18 0.08 -0.19 -0.34 -0.17 0.42 47 1 -0.00 -0.01 0.02 0.17 0.08 -0.19 -0.27 -0.12 0.27 48 1 0.06 0.01 -0.01 -0.30 -0.05 0.02 0.46 0.06 -0.01 82 83 84 A A A Frequencies -- 1152.9775 1177.1222 1187.5190 Red. masses -- 2.6492 1.7432 1.5894 Frc consts -- 2.0749 1.4231 1.3206 IR Inten -- 42.5376 73.4838 55.9928 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.01 0.00 -0.02 0.03 -0.01 0.07 -0.01 0.00 -0.02 3 9 -0.02 -0.00 -0.01 0.07 0.01 0.03 -0.01 -0.00 -0.00 4 8 -0.05 -0.03 0.08 0.00 0.00 -0.00 -0.01 -0.01 0.02 5 7 -0.02 0.01 0.03 -0.01 0.01 0.01 -0.05 0.03 0.05 6 7 0.09 0.03 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.02 7 7 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.04 8 7 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.05 0.03 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.04 0.08 -0.13 0.01 0.00 0.02 0.03 0.01 -0.04 11 6 -0.03 -0.12 -0.11 -0.00 -0.01 -0.02 0.02 0.00 0.05 12 6 -0.03 0.00 0.04 -0.00 -0.01 -0.00 0.01 -0.02 0.02 13 6 0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.06 -0.01 -0.01 14 6 -0.04 0.03 0.08 -0.00 -0.00 0.01 0.00 0.01 -0.03 15 6 0.10 0.02 0.17 0.01 0.00 0.01 -0.02 -0.00 -0.05 16 6 0.01 -0.00 0.02 -0.10 -0.00 -0.10 0.00 -0.00 0.03 17 6 0.03 0.00 0.02 0.04 0.00 0.01 -0.02 -0.00 -0.01 18 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.01 0.00 0.00 -0.03 0.01 -0.07 0.03 0.01 -0.00 20 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.01 0.02 0.00 0.02 21 6 0.04 -0.01 -0.03 0.00 -0.01 0.01 0.01 -0.05 0.05 22 6 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 23 6 0.03 0.00 0.01 -0.09 -0.00 -0.08 0.01 0.00 0.01 24 6 -0.05 -0.02 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.01 25 6 -0.01 0.02 -0.00 0.01 0.01 -0.02 0.03 0.05 -0.10 26 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.40 -0.11 -0.42 -0.06 0.02 -0.05 0.12 -0.01 0.14 33 1 -0.10 0.26 -0.03 -0.02 0.05 -0.02 -0.08 0.25 0.07 34 1 0.15 -0.21 0.00 0.03 -0.08 -0.02 0.18 -0.35 -0.06 35 1 0.00 0.15 0.18 -0.01 0.03 0.02 0.04 -0.10 -0.06 36 1 0.01 0.01 -0.03 0.00 0.02 0.00 0.00 -0.07 0.00 37 1 0.04 0.05 0.03 0.01 -0.01 -0.01 -0.01 0.04 0.07 38 1 0.10 -0.02 -0.14 -0.01 -0.00 -0.01 -0.06 -0.01 0.07 39 1 0.15 -0.00 0.14 0.17 0.02 0.14 -0.04 -0.00 -0.04 40 1 -0.15 -0.00 -0.15 0.67 0.02 0.58 -0.01 0.01 -0.04 41 1 -0.28 -0.07 0.08 -0.22 -0.06 0.07 0.15 0.03 -0.01 42 1 0.18 -0.13 -0.03 0.11 -0.09 0.01 0.53 -0.49 0.05 43 1 0.09 0.02 -0.11 0.01 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.04 0.03 0.01 0.05 -0.01 -0.04 0.23 -0.02 -0.21 45 1 0.06 0.00 0.02 0.01 0.00 0.00 -0.03 -0.00 -0.00 46 1 0.06 0.04 -0.13 0.00 0.00 -0.01 -0.02 -0.01 0.03 47 1 0.04 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 48 1 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1190.0725 1204.1818 1222.6149 Red. masses -- 1.9358 1.1729 2.8021 Frc consts -- 1.6153 1.0021 2.4678 IR Inten -- 7.1418 5.9532 35.8100 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.05 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.03 0.00 0.00 -0.00 0.03 0.01 -0.05 5 7 -0.00 0.03 -0.07 -0.00 -0.00 0.00 0.02 0.01 0.01 6 7 0.02 0.01 -0.02 -0.01 -0.00 -0.00 0.03 0.01 -0.03 7 7 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 8 7 -0.05 -0.01 0.07 0.00 0.00 -0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 10 6 -0.05 -0.02 0.07 0.00 0.00 0.01 0.11 0.01 0.22 11 6 -0.03 0.02 -0.06 0.01 0.00 0.00 -0.05 0.03 -0.08 12 6 0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.04 -0.04 -0.07 13 6 0.07 0.01 0.01 -0.01 -0.00 0.00 -0.15 -0.05 0.06 14 6 0.00 -0.02 0.03 -0.00 -0.00 -0.00 0.01 -0.04 0.05 15 6 0.03 -0.00 0.05 -0.01 -0.00 -0.00 0.01 0.01 0.04 16 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.03 -0.03 0.11 17 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.10 18 6 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.01 19 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.08 0.02 -0.03 20 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.04 0.00 0.04 21 6 -0.08 -0.03 0.12 0.00 -0.00 -0.00 0.01 0.01 -0.02 22 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 23 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 24 6 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 25 6 0.07 0.02 -0.10 -0.00 0.00 0.00 0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.04 0.00 0.02 -0.01 0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.01 -0.04 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 0.07 0.02 -0.03 -0.01 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.13 0.01 -0.14 0.02 0.00 0.01 -0.26 -0.00 -0.28 33 1 0.16 -0.44 -0.06 -0.01 0.01 0.00 -0.10 0.13 -0.02 34 1 -0.14 0.28 0.07 0.01 -0.02 -0.01 0.09 -0.10 -0.05 35 1 -0.05 0.11 0.06 0.00 0.00 0.00 -0.09 0.18 0.09 36 1 -0.00 0.09 0.00 0.00 -0.00 -0.00 -0.01 0.17 0.02 37 1 0.01 -0.06 -0.11 0.00 0.00 0.00 0.02 -0.10 -0.15 38 1 0.06 0.01 -0.08 -0.00 0.00 0.00 -0.01 0.01 0.04 39 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.36 -0.03 -0.43 40 1 -0.13 -0.01 -0.08 0.01 0.00 0.00 0.24 0.02 0.11 41 1 -0.10 -0.02 -0.00 0.02 0.00 -0.00 0.36 0.09 -0.06 42 1 0.09 -0.19 0.12 0.01 -0.00 -0.00 -0.03 0.04 -0.02 43 1 0.01 0.00 -0.01 -0.06 -0.02 0.06 0.07 0.02 -0.08 44 1 0.51 -0.15 -0.36 -0.01 0.00 0.01 0.01 -0.01 0.00 45 1 0.04 0.00 0.00 0.43 0.03 0.04 -0.02 0.00 -0.01 46 1 0.02 0.01 -0.04 0.17 0.12 -0.31 0.02 0.01 -0.03 47 1 -0.01 -0.01 0.02 -0.32 -0.21 0.50 0.02 0.01 -0.03 48 1 -0.01 0.00 -0.01 -0.50 -0.05 -0.06 0.03 0.00 0.00 88 89 90 A A A Frequencies -- 1240.6344 1244.3430 1250.9849 Red. masses -- 3.7565 1.8526 1.7391 Frc consts -- 3.4066 1.6901 1.6036 IR Inten -- 33.6127 21.3727 49.0573 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.02 -0.00 0.02 -0.03 -0.01 0.04 5 7 -0.00 0.00 0.01 0.02 -0.01 -0.01 0.05 -0.03 -0.01 6 7 0.04 0.01 0.02 -0.04 -0.00 -0.03 0.01 -0.00 0.02 7 7 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.03 0.05 -0.02 8 7 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.05 0.08 9 7 -0.12 -0.03 0.05 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 -0.00 -0.01 0.02 0.03 0.02 -0.04 0.09 0.04 -0.08 11 6 -0.03 0.01 -0.01 0.04 -0.03 0.01 0.01 -0.06 0.04 12 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.01 0.01 13 6 0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.05 -0.01 -0.01 14 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.04 -0.03 15 6 0.02 0.00 -0.00 -0.02 0.00 0.01 -0.01 0.01 -0.03 16 6 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.04 17 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 18 6 -0.02 0.00 -0.05 -0.01 -0.01 0.07 0.01 0.00 -0.02 19 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 22 6 0.06 0.02 -0.05 -0.10 -0.03 0.08 0.04 0.01 -0.03 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 24 6 -0.10 -0.02 0.02 0.15 0.04 -0.06 -0.05 -0.01 0.02 25 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 26 6 -0.07 -0.05 0.12 -0.01 -0.01 0.01 0.00 -0.00 0.00 27 6 -0.13 -0.02 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.01 28 6 0.10 0.02 -0.02 -0.03 0.01 -0.03 0.01 -0.00 0.01 29 6 0.09 0.03 -0.05 -0.01 -0.02 0.04 0.01 0.01 -0.02 30 6 0.32 0.10 -0.16 0.08 0.02 -0.02 -0.01 -0.00 -0.00 31 6 -0.05 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.03 -0.02 -0.04 0.07 -0.00 -0.06 0.16 0.10 33 1 -0.01 0.02 0.01 0.00 -0.02 -0.03 -0.06 0.08 -0.04 34 1 0.01 -0.04 -0.02 0.00 0.09 0.05 0.05 0.14 0.11 35 1 -0.03 0.02 -0.01 0.04 -0.03 0.01 0.05 -0.12 -0.07 36 1 -0.00 0.04 0.02 0.00 -0.05 -0.02 -0.01 -0.07 0.06 37 1 -0.02 -0.03 -0.03 0.02 0.05 0.06 -0.03 0.06 0.11 38 1 -0.03 0.00 0.04 0.06 0.00 -0.08 0.11 0.00 -0.14 39 1 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 -0.05 -0.00 -0.06 40 1 -0.00 -0.00 -0.00 0.04 0.00 0.02 0.11 0.01 0.07 41 1 0.00 0.00 -0.00 0.02 0.00 0.01 0.03 0.00 0.02 42 1 0.03 -0.03 -0.00 -0.13 0.11 0.01 -0.42 0.37 -0.00 43 1 -0.25 -0.09 0.22 0.53 0.16 -0.45 -0.18 -0.06 0.15 44 1 -0.04 0.02 0.02 0.15 -0.06 -0.08 0.49 -0.20 -0.28 45 1 -0.48 -0.09 0.11 -0.37 -0.03 -0.01 0.09 0.00 0.01 46 1 -0.41 -0.17 0.38 -0.13 -0.07 0.19 0.03 0.02 -0.04 47 1 0.08 -0.01 0.05 -0.10 -0.04 0.07 0.04 0.01 -0.02 48 1 -0.09 0.01 -0.08 -0.30 -0.05 0.02 0.09 0.02 -0.01 91 92 93 A A A Frequencies -- 1272.5672 1285.4325 1322.6339 Red. masses -- 1.7101 1.7501 2.3851 Frc consts -- 1.6316 1.7038 2.4583 IR Inten -- 33.6579 16.6226 7.4408 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.03 0.00 -0.00 0.02 -0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 4 8 0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 5 7 0.01 -0.06 0.07 0.00 0.04 -0.04 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.06 -0.01 -0.03 7 7 -0.01 0.06 -0.05 0.00 -0.03 0.03 0.00 0.00 -0.00 8 7 -0.02 -0.02 0.05 0.01 0.01 -0.02 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 10 6 -0.05 -0.04 0.06 0.09 0.03 0.06 -0.01 -0.00 -0.00 11 6 -0.01 0.06 -0.03 0.01 -0.05 -0.00 0.02 0.01 0.01 12 6 -0.02 0.05 -0.01 -0.00 -0.05 -0.02 0.00 0.01 0.00 13 6 0.00 0.01 -0.04 -0.11 -0.01 -0.09 0.00 0.00 0.00 14 6 -0.00 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.00 -0.00 15 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.01 16 6 0.05 0.02 -0.07 0.04 0.02 -0.06 0.00 -0.00 0.00 17 6 -0.02 -0.01 0.01 -0.05 -0.01 -0.02 0.00 -0.00 0.00 18 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.10 0.01 0.08 19 6 -0.02 -0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.00 -0.00 21 6 0.06 -0.01 -0.05 -0.03 0.01 0.03 0.00 -0.00 -0.00 22 6 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.07 23 6 -0.03 -0.01 0.04 -0.05 -0.02 0.07 0.00 0.00 -0.00 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.06 -0.07 0.23 25 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.00 -0.03 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.04 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.04 -0.09 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 0.00 -0.05 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.01 0.04 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 32 1 0.09 -0.23 -0.09 -0.15 0.25 0.03 0.04 -0.02 0.00 33 1 -0.11 0.32 0.08 0.03 -0.13 -0.06 0.01 -0.01 -0.01 34 1 0.08 -0.33 -0.15 -0.01 0.17 0.08 -0.01 -0.01 -0.01 35 1 -0.04 0.09 0.05 0.02 -0.03 -0.02 0.02 0.00 0.02 36 1 0.01 0.06 -0.06 -0.01 -0.01 0.06 -0.00 -0.01 -0.01 37 1 0.03 -0.06 -0.10 -0.02 0.03 0.06 0.02 0.01 0.00 38 1 -0.15 -0.01 0.17 0.06 -0.00 -0.15 -0.01 -0.00 0.01 39 1 0.31 0.02 0.33 0.51 0.03 0.53 -0.01 0.00 -0.00 40 1 -0.17 -0.01 -0.14 -0.14 0.00 -0.17 -0.00 -0.00 0.00 41 1 0.12 0.03 -0.04 0.35 0.08 -0.07 -0.01 -0.00 0.00 42 1 -0.22 0.24 -0.05 0.07 -0.08 0.03 0.00 0.00 -0.00 43 1 0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.06 44 1 0.31 -0.12 -0.18 -0.13 0.04 0.08 0.00 0.00 -0.00 45 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.50 -0.04 -0.06 46 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.24 0.17 -0.44 47 1 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.18 -0.11 0.25 48 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.48 0.07 -0.01 94 95 96 A A A Frequencies -- 1334.2733 1336.3886 1343.0951 Red. masses -- 2.4345 3.0527 4.0617 Frc consts -- 2.5536 3.2122 4.3169 IR Inten -- 6.5023 38.2667 48.7053 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.08 3 9 0.00 0.00 0.00 0.03 0.00 0.01 -0.13 -0.02 -0.02 4 8 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 0.01 -0.03 5 7 -0.00 -0.00 0.01 -0.00 -0.04 0.06 0.00 -0.04 0.04 6 7 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.01 8 7 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 9 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.01 -0.00 0.00 -0.11 -0.05 0.01 -0.02 -0.02 0.12 11 6 0.00 -0.01 -0.00 0.01 -0.10 -0.04 0.01 -0.08 -0.05 12 6 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 0.04 -0.02 13 6 0.00 -0.00 0.02 0.02 -0.04 0.22 -0.06 0.01 -0.12 14 6 0.00 0.01 -0.00 0.03 0.04 -0.03 0.02 0.02 -0.01 15 6 -0.01 -0.00 0.00 0.01 -0.00 0.02 0.00 0.00 0.01 16 6 0.01 0.00 -0.00 0.12 0.03 -0.04 -0.06 0.02 -0.19 17 6 -0.00 0.00 -0.01 -0.04 0.01 -0.11 -0.12 -0.04 0.12 18 6 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 19 6 -0.01 -0.00 -0.01 -0.09 -0.00 -0.09 0.02 -0.00 0.03 20 6 0.01 0.00 -0.01 0.08 0.03 -0.08 0.13 0.02 0.04 21 6 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.02 0.00 -0.02 22 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 23 6 -0.01 -0.00 0.01 -0.09 -0.04 0.14 0.30 0.06 -0.03 24 6 0.02 -0.02 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 26 6 -0.14 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 27 6 0.06 0.05 -0.12 -0.01 -0.00 0.01 0.00 -0.00 0.00 28 6 0.02 0.03 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.07 0.00 -0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 30 6 0.11 -0.06 0.22 -0.01 0.01 -0.02 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.08 0.05 -0.17 0.68 0.26 -0.13 0.54 0.18 33 1 -0.01 0.02 0.01 -0.06 0.19 0.13 0.01 -0.01 -0.01 34 1 -0.00 -0.00 -0.01 -0.04 -0.00 -0.04 -0.04 -0.12 -0.11 35 1 0.01 -0.01 -0.01 0.04 -0.06 -0.07 0.01 -0.00 -0.03 36 1 -0.01 -0.00 0.02 -0.04 -0.04 0.16 -0.03 0.01 0.13 37 1 -0.01 0.01 0.02 -0.09 0.06 0.15 -0.07 0.03 0.11 38 1 0.01 0.00 -0.02 0.17 0.03 -0.23 0.01 0.01 -0.01 39 1 -0.00 0.00 -0.01 -0.03 0.01 -0.11 -0.29 -0.07 -0.02 40 1 0.00 0.00 0.00 0.02 0.00 0.02 0.06 0.00 0.05 41 1 -0.01 -0.00 -0.00 -0.09 -0.01 -0.04 -0.41 -0.12 0.23 42 1 0.00 0.00 -0.00 0.02 0.00 -0.02 0.02 0.00 -0.02 43 1 -0.07 -0.02 0.06 0.02 -0.00 -0.01 0.01 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.04 0.04 -0.00 -0.06 0.04 0.01 45 1 0.49 0.06 0.01 -0.07 -0.01 -0.00 -0.02 -0.00 -0.00 46 1 -0.24 -0.13 0.31 0.03 0.02 -0.04 0.01 0.00 -0.01 47 1 0.22 0.15 -0.38 -0.04 -0.02 0.06 -0.01 -0.01 0.01 48 1 -0.46 -0.04 -0.07 0.06 0.01 0.01 0.01 0.00 0.00 97 98 99 A A A Frequencies -- 1347.2284 1356.4855 1366.8624 Red. masses -- 3.6726 2.8388 1.4819 Frc consts -- 3.9274 3.0776 1.6313 IR Inten -- 54.3521 53.6725 16.0769 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.04 0.01 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.00 0.01 0.01 -0.02 -0.01 0.02 0.00 5 7 -0.07 0.16 -0.10 -0.02 -0.01 0.04 0.02 0.06 -0.03 6 7 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.00 0.01 7 7 -0.10 0.11 -0.02 -0.02 0.04 -0.03 0.00 -0.02 0.02 8 7 0.14 0.01 -0.15 0.02 0.01 -0.03 0.00 -0.01 0.01 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 -0.01 -0.01 -0.08 -0.02 0.09 -0.04 -0.02 0.02 11 6 -0.00 0.01 0.00 -0.02 -0.10 -0.08 -0.03 0.03 -0.01 12 6 0.04 -0.06 0.06 0.01 0.02 -0.02 0.03 -0.14 -0.06 13 6 -0.01 -0.01 0.04 0.08 0.03 -0.10 0.02 0.00 -0.03 14 6 0.00 0.00 -0.00 0.04 0.03 -0.03 0.01 -0.00 0.00 15 6 0.00 -0.00 0.00 0.02 -0.00 0.04 0.01 -0.01 0.01 16 6 0.03 0.01 -0.05 -0.07 -0.03 0.10 -0.00 0.00 -0.02 17 6 -0.04 -0.01 -0.01 0.12 0.02 0.05 0.01 -0.00 0.02 18 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.04 -0.00 -0.03 19 6 -0.03 -0.00 -0.03 0.09 -0.00 0.09 -0.00 -0.00 0.02 20 6 0.06 0.01 -0.01 -0.16 -0.04 0.02 -0.01 -0.00 0.00 21 6 -0.03 -0.01 0.04 0.02 -0.01 -0.01 -0.02 0.00 0.02 22 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 23 6 0.03 -0.00 0.04 -0.06 0.01 -0.11 0.02 0.01 -0.02 24 6 0.00 -0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.01 25 6 -0.04 -0.17 0.25 -0.00 -0.03 0.04 0.01 0.00 -0.01 26 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 28 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 29 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.01 30 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.01 0.03 -0.04 0.67 0.35 0.15 -0.10 0.08 33 1 0.01 0.04 -0.07 -0.00 0.02 0.08 -0.25 0.69 0.37 34 1 0.14 -0.40 -0.06 0.01 -0.17 -0.10 0.06 0.32 0.17 35 1 -0.00 -0.01 -0.01 0.01 0.01 -0.05 -0.04 0.01 -0.03 36 1 0.00 -0.01 -0.00 -0.06 0.03 0.19 0.01 0.01 -0.02 37 1 -0.01 -0.00 -0.00 -0.10 0.04 0.17 -0.03 -0.03 -0.02 38 1 -0.01 -0.00 0.03 0.00 0.01 0.01 0.17 0.02 -0.25 39 1 -0.05 -0.01 -0.02 0.04 0.01 -0.04 -0.03 -0.01 -0.00 40 1 0.03 0.00 0.02 -0.13 -0.01 -0.11 -0.03 -0.00 -0.01 41 1 -0.11 -0.03 0.04 0.24 0.07 -0.10 -0.04 -0.01 0.01 42 1 0.08 -0.10 0.03 0.07 -0.05 -0.02 -0.04 0.02 0.03 43 1 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.03 44 1 0.58 -0.45 -0.07 0.10 -0.08 -0.01 -0.02 0.01 0.01 45 1 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.04 -0.00 -0.00 46 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 47 1 -0.01 -0.00 0.01 -0.04 -0.02 0.05 -0.05 -0.03 0.06 48 1 0.01 0.00 0.00 0.03 0.00 0.01 0.04 0.00 0.01 100 101 102 A A A Frequencies -- 1377.7933 1389.6781 1405.5453 Red. masses -- 3.7694 3.0231 1.7914 Frc consts -- 4.2159 3.4398 2.0852 IR Inten -- 26.8332 8.6651 40.5954 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.02 -0.00 -0.02 0.01 0.01 0.01 -0.03 -0.00 5 7 0.00 -0.01 0.03 0.01 -0.16 0.17 0.01 -0.03 0.02 6 7 -0.14 -0.02 -0.08 0.03 0.00 0.03 -0.03 -0.00 -0.03 7 7 -0.01 0.02 -0.02 -0.01 0.10 -0.10 0.02 -0.00 -0.02 8 7 0.00 0.02 -0.03 -0.01 0.13 -0.14 -0.01 0.05 -0.04 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 -0.04 0.03 0.03 -0.02 0.00 0.05 0.08 -0.02 11 6 0.06 0.01 0.03 0.03 0.03 0.05 -0.11 -0.02 -0.10 12 6 0.02 -0.03 -0.04 -0.02 0.03 -0.08 -0.02 -0.01 -0.02 13 6 0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.02 0.03 15 6 -0.02 -0.00 -0.00 -0.02 0.01 -0.04 0.04 -0.01 0.09 16 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 17 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 18 6 0.29 0.03 0.20 -0.06 -0.01 -0.04 0.05 0.01 0.03 19 6 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.02 20 6 -0.03 -0.01 0.00 0.00 -0.00 0.01 0.03 0.01 0.00 21 6 0.01 -0.02 0.01 0.05 -0.10 0.07 0.01 -0.05 0.04 22 6 -0.05 0.00 -0.09 0.02 0.00 0.01 -0.02 -0.00 -0.01 23 6 0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.13 -0.02 -0.02 0.02 0.00 0.00 -0.01 -0.00 0.00 25 6 -0.00 -0.02 0.02 -0.04 -0.03 0.08 -0.04 0.02 0.02 26 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.01 27 6 -0.08 -0.03 0.06 0.02 0.01 -0.01 -0.02 -0.01 0.01 28 6 -0.04 -0.04 0.10 0.01 0.01 -0.02 -0.01 -0.01 0.02 29 6 0.12 0.03 -0.04 -0.03 -0.01 0.01 0.02 0.01 -0.01 30 6 0.02 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.23 0.07 -0.19 -0.18 -0.16 -0.24 0.62 -0.05 0.51 33 1 -0.09 0.26 0.20 0.02 -0.16 0.20 -0.00 -0.05 -0.02 34 1 -0.01 0.16 0.04 -0.15 0.63 0.15 -0.05 0.24 0.09 35 1 0.06 0.02 0.07 0.01 -0.01 0.03 -0.11 -0.03 -0.13 36 1 -0.02 -0.02 -0.00 0.02 -0.01 -0.07 0.05 0.00 -0.00 37 1 0.05 0.03 0.02 0.06 -0.00 -0.05 -0.12 -0.06 -0.04 38 1 0.16 0.02 -0.22 0.17 0.02 -0.23 -0.21 -0.03 0.30 39 1 -0.03 -0.00 -0.02 0.01 0.00 0.02 0.02 -0.01 0.03 40 1 -0.04 -0.00 -0.03 0.01 0.00 0.01 0.04 0.00 0.04 41 1 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.02 42 1 0.04 -0.05 0.01 0.16 -0.20 0.08 -0.04 -0.01 0.05 43 1 0.09 0.05 -0.22 -0.03 -0.01 0.06 0.04 0.01 -0.06 44 1 0.04 -0.03 0.00 0.14 -0.10 -0.02 0.06 -0.02 -0.04 45 1 0.21 0.03 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 46 1 -0.00 0.01 -0.06 -0.00 -0.01 0.02 0.01 0.01 -0.03 47 1 0.29 0.17 -0.39 -0.06 -0.04 0.08 0.04 0.03 -0.07 48 1 -0.22 -0.00 -0.08 0.05 0.00 0.02 -0.05 -0.00 -0.02 103 104 105 A A A Frequencies -- 1406.7275 1422.2265 1435.6255 Red. masses -- 1.2583 2.0891 2.0898 Frc consts -- 1.4671 2.4897 2.5377 IR Inten -- 2.3238 130.0256 56.0741 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.00 0.01 0.04 -0.04 -0.03 0.03 -0.04 -0.02 5 7 0.00 -0.00 0.00 0.03 0.03 -0.06 -0.05 -0.01 0.05 6 7 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 7 7 0.00 -0.00 -0.00 0.08 -0.07 0.00 -0.07 0.08 -0.01 8 7 -0.00 0.00 -0.00 -0.03 0.07 -0.05 0.03 -0.07 0.05 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.02 -0.01 -0.02 -0.07 0.10 0.01 -0.03 0.12 -0.02 11 6 -0.02 0.03 0.00 0.08 -0.04 0.03 0.04 -0.03 0.01 12 6 -0.00 0.01 0.01 0.00 -0.05 -0.00 0.01 -0.06 -0.05 13 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 14 6 0.01 -0.09 -0.11 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 15 6 0.00 -0.01 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.01 17 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 20 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 21 6 0.00 -0.01 0.00 0.03 -0.10 0.09 -0.03 0.11 -0.09 22 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.10 0.08 0.02 0.10 -0.08 -0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.13 -0.12 0.05 -0.35 0.18 -0.21 -0.11 0.06 -0.07 33 1 0.01 -0.02 -0.02 -0.07 0.21 -0.00 -0.01 -0.06 0.29 34 1 -0.01 0.01 0.00 -0.03 0.05 0.03 0.13 0.40 0.21 35 1 0.09 0.50 0.29 0.13 0.03 0.12 0.09 0.02 0.09 36 1 -0.25 0.31 0.37 -0.07 0.02 0.10 -0.06 0.04 0.09 37 1 -0.01 0.13 0.53 0.09 0.06 0.06 0.07 0.04 0.04 38 1 0.05 0.01 -0.07 -0.40 -0.05 0.56 -0.39 -0.05 0.53 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.02 40 1 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.03 41 1 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.05 -0.01 0.02 42 1 -0.01 0.00 0.01 -0.25 0.13 0.10 0.24 -0.12 -0.10 43 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.13 -0.01 -0.12 -0.07 -0.02 0.10 45 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1462.7300 1485.5028 1496.1401 Red. masses -- 3.3550 1.6328 2.1495 Frc consts -- 4.2293 2.1230 2.8349 IR Inten -- 21.6756 44.2617 16.4899 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.00 0.04 3 9 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.02 4 8 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 5 7 -0.00 0.00 0.00 0.01 0.00 -0.03 0.01 -0.00 -0.02 6 7 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 -0.02 0.01 8 7 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 9 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 -0.03 0.02 -0.00 0.01 -0.04 11 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.05 0.05 -0.04 -0.05 0.03 -0.04 13 6 -0.00 -0.00 -0.00 0.01 0.02 -0.06 -0.01 -0.02 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.09 0.00 0.09 -0.13 0.00 -0.14 17 6 -0.00 -0.00 -0.00 -0.06 -0.01 0.00 0.08 0.02 0.00 18 6 0.13 0.02 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.07 -0.02 0.01 0.10 0.02 -0.02 20 6 0.00 0.00 0.00 0.07 0.01 0.02 -0.10 -0.01 -0.04 21 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 22 6 -0.04 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.03 0.01 -0.08 0.05 -0.01 0.13 24 6 -0.10 0.02 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.02 0.01 0.00 26 6 -0.18 -0.06 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.17 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.19 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.15 -0.05 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.01 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.05 0.00 0.04 -0.03 0.04 -0.01 0.04 -0.06 -0.01 33 1 -0.00 0.01 -0.01 0.02 -0.32 0.54 0.02 -0.29 0.47 34 1 -0.02 0.00 -0.00 0.66 -0.15 0.12 0.57 -0.02 0.16 35 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.04 0.14 0.03 36 1 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.03 -0.16 0.02 37 1 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.21 -0.08 0.03 38 1 -0.00 -0.00 0.00 0.04 0.00 -0.08 -0.03 -0.01 0.03 39 1 0.00 -0.00 0.00 0.03 -0.01 0.10 -0.05 0.01 -0.14 40 1 0.00 -0.00 0.00 0.03 -0.02 0.13 -0.03 0.03 -0.17 41 1 -0.00 -0.00 0.00 -0.15 -0.05 0.10 0.21 0.07 -0.14 42 1 0.00 -0.00 -0.00 -0.05 0.03 0.02 -0.03 0.03 0.01 43 1 0.10 0.03 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.00 -0.00 0.00 0.02 0.00 -0.03 0.02 -0.00 -0.02 45 1 0.49 0.01 0.16 0.00 0.00 0.00 0.00 -0.00 0.00 46 1 -0.05 -0.11 0.33 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.03 -0.12 0.34 0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.47 0.01 0.16 0.00 0.00 0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1496.8536 1502.0228 1531.6721 Red. masses -- 1.0630 1.0723 4.9598 Frc consts -- 1.4032 1.4253 6.8557 IR Inten -- 11.5195 7.8767 28.2139 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.33 -0.19 -0.14 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.15 0.10 0.05 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.08 -0.07 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.02 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 12 6 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.10 0.08 0.05 13 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.02 -0.02 0.00 -0.00 -0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.00 16 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.18 0.03 0.16 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.01 -0.00 0.02 0.00 -0.00 0.01 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.14 -0.09 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.02 0.04 0.07 0.10 -0.04 0.06 -0.03 0.04 -0.00 33 1 0.00 -0.05 0.08 -0.00 -0.02 0.03 -0.18 0.39 -0.10 34 1 0.10 -0.01 0.02 0.05 -0.03 0.00 0.15 -0.37 -0.06 35 1 -0.08 -0.30 -0.20 0.55 -0.32 0.30 -0.05 0.03 -0.03 36 1 -0.02 0.61 -0.22 -0.21 -0.07 0.44 0.01 0.02 -0.04 37 1 0.57 0.26 0.12 0.28 0.01 -0.40 -0.02 0.01 0.06 38 1 0.01 0.00 -0.02 0.03 0.00 -0.05 -0.10 -0.01 0.16 39 1 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.00 -0.01 41 1 0.03 0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.00 -0.00 42 1 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.07 -0.24 0.18 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.33 0.09 0.24 45 1 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 47 1 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1536.8105 1563.4040 1593.2626 Red. masses -- 3.3417 3.8448 5.1684 Frc consts -- 4.6501 5.5369 7.7300 IR Inten -- 4.4290 173.4490 68.1280 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 6 7 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.13 -0.04 0.07 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 0.01 0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.22 0.04 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.11 0.02 -0.01 -0.00 -0.00 0.00 0.27 0.06 -0.07 16 6 0.00 0.00 -0.00 -0.11 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.08 -0.05 0.21 0.00 -0.00 0.00 -0.20 -0.07 0.22 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.15 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.10 -0.04 0.11 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 22 6 0.06 0.04 -0.18 0.00 0.00 -0.00 0.06 0.03 -0.16 23 6 -0.00 -0.00 -0.00 0.24 0.04 0.06 0.00 0.00 0.00 24 6 -0.07 -0.02 0.02 -0.00 -0.00 0.00 0.20 0.06 -0.11 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 26 6 0.10 -0.00 0.05 0.00 -0.00 0.00 -0.09 0.00 -0.05 27 6 0.07 0.06 -0.15 0.00 0.00 -0.00 0.01 -0.02 0.08 28 6 0.03 0.04 -0.10 0.00 0.00 -0.00 -0.06 -0.05 0.12 29 6 0.10 -0.01 0.08 0.00 -0.00 0.00 -0.16 -0.01 -0.02 30 6 -0.15 -0.03 0.02 -0.00 -0.00 -0.00 0.14 0.04 -0.07 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.04 0.00 -0.02 -0.01 0.03 -0.00 -0.13 -0.00 -0.07 33 1 0.01 -0.01 0.00 -0.02 0.06 0.02 0.00 -0.01 -0.01 34 1 -0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 35 1 0.04 -0.03 0.01 -0.01 0.00 -0.01 0.04 -0.02 0.02 36 1 -0.03 0.05 0.04 0.01 -0.00 -0.01 -0.03 0.05 0.06 37 1 0.06 0.02 -0.01 -0.01 -0.00 0.00 0.04 0.01 -0.00 38 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.45 0.03 0.38 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.36 0.02 0.25 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.44 0.09 -0.02 0.00 0.00 -0.00 42 1 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.02 0.02 0.00 43 1 -0.24 -0.06 0.03 -0.00 0.00 -0.00 -0.28 -0.06 0.08 44 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 45 1 -0.35 -0.06 0.03 -0.00 -0.00 0.00 0.37 0.05 -0.03 46 1 -0.28 -0.15 0.37 -0.00 -0.00 0.01 0.21 0.09 -0.19 47 1 -0.26 -0.14 0.32 -0.00 -0.00 0.00 0.21 0.12 -0.27 48 1 -0.40 -0.08 0.06 -0.01 -0.00 0.00 0.38 0.05 0.01 115 116 117 A A A Frequencies -- 1598.3780 1607.9204 1649.5798 Red. masses -- 4.5915 8.6081 7.7736 Frc consts -- 6.9114 13.1125 12.4628 IR Inten -- 113.8742 26.0700 0.5702 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 0.13 -0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.32 -0.09 0.18 -0.09 -0.03 0.07 7 7 -0.12 0.07 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.14 0.14 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.08 -0.02 -0.01 -0.02 -0.01 0.00 12 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.46 0.12 -0.16 0.13 0.03 -0.06 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.01 0.00 -0.01 0.14 0.07 -0.27 0.01 0.04 -0.17 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.23 -0.24 0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.09 -0.05 0.22 -0.02 -0.02 0.10 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 -0.15 -0.01 -0.03 0.16 -0.09 0.36 25 6 0.26 -0.15 -0.10 -0.01 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.12 -0.01 0.06 -0.17 0.03 -0.16 27 6 -0.00 0.00 -0.00 -0.01 -0.02 0.06 -0.01 0.08 -0.24 28 6 0.00 0.00 -0.01 0.01 0.05 -0.14 -0.01 -0.08 0.24 29 6 0.01 0.00 -0.00 -0.03 0.02 -0.06 0.19 -0.02 0.14 30 6 -0.01 -0.00 0.01 0.03 -0.05 0.17 -0.16 0.08 -0.31 31 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 0.00 -0.00 0.00 -0.26 0.00 -0.15 -0.09 -0.00 -0.05 33 1 0.04 -0.13 0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.00 34 1 0.11 -0.07 0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 0.05 -0.02 0.02 0.01 -0.00 0.01 36 1 0.00 -0.00 0.00 -0.05 0.08 0.09 -0.01 0.02 0.02 37 1 -0.00 -0.00 -0.00 0.06 0.01 -0.01 0.01 0.00 -0.00 38 1 -0.01 -0.01 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 -0.45 0.35 0.06 0.02 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.02 0.00 -0.00 0.23 0.04 0.01 0.06 0.01 0.06 44 1 -0.45 0.14 0.32 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.02 -0.00 0.00 -0.32 -0.04 0.04 0.23 0.08 -0.15 46 1 -0.01 -0.00 0.01 0.02 0.00 0.00 -0.27 -0.07 0.10 47 1 -0.01 -0.01 0.01 -0.18 -0.06 0.12 0.28 0.09 -0.14 48 1 -0.02 -0.00 -0.00 -0.02 0.02 -0.07 -0.26 -0.08 0.13 118 119 120 A A A Frequencies -- 1683.8160 1695.5152 1709.9866 Red. masses -- 8.7905 6.3141 7.9330 Frc consts -- 14.6842 10.6945 13.6670 IR Inten -- 83.2698 124.3659 166.0330 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 3 9 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.03 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 12 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.08 0.09 -0.38 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.07 0.24 -0.00 -0.00 0.00 0.38 0.07 0.01 17 6 0.09 -0.03 0.26 -0.00 -0.00 0.00 0.29 0.03 0.16 18 6 0.00 0.00 0.00 0.05 0.01 -0.02 0.00 0.00 -0.00 19 6 -0.06 0.04 -0.29 0.00 0.00 -0.00 -0.32 -0.03 -0.16 20 6 0.14 0.07 -0.23 0.00 0.00 -0.00 -0.34 -0.07 0.03 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.09 -0.10 0.45 -0.00 -0.00 0.00 0.24 0.04 0.02 24 6 0.00 0.00 -0.00 -0.20 -0.05 0.08 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.32 0.06 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.09 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.04 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.01 0.00 0.01 -0.02 0.02 -0.01 33 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.03 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 38 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.30 -0.05 -0.10 -0.00 -0.00 0.00 -0.17 0.02 -0.30 40 1 0.31 0.06 0.00 0.00 0.00 -0.00 0.17 -0.03 0.32 41 1 -0.24 -0.02 -0.15 -0.00 -0.00 0.00 0.29 0.09 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.02 0.00 -0.02 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.36 -0.01 -0.10 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.08 -0.11 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.09 0.12 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.35 0.01 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2414.2672 3092.6252 3110.2203 Red. masses -- 12.6885 1.0354 1.0849 Frc consts -- 43.5745 5.8346 6.1835 IR Inten -- 181.8741 24.8270 5.9593 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.51 -0.15 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.03 -0.06 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.01 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.20 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.60 -0.39 0.69 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 35 1 -0.00 0.00 -0.00 -0.29 -0.19 0.33 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.08 0.24 0.03 0.00 0.01 37 1 0.00 -0.00 0.00 -0.23 0.54 -0.19 -0.02 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3122.5743 3172.2449 3194.2634 Red. masses -- 1.0633 1.1037 1.1030 Frc consts -- 6.1084 6.5436 6.6310 IR Inten -- 24.1710 28.9288 10.9318 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 12 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.07 -0.04 0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.05 -0.03 0.06 33 1 0.84 0.25 0.06 -0.00 -0.00 -0.00 0.02 0.01 0.00 34 1 -0.15 -0.19 0.40 0.00 0.00 -0.00 0.01 0.01 -0.03 35 1 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.53 -0.33 0.61 36 1 -0.00 -0.00 -0.00 -0.63 -0.11 -0.27 -0.32 -0.04 -0.15 37 1 -0.00 0.00 -0.00 -0.25 0.63 -0.21 0.13 -0.28 0.09 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3200.2532 3235.9901 3241.8494 Red. masses -- 1.1043 1.0889 1.0904 Frc consts -- 6.6634 6.7185 6.7521 IR Inten -- 0.3738 6.2255 1.8917 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 -0.00 -0.00 0.04 -0.00 0.03 -0.01 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.07 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.13 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.27 -0.35 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.27 0.76 0.00 0.03 -0.08 46 1 -0.00 -0.00 0.00 -0.04 0.00 -0.03 -0.37 0.03 -0.24 47 1 0.00 -0.00 0.00 -0.48 0.04 -0.31 0.07 -0.01 0.04 48 1 0.00 0.00 -0.00 -0.00 -0.03 0.10 -0.03 -0.28 0.84 130 131 132 A A A Frequencies -- 3249.5829 3250.2221 3256.2370 Red. masses -- 1.0966 1.0888 1.0956 Frc consts -- 6.8228 6.7767 6.8446 IR Inten -- 4.4166 0.0220 0.6981 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.01 27 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 -0.04 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.56 -0.22 0.59 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.03 -0.01 0.04 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.16 0.06 -0.50 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.02 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.02 -0.19 0.54 0.00 0.00 -0.00 0.00 0.02 -0.06 46 1 0.09 -0.01 0.06 0.00 -0.00 0.00 0.75 -0.06 0.47 47 1 0.68 -0.06 0.43 -0.00 0.00 -0.00 -0.08 0.01 -0.05 48 1 -0.00 -0.01 0.03 0.00 0.00 -0.00 -0.02 -0.14 0.42 133 134 135 A A A Frequencies -- 3261.7283 3268.0742 3296.2303 Red. masses -- 1.0961 1.0947 1.0973 Frc consts -- 6.8708 6.8883 7.0242 IR Inten -- 2.6239 3.3235 0.9072 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.03 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.06 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.04 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.36 -0.14 0.37 0.03 0.01 -0.03 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.65 -0.26 0.71 0.00 -0.00 -0.00 41 1 0.26 -0.10 0.79 0.01 -0.00 0.02 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.26 -0.31 0.63 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.46 0.46 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3299.9696 3304.0668 3721.1446 Red. masses -- 1.1023 1.0960 1.0666 Frc consts -- 7.0725 7.0493 8.7016 IR Inten -- 4.3724 10.4806 327.5519 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 0.03 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.05 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.23 0.96 -0.15 39 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.22 -0.27 0.55 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.63 0.03 0.77 0.00 -0.00 0.00 44 1 -0.09 0.53 -0.53 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.02 0.05 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6236.00880******************** X 0.99930 0.03727 0.00273 Y -0.03422 0.88332 0.46751 Z 0.01502 -0.46728 0.88398 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01389 0.00296 0.00287 Rotational constants (GHZ): 0.28941 0.06175 0.05983 Zero-point vibrational energy 952263.5 (Joules/Mol) 227.59644 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.38 32.08 32.86 48.34 53.97 (Kelvin) 72.44 78.89 96.83 103.64 133.71 171.04 197.14 208.77 232.76 273.62 294.36 305.23 326.70 347.82 350.16 403.55 413.82 422.90 445.13 461.68 492.94 531.83 568.49 586.78 589.88 621.25 638.64 682.64 696.10 749.54 767.05 777.42 794.76 824.18 828.39 847.40 886.43 892.46 914.21 927.78 947.92 981.44 1001.59 1014.26 1041.64 1052.59 1075.52 1094.25 1123.18 1131.05 1134.27 1149.11 1223.43 1236.03 1243.19 1268.44 1273.47 1285.01 1337.02 1340.25 1351.05 1414.11 1421.64 1432.23 1433.69 1441.85 1460.21 1470.24 1492.35 1510.21 1531.44 1555.19 1572.68 1619.21 1636.93 1648.42 1658.88 1693.62 1708.57 1712.25 1732.55 1759.07 1785.00 1790.33 1799.89 1830.94 1849.45 1902.98 1919.72 1922.77 1932.41 1938.36 1951.68 1966.61 1982.34 1999.44 2022.27 2023.97 2046.27 2065.54 2104.54 2137.31 2152.61 2153.64 2161.08 2203.73 2211.13 2249.39 2292.35 2299.71 2313.44 2373.38 2422.64 2439.47 2460.29 3473.59 4449.60 4474.91 4492.69 4564.15 4595.83 4604.45 4655.87 4664.30 4675.42 4676.34 4685.00 4692.90 4702.03 4742.54 4747.92 4753.82 5353.90 Zero-point correction= 0.362698 (Hartree/Particle) Thermal correction to Energy= 0.388943 Thermal correction to Enthalpy= 0.389887 Thermal correction to Gibbs Free Energy= 0.302349 Sum of electronic and zero-point Energies= -1794.519229 Sum of electronic and thermal Energies= -1794.492984 Sum of electronic and thermal Enthalpies= -1794.492040 Sum of electronic and thermal Free Energies= -1794.579578 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.065 100.499 184.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.951 Vibrational 242.288 94.538 103.174 Vibration 1 0.593 1.987 7.754 Vibration 2 0.593 1.985 6.418 Vibration 3 0.593 1.985 6.371 Vibration 4 0.594 1.983 5.605 Vibration 5 0.594 1.982 5.386 Vibration 6 0.595 1.977 4.804 Vibration 7 0.596 1.976 4.635 Vibration 8 0.598 1.970 4.231 Vibration 9 0.598 1.967 4.097 Vibration 10 0.602 1.954 3.597 Vibration 11 0.609 1.934 3.119 Vibration 12 0.614 1.916 2.845 Vibration 13 0.616 1.908 2.735 Vibration 14 0.622 1.889 2.529 Vibration 15 0.633 1.853 2.226 Vibration 16 0.640 1.833 2.091 Vibration 17 0.643 1.822 2.025 Vibration 18 0.651 1.800 1.902 Vibration 19 0.658 1.776 1.790 Vibration 20 0.659 1.774 1.778 Vibration 21 0.680 1.710 1.531 Vibration 22 0.685 1.697 1.488 Vibration 23 0.689 1.685 1.451 Vibration 24 0.699 1.656 1.366 Vibration 25 0.706 1.634 1.306 Vibration 26 0.722 1.590 1.200 Vibration 27 0.742 1.535 1.081 Vibration 28 0.762 1.481 0.981 Vibration 29 0.772 1.453 0.934 Vibration 30 0.774 1.449 0.927 Vibration 31 0.793 1.401 0.853 Vibration 32 0.803 1.374 0.815 Vibration 33 0.831 1.307 0.725 Vibration 34 0.840 1.286 0.700 Vibration 35 0.876 1.204 0.608 Vibration 36 0.888 1.177 0.580 Vibration 37 0.895 1.161 0.565 Vibration 38 0.908 1.134 0.539 Vibration 39 0.929 1.090 0.499 Vibration 40 0.932 1.084 0.493 Vibration 41 0.946 1.055 0.469 Vibration 42 0.976 0.998 0.423 Vibration 43 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.849966-139 -139.070598 -320.221887 Total V=0 0.573796D+28 27.758758 63.916902 Vib (Bot) 0.891507-155 -155.049875 -357.015531 Vib (Bot) 1 0.182026D+02 1.260134 2.901566 Vib (Bot) 2 0.928828D+01 0.967935 2.228753 Vib (Bot) 3 0.906967D+01 0.957592 2.204936 Vib (Bot) 4 0.616055D+01 0.789620 1.818166 Vib (Bot) 5 0.551691D+01 0.741696 1.707817 Vib (Bot) 6 0.410574D+01 0.613391 1.412385 Vib (Bot) 7 0.376839D+01 0.576156 1.326648 Vib (Bot) 8 0.306548D+01 0.486498 1.120203 Vib (Bot) 9 0.286227D+01 0.456711 1.051616 Vib (Bot) 10 0.221126D+01 0.344640 0.793564 Vib (Bot) 11 0.171948D+01 0.235397 0.542021 Vib (Bot) 12 0.148514D+01 0.171768 0.395510 Vib (Bot) 13 0.139935D+01 0.145928 0.336011 Vib (Bot) 14 0.124897D+01 0.096551 0.222317 Vib (Bot) 15 0.105235D+01 0.022159 0.051024 Vib (Bot) 16 0.972891D+00 -0.011936 -0.027483 Vib (Bot) 17 0.935414D+00 -0.028996 -0.066766 Vib (Bot) 18 0.868490D+00 -0.061235 -0.140999 Vib (Bot) 19 0.810445D+00 -0.091276 -0.210172 Vib (Bot) 20 0.804435D+00 -0.094509 -0.217615 Vib (Bot) 21 0.685303D+00 -0.164118 -0.377895 Vib (Bot) 22 0.665751D+00 -0.176688 -0.406839 Vib (Bot) 23 0.649205D+00 -0.187618 -0.432007 Vib (Bot) 24 0.611411D+00 -0.213666 -0.491985 Vib (Bot) 25 0.585525D+00 -0.232455 -0.535247 Vib (Bot) 26 0.541077D+00 -0.266741 -0.614195 Vib (Bot) 27 0.492655D+00 -0.307457 -0.707946 Vib (Bot) 28 0.452695D+00 -0.344195 -0.792537 Vib (Bot) 29 0.434513D+00 -0.361998 -0.833531 Vib (Bot) 30 0.431534D+00 -0.364985 -0.840408 Vib (Bot) 31 0.402965D+00 -0.394732 -0.908905 Vib (Bot) 32 0.388250D+00 -0.410888 -0.946105 Vib (Bot) 33 0.354172D+00 -0.450786 -1.037973 Vib (Bot) 34 0.344554D+00 -0.462743 -1.065505 Vib (Bot) 35 0.309569D+00 -0.509243 -1.172576 Vib (Bot) 36 0.299109D+00 -0.524171 -1.206948 Vib (Bot) 37 0.293122D+00 -0.532952 -1.227168 Vib (Bot) 38 0.283446D+00 -0.547529 -1.260732 Vib (Bot) 39 0.267922D+00 -0.571992 -1.317060 Vib (Bot) 40 0.265785D+00 -0.575470 -1.325068 Vib (Bot) 41 0.256395D+00 -0.591091 -1.361036 Vib (Bot) 42 0.238343D+00 -0.622798 -1.434045 Vib (Bot) 43 0.235689D+00 -0.627661 -1.445244 Vib (V=0) 0.601840D+12 11.779481 27.123257 Vib (V=0) 1 0.187095D+02 1.272062 2.929031 Vib (V=0) 2 0.980173D+01 0.991303 2.282559 Vib (V=0) 3 0.958345D+01 0.981522 2.260037 Vib (V=0) 4 0.668081D+01 0.824829 1.899239 Vib (V=0) 5 0.603952D+01 0.781002 1.798324 Vib (V=0) 6 0.463607D+01 0.666150 1.533867 Vib (V=0) 7 0.430142D+01 0.633612 1.458945 Vib (V=0) 8 0.360599D+01 0.557024 1.282595 Vib (V=0) 9 0.340562D+01 0.532196 1.225426 Vib (V=0) 10 0.276709D+01 0.442023 1.017795 Vib (V=0) 11 0.229070D+01 0.359968 0.828857 Vib (V=0) 12 0.206705D+01 0.315351 0.726122 Vib (V=0) 13 0.198600D+01 0.297979 0.686122 Vib (V=0) 14 0.184533D+01 0.266075 0.612659 Vib (V=0) 15 0.166509D+01 0.221438 0.509879 Vib (V=0) 16 0.159385D+01 0.202449 0.466155 Vib (V=0) 17 0.156066D+01 0.193308 0.445109 Vib (V=0) 18 0.150214D+01 0.176709 0.406888 Vib (V=0) 19 0.145227D+01 0.162048 0.373129 Vib (V=0) 20 0.144716D+01 0.160517 0.369604 Vib (V=0) 21 0.134832D+01 0.129792 0.298856 Vib (V=0) 22 0.133260D+01 0.124700 0.287133 Vib (V=0) 23 0.131943D+01 0.120387 0.277200 Vib (V=0) 24 0.128983D+01 0.110531 0.254507 Vib (V=0) 25 0.126996D+01 0.103790 0.238986 Vib (V=0) 26 0.123673D+01 0.092273 0.212467 Vib (V=0) 27 0.120193D+01 0.079880 0.183931 Vib (V=0) 28 0.117449D+01 0.069848 0.160831 Vib (V=0) 29 0.116242D+01 0.065363 0.150505 Vib (V=0) 30 0.116047D+01 0.064634 0.148826 Vib (V=0) 31 0.114217D+01 0.057730 0.132929 Vib (V=0) 32 0.113304D+01 0.054245 0.124903 Vib (V=0) 33 0.111273D+01 0.046390 0.106816 Vib (V=0) 34 0.110722D+01 0.044234 0.101853 Vib (V=0) 35 0.108808D+01 0.036659 0.084410 Vib (V=0) 36 0.108264D+01 0.034483 0.079400 Vib (V=0) 37 0.107959D+01 0.033257 0.076578 Vib (V=0) 38 0.107475D+01 0.031309 0.072092 Vib (V=0) 39 0.106726D+01 0.028270 0.065093 Vib (V=0) 40 0.106625D+01 0.027860 0.064150 Vib (V=0) 41 0.106191D+01 0.026086 0.060065 Vib (V=0) 42 0.105390D+01 0.022800 0.052499 Vib (V=0) 43 0.105277D+01 0.022331 0.051420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.265420D+08 7.423934 17.094239 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003155 -0.000001950 2 9 0.000000447 -0.000002411 -0.000000250 3 9 -0.000000281 0.000001275 0.000000504 4 8 -0.000000311 0.000001396 0.000000661 5 7 -0.000000009 -0.000001199 0.000003116 6 7 0.000000054 -0.000000234 -0.000001575 7 7 -0.000000247 0.000000204 0.000003839 8 7 -0.000000033 -0.000001293 0.000005208 9 7 -0.000000465 0.000002746 -0.000000948 10 6 0.000000033 0.000000000 0.000000238 11 6 0.000000166 -0.000000466 -0.000001584 12 6 0.000000187 -0.000001410 0.000001438 13 6 -0.000000115 0.000000360 0.000000346 14 6 -0.000000021 0.000001015 -0.000002776 15 6 0.000000404 -0.000001038 -0.000001687 16 6 0.000000157 -0.000000893 0.000000166 17 6 -0.000000413 0.000001940 0.000000578 18 6 0.000000194 -0.000001146 -0.000001668 19 6 0.000000130 -0.000000601 0.000000137 20 6 -0.000000486 0.000002256 0.000000670 21 6 0.000000132 -0.000001931 0.000003863 22 6 0.000000637 -0.000002775 -0.000001763 23 6 -0.000000201 0.000000974 0.000000467 24 6 0.000000233 -0.000000300 -0.000001503 25 6 -0.000000439 0.000000183 0.000005304 26 6 0.000000393 -0.000001144 -0.000001868 27 6 -0.000000207 0.000001352 -0.000001056 28 6 0.000000160 -0.000000336 -0.000001817 29 6 -0.000000246 0.000002125 -0.000000803 30 6 -0.000000113 0.000001292 -0.000001257 31 6 -0.000000439 0.000002076 -0.000001036 32 1 0.000000392 -0.000001432 -0.000001955 33 1 0.000000185 -0.000001423 0.000001592 34 1 0.000000422 -0.000002601 0.000000999 35 1 -0.000000236 0.000002010 -0.000002391 36 1 -0.000000110 0.000001481 -0.000002720 37 1 0.000000124 0.000000673 -0.000004032 38 1 -0.000000413 0.000001552 0.000001877 39 1 -0.000000581 0.000002908 0.000000773 40 1 0.000000313 -0.000001602 -0.000000030 41 1 -0.000000718 0.000003481 0.000000906 42 1 0.000000393 -0.000003136 0.000003370 43 1 0.000000832 -0.000003735 -0.000002027 44 1 -0.000000565 0.000001015 0.000006175 45 1 0.000000584 -0.000002384 -0.000002360 46 1 -0.000000350 0.000001950 -0.000000690 47 1 0.000000309 -0.000000989 -0.000002065 48 1 -0.000000624 0.000003369 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000121 RMS 0.000000020 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00156 0.00179 0.00288 0.00331 0.00469 Eigenvalues --- 0.00613 0.00872 0.01070 0.01363 0.01498 Eigenvalues --- 0.01537 0.01617 0.01709 0.01791 0.01811 Eigenvalues --- 0.01895 0.01934 0.02246 0.02263 0.02306 Eigenvalues --- 0.02404 0.02415 0.02490 0.02508 0.02523 Eigenvalues --- 0.02680 0.02806 0.02886 0.02892 0.03481 Eigenvalues --- 0.03774 0.03878 0.03887 0.04281 0.04393 Eigenvalues --- 0.04547 0.04603 0.04775 0.04896 0.05264 Eigenvalues --- 0.05521 0.05921 0.06319 0.06669 0.07495 Eigenvalues --- 0.07869 0.07971 0.08146 0.08358 0.09584 Eigenvalues --- 0.09805 0.10618 0.11164 0.11189 0.11543 Eigenvalues --- 0.11843 0.11941 0.12014 0.12327 0.12491 Eigenvalues --- 0.12656 0.14015 0.14802 0.15285 0.15573 Eigenvalues --- 0.16654 0.17516 0.17572 0.17682 0.18302 Eigenvalues --- 0.18434 0.18759 0.18898 0.19230 0.19383 Eigenvalues --- 0.19717 0.19927 0.20706 0.21617 0.21869 Eigenvalues --- 0.22639 0.23610 0.23695 0.24025 0.25803 Eigenvalues --- 0.25903 0.27488 0.27880 0.28727 0.30131 Eigenvalues --- 0.30364 0.30730 0.30831 0.31853 0.33449 Eigenvalues --- 0.34374 0.34985 0.34995 0.35205 0.35360 Eigenvalues --- 0.35426 0.35860 0.36623 0.36855 0.36997 Eigenvalues --- 0.37249 0.37408 0.37478 0.37580 0.37876 Eigenvalues --- 0.37972 0.38179 0.38449 0.38642 0.38969 Eigenvalues --- 0.41411 0.41802 0.43144 0.43375 0.43758 Eigenvalues --- 0.44451 0.44954 0.45980 0.46381 0.48216 Eigenvalues --- 0.48802 0.48842 0.49708 0.50137 0.50444 Eigenvalues --- 0.50746 0.52560 0.53395 0.55007 0.55136 Eigenvalues --- 0.59845 0.63384 1.31949 Angle between quadratic step and forces= 75.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29695 0.00000 0.00000 0.00000 0.00000 3.29695 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24157 R3 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R4 2.53282 0.00000 0.00000 0.00000 0.00000 2.53282 R5 2.65946 -0.00000 0.00000 0.00000 0.00000 2.65946 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R8 2.74168 0.00000 0.00000 0.00000 0.00000 2.74168 R9 2.53507 0.00000 0.00000 -0.00000 -0.00000 2.53506 R10 2.44955 -0.00000 0.00000 -0.00000 -0.00000 2.44955 R11 2.60901 0.00000 0.00000 0.00000 0.00000 2.60901 R12 2.49823 0.00000 0.00000 0.00000 0.00000 2.49823 R13 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R14 2.56153 -0.00000 0.00000 -0.00000 -0.00000 2.56153 R15 2.18835 -0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.93964 0.00000 0.00000 0.00000 0.00000 2.93964 R17 2.92477 -0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 R21 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R23 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R24 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R25 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61516 -0.00000 0.00000 -0.00000 -0.00000 2.61516 R30 2.63069 0.00000 0.00000 0.00000 0.00000 2.63069 R31 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R32 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R35 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R36 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R37 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04074 -0.00000 0.00000 -0.00000 -0.00000 2.04074 R40 2.64813 0.00000 0.00000 0.00000 0.00000 2.64813 R41 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R42 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R45 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R46 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R47 2.64600 -0.00000 0.00000 -0.00000 -0.00000 2.64600 R48 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R49 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 A1 1.56106 0.00000 0.00000 0.00000 0.00000 1.56106 A2 1.87589 -0.00000 0.00000 -0.00000 -0.00000 1.87589 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A5 2.26362 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A7 1.79319 -0.00000 0.00000 -0.00000 -0.00000 1.79319 A8 1.79201 0.00000 0.00000 0.00000 0.00000 1.79201 A9 1.87171 0.00000 0.00000 0.00000 0.00000 1.87171 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A12 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A13 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A14 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94092 -0.00000 0.00000 0.00000 0.00000 1.94092 A16 1.94873 0.00000 0.00000 -0.00000 -0.00000 1.94873 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A19 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A20 1.88201 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A21 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A22 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A23 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A26 1.91140 0.00000 0.00000 -0.00000 -0.00000 1.91140 A27 2.13232 0.00000 0.00000 0.00000 0.00000 2.13232 A28 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A29 2.03543 0.00000 0.00000 0.00000 0.00000 2.03543 A30 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91868 -0.00000 0.00000 -0.00000 -0.00000 1.91868 A33 1.90312 0.00000 0.00000 0.00000 0.00000 1.90312 A34 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A35 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A36 1.98876 0.00000 0.00000 0.00000 0.00000 1.98876 A37 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A38 2.18055 0.00000 0.00000 -0.00000 -0.00000 2.18055 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 A41 2.15993 -0.00000 0.00000 -0.00000 -0.00000 2.15993 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A43 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A44 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A45 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A46 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A47 2.20346 -0.00000 0.00000 -0.00000 -0.00000 2.20346 A48 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 A49 2.11471 -0.00000 0.00000 -0.00000 -0.00000 2.11471 A50 2.12630 -0.00000 0.00000 0.00000 0.00000 2.12630 A51 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A52 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A53 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A54 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A55 2.13961 -0.00000 0.00000 -0.00000 -0.00000 2.13961 A56 2.21843 -0.00000 0.00000 0.00000 0.00000 2.21843 A57 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A58 2.10973 0.00000 0.00000 0.00000 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1.25955 D48 -3.04227 0.00000 0.00000 0.00000 0.00000 -3.04227 D49 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D50 1.18266 0.00000 0.00000 0.00000 0.00000 1.18266 D51 -1.95756 0.00000 0.00000 0.00000 0.00000 -1.95756 D52 -0.93614 -0.00000 0.00000 0.00000 0.00000 -0.93614 D53 2.20682 0.00000 0.00000 0.00000 0.00000 2.20682 D54 1.10635 0.00000 0.00000 0.00000 0.00000 1.10635 D55 -0.99474 -0.00000 0.00000 0.00000 0.00000 -0.99474 D56 -3.08719 -0.00000 0.00000 -0.00000 -0.00000 -3.08719 D57 -1.06254 -0.00000 0.00000 -0.00000 -0.00000 -1.06254 D58 3.11955 -0.00000 0.00000 -0.00000 -0.00000 3.11955 D59 1.02711 -0.00000 0.00000 -0.00000 -0.00000 1.02711 D60 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D61 1.05355 0.00000 0.00000 -0.00000 -0.00000 1.05355 D62 -1.03890 -0.00000 0.00000 -0.00000 -0.00000 -1.03890 D63 1.86195 0.00000 0.00000 0.00000 0.00000 1.86195 D64 -1.28270 -0.00000 0.00000 0.00000 0.00000 -1.28269 D65 -2.25687 0.00000 0.00000 0.00000 0.00000 -2.25687 D66 0.88167 -0.00000 0.00000 0.00000 0.00000 0.88167 D67 -0.17294 0.00000 0.00000 0.00000 0.00000 -0.17294 D68 2.96560 -0.00000 0.00000 0.00000 0.00000 2.96560 D69 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D70 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13522 0.00000 0.00000 -0.00000 -0.00000 -3.13522 D72 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D73 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D74 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D77 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D78 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D82 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D83 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D84 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D85 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D86 -3.12656 0.00000 0.00000 0.00000 0.00000 -3.12656 D87 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95672 0.00000 0.00000 0.00002 0.00002 -2.95670 D90 0.18495 0.00000 0.00000 0.00002 0.00002 0.18497 D91 0.19311 0.00000 0.00000 0.00002 0.00002 0.19313 D92 -2.94840 0.00000 0.00000 0.00002 0.00002 -2.94839 D93 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00225 -0.00000 0.00000 0.00000 0.00000 -0.00225 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D98 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D101 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D102 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D103 0.00809 -0.00000 0.00000 0.00000 0.00000 0.00809 D104 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D108 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D112 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D116 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D119 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D124 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.617260D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7447 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7154 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3515 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3403 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4073 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.349 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4508 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3415 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2962 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3806 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3227 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.158 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5556 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5477 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5308 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0927 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3955 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0924 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3921 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0836 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4751 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4013 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4008 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0836 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4002 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.438 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4419 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4805 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1924 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6233 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.6962 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7405 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.742 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6747 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2408 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5448 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.076 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4884 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.492 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2063 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6541 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4423 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0621 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5072 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.831 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4389 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8196 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5879 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5151 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9178 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5151 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.1731 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.2054 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6214 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.873 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5306 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9325 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0405 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8156 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6113 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9477 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1159 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9362 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8632 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3803 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7547 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8893 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2168 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.892 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7878 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9618 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2489 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0079 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1638 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8282 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4267 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7366 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8367 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3012 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5904 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.1069 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0806 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8788 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0383 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4115 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2888 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2997 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3529 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.477 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1701 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6476 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7384 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6133 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6795 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3117 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0047 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6439 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9941 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3618 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5691 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4703 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9595 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.5926 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5037 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9036 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3434 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8048 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8516 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0035 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0003 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3569 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3528 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1379 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -166.1151 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -47.0049 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.5875 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5447 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8072 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4433 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5717 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1436 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.6542 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3307 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7589 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.141 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2646 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.977 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4286 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.251 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9128 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.033 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6136 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2352 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4648 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.92 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5086 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4197 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8868 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1563 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.2064 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.3628 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5335 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1708 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.26 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8176 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.8197 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.3889 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.9537 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2461 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2089 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.7204 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.0798 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.883 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6708 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8706 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1666 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.309 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7695 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7615 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.16 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6368 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4417 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.3894 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.9943 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.8828 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.879 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7373 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.8489 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2526 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3637 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5247 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6819 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.493 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.309 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5161 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.9089 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.9162 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.44 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9399 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6351 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1352 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9287 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.434 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.003 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4917 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6792 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2261 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1724 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7329 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0812 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.8917 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5676 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4053 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2986 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1387 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8437 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4064 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.4067 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.5979 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0653 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.93 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9664 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0793 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1289 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8254 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9121 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0418 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1145 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9316 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5317 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2165 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4637 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7881 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6292 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2078 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3662 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7967 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2539 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8768 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0075 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6153 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0615 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8412 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8964 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0063 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0574 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.877 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5674 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2522 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1531 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9727 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9436 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.304630D+01 0.774293D+01 0.258276D+02 x -0.187819D+01 -0.477388D+01 -0.159240D+02 y -0.122835D+01 -0.312215D+01 -0.104144D+02 z 0.205998D+01 0.523595D+01 0.174652D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.354066D+03 0.524672D+02 0.583776D+02 aniso 0.257012D+03 0.380853D+02 0.423756D+02 xx 0.476780D+03 0.706515D+02 0.786104D+02 yx 0.328048D+02 0.486118D+01 0.540879D+01 yy 0.220121D+03 0.326186D+02 0.362930D+02 zx -0.343794D+02 -0.509451D+01 -0.566841D+01 zy -0.565443D+02 -0.837901D+01 -0.932290D+01 zz 0.365298D+03 0.541315D+02 0.602294D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.58555728 -0.86895833 3.63920410 9 -2.90752563 0.74832474 7.07005600 9 -11.59869194 -0.87336385 6.93289008 8 -2.65546526 -0.19010237 -0.88260258 7 -2.86698437 4.63529072 2.04062235 7 2.86146093 -2.02805448 -0.73233512 7 -4.06177144 4.98997794 -0.18326102 7 -5.67452675 7.57104878 2.79619582 7 10.47108184 -2.42133320 -12.93899411 6 -2.28756646 0.02584876 1.74242443 6 -0.49841585 -2.16078378 2.55426736 6 -1.04130334 2.60865145 2.31711309 6 -4.80812409 -0.21752878 3.14490096 6 -1.50015875 -4.72109509 1.65478359 6 2.15454456 -1.75852110 1.59745551 6 -5.00649977 0.14552361 5.74574128 6 -7.03205184 -0.82205499 1.86314268 6 5.40399119 -1.52713924 -1.03487923 6 -7.25005749 -0.05647232 7.07416745 6 -9.33644709 -1.05273566 3.11096461 6 -3.86721690 6.16444447 3.79782991 6 6.64313152 -0.85986628 1.13439839 6 -9.39674775 -0.66284746 5.69908381 6 6.52586732 -1.72779443 -3.57868854 6 -5.72506758 6.77218844 0.36294809 6 9.14839016 -1.65099435 -3.93796383 6 4.94277078 -2.00071520 -5.68271087 6 10.17336941 -1.82357718 -6.34156876 6 5.94784130 -2.17896629 -8.09640080 6 8.56924080 -2.08736458 -8.42926729 6 9.62277694 -2.27234646 -10.92726771 1 -0.43751203 -2.13050165 4.62244903 1 0.49604096 2.90881293 0.97152813 1 -0.30160798 2.69505349 4.23734630 1 -1.54191710 -4.77262404 -0.40485512 1 -3.40705670 -5.04609174 2.37535864 1 -0.27271273 -6.23470022 2.33367724 1 -3.41059214 1.38240837 -1.46589297 1 -6.93097340 -1.13049446 -0.15875586 1 -7.31468392 0.25033982 9.09595867 1 -11.05934054 -1.52539282 2.11184126 1 -3.21742487 6.18812814 5.73474294 1 8.60459503 -0.35896809 1.39204149 1 -7.00226213 7.51736959 -1.04509477 1 10.40799195 -1.47798106 -2.33057685 1 2.91607203 -2.06577793 -5.39809882 1 12.20334437 -1.76724059 -6.61179486 1 4.71833335 -2.38524274 -9.72229816 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.304630D+01 0.774293D+01 0.258276D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.304630D+01 0.774293D+01 0.258276D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.354066D+03 0.524672D+02 0.583776D+02 aniso 0.257012D+03 0.380853D+02 0.423756D+02 xx 0.398794D+03 0.590952D+02 0.657522D+02 yx -0.538918D+01 -0.798594D+00 -0.888555D+00 yy 0.203519D+03 0.301584D+02 0.335558D+02 zx -0.542360D+02 -0.803695D+01 -0.894232D+01 zy 0.334141D+02 0.495145D+01 0.550923D+01 zz 0.459885D+03 0.681480D+02 0.758248D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\14-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RM062X/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.757141563,-1.5516518 991,2.6129402179\F,-3.555105014,-0.9228138049,1.7410209882\F,-6.939251 912,-0.9863430681,-1.4897003774\O,-0.7836598668,0.305901221,-1.2227756 009\N,-2.2026662634,2.0045532759,0.7838992369\N,1.5689327705,-1.037417 636,0.2387858149\N,-1.9938058785,2.7423401653,-0.3260316592\N,-3.82835 9674,3.4665246988,0.7647047607\N,8.6960178334,0.782050583,-1.730449005 4\C,-1.5065238735,-0.1799046824,-0.1173198995\C,-0.8677118277,-1.53843 24122,0.2903454549\C,-1.3867984798,0.8338433295,1.04605071\C,-2.976338 5718,-0.3976348904,-0.4897507733\C,-0.783183186,-2.4913198782,-0.90467 34242\C,0.4984044302,-1.3502659571,0.8993545632\C,-3.9345598673,-0.763 5440475,0.4536837737\C,-3.4206700604,-0.2384631416,-1.8029953255\C,2.6 686581939,-0.9330496192,1.0669403949\C,-5.2701220644,-0.9674396502,0.1 539592864\C,-4.7525757527,-0.4340916951,-2.1575331118\C,-3.3052594057, 2.4388092081,1.4126509778\C,2.4155535834,-1.1743245135,2.3898658035\C, -5.652256468,-0.7952997747,-1.1678757954\C,3.9733966736,-0.5741890656, 0.4798698478\C,-2.99246292,3.60795953,-0.2929622095\C,5.1576485603,-0. 6666565178,1.2233253494\C,4.0335232886,-0.1314026454,-0.8477785014\C,6 .374792879,-0.3166932803,0.6608019806\C,5.2462567533,0.2195664722,-1.4 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